0 B6R0.3 B(C(C)CC)(O)O B120306 [0,0,0,0,0,0|1,0,1]=2 1 B6R0.3 C(#N)C(C(=O)N)N A479345 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.3 C(C(=O)C(=O)O)Br B120321 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.3 C(C(=O)C(=O)O)O H276063 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.3 C(C(=O)C(=O)[O-])F F168911 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.3 C(C(C(=O)Cl)Br)Br D154492 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.3 C(C(C(=O)Cl)Cl)Cl D300835 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.3 C(C(C(=O)N)Br)Br D122847 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.3 C(C(C(=O)N)N)O S134102 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.3 C(C(C(=O)O)Br)Br D155446 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.3 C(C(C(=O)O)N)Cl C153754 [0,0,0,0,0,0|2,0,0]=2 11 B6R0.3 C(C(C(=O)O)N)Cl C341469 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.3 C(C(C(=O)O)N)N D102444 [0,0,0,0,0,0|2,0,0]=2 13 B6R0.3 C(C(C(=O)O)N)N D102445 [0,0,0,0,0,0|2,0,0]=2 14 B6R0.3 C(C(C(=O)O)N)N O105987 [0,0,0,0,0,0|2,0,0]=2 15 B6R0.3 C(C(C(=O)O)N)N S161147 [0,0,0,0,0,0|2,0,0]=2 16 B6R0.3 C(C(C(=O)O)N)O D423121 [0,0,0,0,0,0|2,0,0]=2 17 B6R0.3 C(C(C(=O)O)N)O D423225 [0,0,0,0,0,0|2,0,0]=2 18 B6R0.3 C(C(C(=O)O)N)O L424779 [0,0,0,0,0,0|2,0,0]=2 19 B6R0.3 C(C(C(=O)O)N)O L476400 [0,0,0,0,0,0|2,0,0]=2 20 B6R0.3 C(C(C(=O)O)N)O S103483 [0,0,0,0,0,0|2,0,0]=2 21 B6R0.3 C(C(C(=O)O)N)O S105977 [0,0,0,0,0,0|2,0,0]=2 22 B6R0.3 C(C(C(=O)O)N)O S108219 [0,0,0,0,0,0|2,0,0]=2 23 B6R0.3 C(C(C(=O)O)N)O S118658 [0,0,0,0,0,0|2,0,0]=2 24 B6R0.3 C(C(C(=O)O)N)O S137887 [0,0,0,0,0,0|2,0,0]=2 25 B6R0.3 C(C(C(=O)O)N)O S137888 [0,0,0,0,0,0|2,0,0]=2 26 B6R0.3 C(C(C(=O)O)N)O S432938 [0,0,0,0,0,0|2,0,0]=2 27 B6R0.3 C(C(C(=O)O)N)S C108237 [0,0,0,0,0,0|2,0,0]=2 28 B6R0.3 C(C(C(=O)O)N)S C108238 [0,0,0,0,0,0|2,0,0]=2 29 B6R0.3 C(C(C(=O)O)N)S C110184 [0,0,0,0,0,0|2,0,0]=2 30 B6R0.3 C(C(C(=O)O)N)S C110436 [0,0,0,0,0,0|2,0,0]=2 31 B6R0.3 C(C(C(=O)O)N)S C110437 [0,0,0,0,0,0|2,0,0]=2 32 B6R0.3 C(C(C(=O)O)N)S C113143 [0,0,0,0,0,0|2,0,0]=2 33 B6R0.3 C(C(C(=O)O)N)S C118575 [0,0,0,0,0,0|2,0,0]=2 34 B6R0.3 C(C(C(=O)O)N)S D304972 [0,0,0,0,0,0|2,0,0]=2 35 B6R0.3 C(C(C(=O)O)N)S L424532 [0,0,0,0,0,0|2,0,0]=2 36 B6R0.3 C(C(C(=O)O)N)S L424534 [0,0,0,0,0,0|2,0,0]=2 37 B6R0.3 C(C(C(=O)O)N)S L432833 [0,0,0,0,0,0|2,0,0]=2 38 B6R0.3 C(C(C(=O)O)N)S S161428 [0,0,0,0,0,0|2,0,0]=2 39 B6R0.3 C(C(C(=O)O)N)S S588042 [0,0,0,0,0,0|2,0,0]=2 40 B6R0.3 C(C(C(=O)O)O)N I123583 [0,0,0,0,0,0|2,0,0]=2 41 B6R0.3 C(C(C(=O)O)O)N S137278 [0,0,0,0,0,0|2,0,0]=2 42 B6R0.3 C(C(C(=O)O)O)O D278734 [0,0,0,0,0,0|2,0,0]=2 43 B6R0.3 C=C(CBr)C(=O)O B137347 [0,0,0,0,0,0|1,0,2]=3 44 B6R0.3 CC(=NO)C(=O)C D111028 [0,0,0,0,0,0|3,0,1]=4 45 B6R0.3 CC(=NO)C(=O)C D111029 [0,0,0,0,0,0|3,0,1]=4 46 B6R0.3 CC(=O)C(=O)CBr B185016 [0,0,0,0,0,0|3,0,1]=4 47 B6R0.3 CC(=O)C(=O)OC M136953 [0,0,0,0,0,0|3,0,1]=4 48 B6R0.3 CC(=O)N(C)C=C N124471 [0,0,0,0,0,0|2,0,2]=4 49 B6R0.3 CC(=O)N(C)OC N159405 [0,0,0,0,0,0|3,0,0]=3 50 B6R0.3 CC(C(=O)O)NC I133832 [0,0,0,0,0,0|1,0,0]=1 51 B6R0.3 CC(C(=O)O)NC I135858 [0,0,0,0,0,0|1,0,0]=1 52 B6R0.3 CC(C(=O)O)NC N303350 [0,0,0,0,0,0|1,0,0]=1 53 B6R0.3 CC(C(=O)O)OC M193402 [0,0,0,0,0,0|1,0,0]=1 54 B6R0.3 CC(C(=O)O)OC P477810 [0,0,0,0,0,0|1,0,0]=1 55 B6R0.3 CC(C(CO)N)O S134976 [0,0,0,0,0,0|3,0,1]=4 56 B6R0.3 CC(C(CO)N)O T117147 [0,0,0,0,0,0|3,0,1]=4 57 B6R0.3 CC(C(CO)O)O B152043 [0,0,0,0,0,0|3,0,1]=4 58 B6R0.3 CC(C=C)C(=O)O M404731 [0,0,0,0,0,0|0,0,2]=2 59 B6R0.3 CC(CBr)C(=O)O B135992 [0,0,0,0,0,0|1,0,0]=1 60 B6R0.3 CC(CN)C(=O)O D131745 [0,0,0,0,0,0|1,0,0]=1 61 B6R0.3 CC(CN)C(=O)O R340811 [0,0,0,0,0,0|1,0,0]=1 62 B6R0.3 CC(CN)C(=O)O S340803 [0,0,0,0,0,0|1,0,0]=1 63 B6R0.3 CC(CO)C(=O)O R343446 [0,0,0,0,0,0|1,0,0]=1 64 B6R0.3 CC(CS)C(=O)O M158216 [0,0,0,0,0,0|1,0,0]=1 65 B6R0.3 CC=C(C)C(=O)C M158812 [0,0,0,0,0,0|1,0,2]=3 66 B6R0.3 CC=C(C)C(=O)C M401547 [0,0,0,0,0,0|1,0,2]=3 67 B6R0.3 CC=C(C)C(=O)Cl T161611 [0,0,0,0,0,0|1,0,2]=3 68 B6R0.3 CC=C(C)C(=O)O B137277 [0,0,0,0,0,0|0,0,2]=2 69 B6R0.3 CC=C(C)C(=O)O T107164 [0,0,0,0,0,0|0,0,2]=2 70 B6R0.3 CCC(=C)C(=O)O E477290 [0,0,0,0,0,0|0,0,2]=2 71 B6R0.3 CCC(=O)C(=O)C P106293 [0,0,0,0,0,0|2,0,1]=3 72 B6R0.3 CCC(=O)C(=O)O K106253 [0,0,0,0,0,0|1,0,1]=2 73 B6R0.3 CCC(=O)C(=O)[O-] S161412 [0,0,0,0,0,0|1,0,2]=3 74 B6R0.3 CCC(C(=O)Br)Br B135808 [0,0,0,0,0,0|2,0,0]=2 75 B6R0.3 CCC(C(=O)C)S M102973 [0,0,0,0,0,0|2,0,0]=2 76 B6R0.3 CCC(C(=O)Cl)Br B192121 [0,0,0,0,0,0|2,0,0]=2 77 B6R0.3 CCC(C(=O)Cl)Cl C139250 [0,0,0,0,0,0|2,0,0]=2 78 B6R0.3 CCC(C(=O)N)Cl B301389 [0,0,0,0,0,0|2,0,0]=2 79 B6R0.3 CCC(C(=O)N)N A119770 [0,0,0,0,0,0|2,0,0]=2 80 B6R0.3 CCC(C(=O)N)N A124384 [0,0,0,0,0,0|2,0,0]=2 81 B6R0.3 CCC(C(=O)O)Br B108037 [0,0,0,0,0,0|1,0,0]=1 82 B6R0.3 CCC(C(=O)O)Cl C153465 [0,0,0,0,0,0|1,0,0]=1 83 B6R0.3 CCC(C(=O)O)Cl S161173 [0,0,0,0,0,0|1,0,0]=1 84 B6R0.3 CCC(C(=O)O)N A109788 [0,0,0,0,0,0|1,0,0]=1 85 B6R0.3 CCC(C(=O)O)N A111241 [0,0,0,0,0,0|1,0,0]=1 86 B6R0.3 CCC(C(=O)O)N A111260 [0,0,0,0,0,0|1,0,0]=1 87 B6R0.3 CCC(C(=O)O)N A414642 [0,0,0,0,0,0|1,0,0]=1 88 B6R0.3 CCC(C(=O)O)N D422924 [0,0,0,0,0,0|1,0,0]=1 89 B6R0.3 CCC(C(=O)O)O D298806 [0,0,0,0,0,0|1,0,0]=1 90 B6R0.3 CCC(C(=O)O)O S192800 [0,0,0,0,0,0|1,0,0]=1 91 B6R0.3 CCC(C(=O)[O-])O H101414 [0,0,0,0,0,0|1,0,1]=2 92 B6R0.3 CCC(C(C)C)O M304012 [0,0,0,0,0,0|3,0,1]=4 93 B6R0.3 CCC(C)C(=O)C M158800 [0,0,0,0,0,0|1,0,0]=1 94 B6R0.3 CCC(C)C(=O)O I167890 [0,0,0,0,0,0|0,0,0]=0 95 B6R0.3 CCC(C)C(=O)O M107377 [0,0,0,0,0,0|0,0,0]=0 96 B6R0.3 CCC(C)C(C)C D155235 [0,0,0,0,0,0|2,0,1]=3 97 B6R0.3 CCC(C)C(C)C D465563 [0,0,0,0,0,0|2,0,1]=3 98 B6R0.3 CCN(C)C(=O)C N193140 [0,0,0,0,0,0|2,0,0]=2 99 B6R0.3 CCN(C)C(=O)Cl N159123 [0,0,0,0,0,0|2,0,0]=2 100 B6R0.3 CN(C(=O)N)N=O N136701 [0,0,0,0,0,0|4,0,0]=4 101 B6R0.3 CNC(=O)C(=O)O M588605 [0,0,0,0,0,0|2,0,1]=3 102 B6R0.3 COC(=O)C(=O)Cl M111140 [0,0,0,0,0,0|3,0,1]=4 103 B6R0.3 [13CH2]([C@@H]([13C](=O)O)[15NH2])O L471826 [0,0,0,0,0,0|2,0,0]=2 104 B5R0.1 B(CCC)(O)O P120303 [1,0,0,0,0,0|1,0,1]=3 105 B5R0.1 C#CCC(=O)O B168856 [1,0,0,0,0,0|0,0,2]=3 106 B5R0.1 C(C#N)C(=O)N C101310 [1,0,0,0,0,0|2,0,1]=4 107 B5R0.1 C(C#N)C(=O)O C105698 [1,0,0,0,0,0|1,0,1]=3 108 B5R0.1 C(C#N)C(=O)[O-] S586305 [1,0,0,0,0,0|1,0,2]=4 109 B5R0.1 C(C(=O)O)ON C109697 [1,0,0,0,0,0|2,0,0]=3 110 B5R0.1 C(CBr)C(=O)Cl B135557 [1,0,0,0,0,0|2,0,0]=3 111 B5R0.1 C(CBr)C(=O)N B152335 [1,0,0,0,0,0|2,0,0]=3 112 B5R0.1 C(CBr)C(=O)O B106081 [1,0,0,0,0,0|1,0,0]=2 113 B5R0.1 C(CCl)C(=O)Cl C109466 [1,0,0,0,0,0|2,0,0]=3 114 B5R0.1 C(CCl)C(=O)N C171099 [1,0,0,0,0,0|2,0,0]=3 115 B5R0.1 C(CCl)C(=O)O C106515 [1,0,0,0,0,0|1,0,0]=2 116 B5R0.1 C(CI)C(=O)O I157542 [1,0,0,0,0,0|1,0,0]=2 117 B5R0.1 C(CN)C(=O)N B135870 [1,0,0,0,0,0|2,0,0]=3 118 B5R0.1 C(CN)C(=O)O A105703 [1,0,0,0,0,0|1,0,0]=2 119 B5R0.1 C(CN)C(=O)O A137901 [1,0,0,0,0,0|1,0,0]=2 120 B5R0.1 C(CN)C(=O)O A494514 [1,0,0,0,0,0|1,0,0]=2 121 B5R0.1 C(CO)C(=O)O H136635 [1,0,0,0,0,0|1,0,0]=2 122 B5R0.1 C(CO)[N+](=O)[O-] N110256 [1,0,0,0,0,0|2,0,1]=4 123 B5R0.1 C(CS(=O)O)N H303371 [1,0,0,0,0,0|2,0,0]=3 124 B5R0.1 C(CS)C(=O)O M103035 [1,0,0,0,0,0|1,0,0]=2 125 B5R0.1 C(CS)C(=O)O M103036 [1,0,0,0,0,0|1,0,0]=2 126 B5R0.1 C(CS)C(=O)O M590994 [1,0,0,0,0,0|1,0,0]=2 127 B5R0.1 C(OC(=O)Cl)Cl C153890 [1,0,0,0,0,0|3,0,0]=4 128 B5R0.1 C=CCC(=O)O B152769 [1,0,0,0,0,0|0,0,2]=3 129 B5R0.1 C=CCC(=O)O B152771 [1,0,0,0,0,0|0,0,2]=3 130 B5R0.1 CC#CC(=O)O B113384 [1,0,0,0,0,0|0,0,2]=3 131 B5R0.1 CC(=C)CCO M158231 [1,0,0,0,0,0|3,0,0]=4 132 B5R0.1 CC(=O)CCO H106330 [1,0,0,0,0,0|2,0,0]=3 133 B5R0.1 CC(=O)COC M158844 [1,0,0,0,0,0|2,0,0]=3 134 B5R0.1 CC(=O)NCO A151630 [1,0,0,0,0,0|3,0,0]=4 135 B5R0.1 CC(=O)OCBr B122544 [1,0,0,0,0,0|3,0,0]=4 136 B5R0.1 CC(=O)OCCl C194261 [1,0,0,0,0,0|3,0,0]=4 137 B5R0.1 CC(CCBr)O B589640 [1,0,0,0,0,0|2,0,1]=4 138 B5R0.1 CC(CCO)O B111016 [1,0,0,0,0,0|2,0,1]=4 139 B5R0.1 CC(CCO)O B111017 [1,0,0,0,0,0|2,0,1]=4 140 B5R0.1 CC(CCO)O B111018 [1,0,0,0,0,0|2,0,1]=4 141 B5R0.1 CC(CCO)O B119672 [1,0,0,0,0,0|2,0,1]=4 142 B5R0.1 CC(CCO)O R160960 [1,0,0,0,0,0|2,0,1]=4 143 B5R0.1 CC(CCO)O S138551 [1,0,0,0,0,0|2,0,1]=4 144 B5R0.1 CC(CNC)O M587581 [1,0,0,0,0,0|2,0,1]=4 145 B5R0.1 CC(COC)O M105264 [1,0,0,0,0,0|2,0,1]=4 146 B5R0.1 CC(COC)O M105265 [1,0,0,0,0,0|2,0,1]=4 147 B5R0.1 CC(COC)O M105266 [1,0,0,0,0,0|2,0,1]=4 148 B5R0.1 CC(COC)O M299436 [1,0,0,0,0,0|2,0,1]=4 149 B5R0.1 CC(COC)O R160841 [1,0,0,0,0,0|2,0,1]=4 150 B5R0.1 CC(COC)O S161357 [1,0,0,0,0,0|2,0,1]=4 151 B5R0.1 CC=CC(=O)C P139100 [1,0,0,0,0,0|1,0,2]=4 152 B5R0.1 CC=CC(=O)Cl C102055 [1,0,0,0,0,0|1,0,2]=4 153 B5R0.1 CC=CC(=O)Cl C153881 [1,0,0,0,0,0|1,0,2]=4 154 B5R0.1 CC=CC(=O)N C153720 [1,0,0,0,0,0|1,0,2]=4 155 B5R0.1 CC=CC(=O)O C104149 [1,0,0,0,0,0|0,0,2]=3 156 B5R0.1 CC=CC(=O)O C104150 [1,0,0,0,0,0|0,0,2]=3 157 B5R0.1 CCC=C(C)C M158233 [1,0,0,0,0,0|2,0,1]=4 158 B5R0.1 CCCC(=C)C M158211 [1,0,0,0,0,0|2,0,0]=3 159 B5R0.1 CCCC(=O)C P103780 [1,0,0,0,0,0|1,0,0]=2 160 B5R0.1 CCCC(=O)C P103781 [1,0,0,0,0,0|1,0,0]=2 161 B5R0.1 CCCC(=O)C P103782 [1,0,0,0,0,0|1,0,0]=2 162 B5R0.1 CCCC(=O)C P103783 [1,0,0,0,0,0|1,0,0]=2 163 B5R0.1 CCCC(=O)Cl B108666 [1,0,0,0,0,0|1,0,0]=2 164 B5R0.1 CCCC(=O)N B152329 [1,0,0,0,0,0|1,0,0]=2 165 B5R0.1 CCCC(=O)O B110438 [1,0,0,0,0,0|0,0,0]=1 166 B5R0.1 CCCC(=O)O B110439 [1,0,0,0,0,0|0,0,0]=1 167 B5R0.1 CCCC(=O)O B110440 [1,0,0,0,0,0|0,0,0]=1 168 B5R0.1 CCCC(=O)O B110442 [1,0,0,0,0,0|0,0,0]=1 169 B5R0.1 CCCC(=O)O B274612 [1,0,0,0,0,0|0,0,0]=1 170 B5R0.1 CCCC(=O)O B431361 [1,0,0,0,0,0|0,0,0]=1 171 B5R0.1 CCCC(=O)[O-] S102954 [1,0,0,0,0,0|0,0,1]=2 172 B5R0.1 CCCC(=O)[O-] S102956 [1,0,0,0,0,0|0,0,1]=2 173 B5R0.1 CCCC(=O)[O-] S346178 [1,0,0,0,0,0|0,0,1]=2 174 B5R0.1 CCCC(=O)[O-] S421873 [1,0,0,0,0,0|0,0,1]=2 175 B5R0.1 CCCC(C)Br B400517 [1,0,0,0,0,0|2,0,1]=4 176 B5R0.1 CCCC(C)C I157548 [1,0,0,0,0,0|2,0,1]=4 177 B5R0.1 CCCC(C)C M105775 [1,0,0,0,0,0|2,0,1]=4 178 B5R0.1 CCCC(C)C M105776 [1,0,0,0,0,0|2,0,1]=4 179 B5R0.1 CCCC(C)C M105777 [1,0,0,0,0,0|2,0,1]=4 180 B5R0.1 CCCC(C)C M105778 [1,0,0,0,0,0|2,0,1]=4 181 B5R0.1 CCCC(C)C M137744 [1,0,0,0,0,0|2,0,1]=4 182 B5R0.1 CCCC(C)Cl C467357 [1,0,0,0,0,0|2,0,1]=4 183 B5R0.1 CCCC(C)N A151353 [1,0,0,0,0,0|2,0,1]=4 184 B5R0.1 CCCC(C)O P103442 [1,0,0,0,0,0|1,0,1]=3 185 B5R0.1 CCCC(C)O P103443 [1,0,0,0,0,0|1,0,1]=3 186 B5R0.1 CCCC(C)O R138651 [1,0,0,0,0,0|1,0,1]=3 187 B5R0.1 CCCC(C)O S138580 [1,0,0,0,0,0|1,0,1]=3 188 B5R0.1 CCCN(C)C N404354 [1,0,0,0,0,0|3,0,0]=4 189 B5R0.1 CCC[N+](=O)[O-] N109053 [1,0,0,0,0,0|1,0,1]=3 190 B5R0.1 CCNC(=O)C I135660 [1,0,0,0,0,0|2,0,0]=3 191 B5R0.1 CCNC(=O)N E105944 [1,0,0,0,0,0|2,0,0]=3 192 B5R0.1 CCNC(=S)N E346726 [1,0,0,0,0,0|2,1,0]=4 193 B5R0.1 CCOC(=N)C E132730 [1,0,0,0,0,0|3,0,0]=4 194 B5R0.1 CCOC(=N)N O183619 [1,0,0,0,0,0|3,0,0]=4 195 B5R0.1 CCOC(=O)C E116131 [1,0,0,0,0,0|2,0,0]=3 196 B5R0.1 CCOC(=O)C E116132 [1,0,0,0,0,0|2,0,0]=3 197 B5R0.1 CCOC(=O)C E116133 [1,0,0,0,0,0|2,0,0]=3 198 B5R0.1 CCOC(=O)C E116134 [1,0,0,0,0,0|2,0,0]=3 199 B5R0.1 CCOC(=O)C E116135 [1,0,0,0,0,0|2,0,0]=3 200 B5R0.1 CCOC(=O)C E116136 [1,0,0,0,0,0|2,0,0]=3 201 B5R0.1 CCOC(=O)C E116137 [1,0,0,0,0,0|2,0,0]=3 202 B5R0.1 CCOC(=O)C E116138 [1,0,0,0,0,0|2,0,0]=3 203 B5R0.1 CCOC(=O)C E116139 [1,0,0,0,0,0|2,0,0]=3 204 B5R0.1 CCOC(=O)C E116141 [1,0,0,0,0,0|2,0,0]=3 205 B5R0.1 CCOC(=O)C E116142 [1,0,0,0,0,0|2,0,0]=3 206 B5R0.1 CCOC(=O)C E119698 [1,0,0,0,0,0|2,0,0]=3 207 B5R0.1 CCOC(=O)C E141165 [1,0,0,0,0,0|2,0,0]=3 208 B5R0.1 CCOC(=O)C E302266 [1,0,0,0,0,0|2,0,0]=3 209 B5R0.1 CCOC(=O)C E432070 [1,0,0,0,0,0|2,0,0]=3 210 B5R0.1 CCOC(=O)N C266075 [1,0,0,0,0,0|2,0,0]=3 211 B5R0.1 CCOC(=O)N E424443 [1,0,0,0,0,0|2,0,0]=3 212 B5R0.1 CCOC(=O)N U108629 [1,0,0,0,0,0|2,0,0]=3 213 B5R0.1 CCOC(=O)N U299635 [1,0,0,0,0,0|2,0,0]=3 214 B5R0.1 CCOC(=S)[S-] P110999 [1,0,0,0,0,0|1,2,0]=4 215 B5R0.1 CCOC(=S)[S-] P111000 [1,0,0,0,0,0|1,2,0]=4 216 B5R0.1 CCOC(=S)[S-] S161075 [1,0,0,0,0,0|1,2,0]=4 217 B5R0.1 CCOC(=S)[S-] S298709 [1,0,0,0,0,0|1,2,0]=4 218 B5R0.1 CCO[Si](=O)O E302202 [1,0,0,0,0,0|1,1,0]=3 219 B5R0.1 CCSC(=N)N S161123 [1,0,0,0,0,0|3,0,0]=4 220 B5R0.1 CCSC(=O)C E107950 [1,0,0,0,0,0|2,0,0]=3 221 B5R0.1 CCSC(=S)C E338928 [1,0,0,0,0,0|2,1,0]=4 222 B5R0.1 CNCC(=O)N S115899 [1,0,0,0,0,0|2,0,0]=3 223 B5R0.1 CNCC(=O)O S102891 [1,0,0,0,0,0|1,0,0]=2 224 B5R0.1 CNCC(=O)O S113893 [1,0,0,0,0,0|1,0,0]=2 225 B5R0.1 CNCC(=O)O S420541 [1,0,0,0,0,0|1,0,0]=2 226 B5R0.1 CNCC(=O)[O-] S189142 [1,0,0,0,0,0|1,0,1]=3 227 B5R0.1 COCC(=O)Cl M124203 [1,0,0,0,0,0|2,0,0]=3 228 B5R0.1 COCC(=O)O M158057 [1,0,0,0,0,0|1,0,0]=2 229 B5R0.1 CSCC(=O)N M158330 [1,0,0,0,0,0|2,0,0]=3 230 B5R0.1 CSCC(=O)O M168970 [1,0,0,0,0,0|1,0,0]=2 231 B5R0.1 CSCS(=O)C M158415 [1,0,0,0,0,0|3,0,0]=4 232 B5R0.3 C(=O)C(C=O)Br B122442 [1,0,0,0,0,0|2,0,1]=4 233 B5R0.3 C(C(C=O)O)O D134978 [1,0,0,0,0,0|2,0,0]=3 234 B5R0.3 C(C(C=O)O)O D589509 [1,0,0,0,0,0|2,0,0]=3 235 B5R0.3 C(C(C=O)O)O S138916 [1,0,0,0,0,0|2,0,0]=3 236 B5R0.3 C(C(CBr)Br)O D154495 [1,0,0,0,0,0|2,0,1]=4 237 B5R0.3 C(C(CBr)O)O B133715 [1,0,0,0,0,0|2,0,1]=4 238 B5R0.3 C(C(CCl)Cl)O D154496 [1,0,0,0,0,0|2,0,1]=4 239 B5R0.3 C(C(CCl)O)O C106058 [1,0,0,0,0,0|2,0,1]=4 240 B5R0.3 C(C(CCl)O)O C106059 [1,0,0,0,0,0|2,0,1]=4 241 B5R0.3 C(C(CCl)O)O C356973 [1,0,0,0,0,0|2,0,1]=4 242 B5R0.3 C(C(CO)N)O A100952 [1,0,0,0,0,0|2,0,1]=4 243 B5R0.3 C(C(CO)N)O A101351 [1,0,0,0,0,0|2,0,1]=4 244 B5R0.3 C(C(CO)O)N A101946 [1,0,0,0,0,0|2,0,1]=4 245 B5R0.3 C(C(CO)O)N A103187 [1,0,0,0,0,0|2,0,1]=4 246 B5R0.3 C(C(CO)O)N A107504 [1,0,0,0,0,0|2,0,1]=4 247 B5R0.3 C(C(CO)O)O G116202 [1,0,0,0,0,0|2,0,1]=4 248 B5R0.3 C(C(CO)O)O G116203 [1,0,0,0,0,0|2,0,1]=4 249 B5R0.3 C(C(CO)O)O G116205 [1,0,0,0,0,0|2,0,1]=4 250 B5R0.3 C(C(CO)O)O G116206 [1,0,0,0,0,0|2,0,1]=4 251 B5R0.3 C(C(CO)O)O G116208 [1,0,0,0,0,0|2,0,1]=4 252 B5R0.3 C(C(CO)O)O G116209 [1,0,0,0,0,0|2,0,1]=4 253 B5R0.3 C(C(CO)O)O G116213 [1,0,0,0,0,0|2,0,1]=4 254 B5R0.3 C(C(CO)O)O G116214 [1,0,0,0,0,0|2,0,1]=4 255 B5R0.3 C(C(CO)O)O G116215 [1,0,0,0,0,0|2,0,1]=4 256 B5R0.3 C(C(CO)O)O G117555 [1,0,0,0,0,0|2,0,1]=4 257 B5R0.3 C(C(CO)O)O G117556 [1,0,0,0,0,0|2,0,1]=4 258 B5R0.3 C(C(CO)O)O G294877 [1,0,0,0,0,0|2,0,1]=4 259 B5R0.3 C(C(CO)O)O G334451 [1,0,0,0,0,0|2,0,1]=4 260 B5R0.3 C(C(CO)O)O G424796 [1,0,0,0,0,0|2,0,1]=4 261 B5R0.3 C(C(CO)O)O G472031 [1,0,0,0,0,0|2,0,1]=4 262 B5R0.3 C(C(CO)O)O G474157 [1,0,0,0,0,0|2,0,1]=4 263 B5R0.3 C(C(CS)O)O T109440 [1,0,0,0,0,0|2,0,1]=4 264 B5R0.3 C(C(CS)O)O T109441 [1,0,0,0,0,0|2,0,1]=4 265 B5R0.3 C(C(CS)O)O T109442 [1,0,0,0,0,0|2,0,1]=4 266 B5R0.3 C(C(CS)O)O T141418 [1,0,0,0,0,0|2,0,1]=4 267 B5R0.3 C(C(CS)S)O D106477 [1,0,0,0,0,0|2,0,1]=4 268 B5R0.3 C(C(CS)S)O D424962 [1,0,0,0,0,0|2,0,1]=4 269 B5R0.3 C=CC(CCl)Cl D155424 [1,0,0,0,0,0|3,0,0]=4 270 B5R0.3 C=CC(CO)O B589259 [1,0,0,0,0,0|3,0,0]=4 271 B5R0.3 CC(C=C)C#N M158306 [1,0,0,0,0,0|2,0,1]=4 272 B5R0.3 CC(CN)CO A483603 [1,0,0,0,0,0|1,0,1]=3 273 B5R0.3 CC(CO)CBr R469876 [1,0,0,0,0,0|1,0,1]=3 274 B5R0.3 CC(CO)CBr S469920 [1,0,0,0,0,0|1,0,1]=3 275 B5R0.3 CC(CO)CO M141411 [1,0,0,0,0,0|1,0,1]=3 276 B5R0.3 CC(CO)OC R194193 [1,0,0,0,0,0|1,0,1]=3 277 B5R0.3 CC(OC)OC D155919 [1,0,0,0,0,0|3,0,0]=4 278 B5R0.3 CC=C(C)C=O T161495 [1,0,0,0,0,0|0,0,2]=3 279 B5R0.3 CCC(=C)C=O E189230 [1,0,0,0,0,0|0,0,2]=3 280 B5R0.3 CCC(=CC)C T162381 [1,0,0,0,0,0|1,0,1]=3 281 B5R0.3 CCC(=NO)C B105233 [1,0,0,0,0,0|1,0,1]=3 282 B5R0.3 CCC(=NO)N P138620 [1,0,0,0,0,0|2,0,1]=4 283 B5R0.3 CCC(=O)CO H193640 [1,0,0,0,0,0|1,0,2]=4 284 B5R0.3 CCC(C#C)O P138822 [1,0,0,0,0,0|2,0,1]=4 285 B5R0.3 CCC(C)C#N M158304 [1,0,0,0,0,0|1,0,1]=3 286 B5R0.3 CCC(C)C=C M158226 [1,0,0,0,0,0|1,0,0]=2 287 B5R0.3 CCC(C)C=O M158687 [1,0,0,0,0,0|0,0,0]=1 288 B5R0.3 CCC(C)CBr B120302 [1,0,0,0,0,0|1,0,1]=3 289 B5R0.3 CCC(C)CBr B188983 [1,0,0,0,0,0|1,0,1]=3 290 B5R0.3 CCC(C)CC M109051 [1,0,0,0,0,0|1,0,1]=3 291 B5R0.3 CCC(C)CC M109052 [1,0,0,0,0,0|1,0,1]=3 292 B5R0.3 CCC(C)CCl C153548 [1,0,0,0,0,0|1,0,1]=3 293 B5R0.3 CCC(C)CCl S160982 [1,0,0,0,0,0|1,0,1]=3 294 B5R0.3 CCC(C)CI I157547 [1,0,0,0,0,0|1,0,1]=3 295 B5R0.3 CCC(C)CN S467250 [1,0,0,0,0,0|1,0,1]=3 296 B5R0.3 CCC(C)CO M106456 [1,0,0,0,0,0|0,0,1]=2 297 B5R0.3 CCC(C)CO M106654 [1,0,0,0,0,0|0,0,1]=2 298 B5R0.3 CCC(C)CS M103069 [1,0,0,0,0,0|0,1,1]=3 299 B5R0.3 CCC(C)OC S161061 [1,0,0,0,0,0|2,0,0]=3 300 B5R0.3 CCC(C=C)O P160532 [1,0,0,0,0,0|2,0,0]=3 301 B5R0.3 CCC(CBr)Br D102336 [1,0,0,0,0,0|2,0,1]=4 302 B5R0.3 CCC(CBr)O B152045 [1,0,0,0,0,0|2,0,1]=4 303 B5R0.3 CCC(CC)Br B106965 [1,0,0,0,0,0|2,0,1]=4 304 B5R0.3 CCC(CC)N A133949 [1,0,0,0,0,0|2,0,1]=4 305 B5R0.3 CCC(CC)O P109359 [1,0,0,0,0,0|2,0,1]=4 306 B5R0.3 CCC(CCl)Cl D155318 [1,0,0,0,0,0|2,0,1]=4 307 B5R0.3 CCC(CN)O A151121 [1,0,0,0,0,0|2,0,1]=4 308 B5R0.3 CCC(CO)N A106025 [1,0,0,0,0,0|1,0,1]=3 309 B5R0.3 CCC(CO)N A107264 [1,0,0,0,0,0|1,0,1]=3 310 B5R0.3 CCC(CO)N A107265 [1,0,0,0,0,0|1,0,1]=3 311 B5R0.3 CCC(CO)O B153217 [1,0,0,0,0,0|1,0,1]=3 312 B5R0.3 CCC(CO)O B300651 [1,0,0,0,0,0|1,0,1]=3 313 B5R0.3 CCC(CO)O R160952 [1,0,0,0,0,0|1,0,1]=3 314 B5R0.3 CCC(CO)O S161003 [1,0,0,0,0,0|1,0,1]=3 315 B5R0.3 CCC(CS)S B152748 [1,0,0,0,0,0|1,1,1]=4 316 B5R0.3 CCN(C)CC N159249 [1,0,0,0,0,0|2,0,1]=4 317 B5R0.3 CCN(C)N=O N114391 [1,0,0,0,0,0|2,0,0]=3 318 B5R0.3 CC[Si](C)CC D337339 [1,0,0,0,0,0|1,1,1]=4 319 B5R0.3 CN(C=O)OC N588715 [1,0,0,0,0,0|2,0,0]=3 320 B5R0.5 B(C(C)C)(O)O I120299 [1,0,0,0,0,0|1,0,1]=3 321 B5R0.5 C(=O)(C(=O)O)N O138881 [1,0,0,0,0,0|2,0,1]=4 322 B5R0.5 C(=O)(C(=O)O)O B301311 [1,0,0,0,0,0|2,0,1]=4 323 B5R0.5 C(=O)(C(=O)O)O C111747 [1,0,0,0,0,0|2,0,1]=4 324 B5R0.5 C(=O)(C(=O)O)O C111748 [1,0,0,0,0,0|2,0,1]=4 325 B5R0.5 C(=O)(C(=O)O)O C118872 [1,0,0,0,0,0|2,0,1]=4 326 B5R0.5 C(=O)(C(=O)O)O E194461 [1,0,0,0,0,0|2,0,1]=4 327 B5R0.5 C(=O)(C(=O)O)O E332175 [1,0,0,0,0,0|2,0,1]=4 328 B5R0.5 C(=O)(C(=O)O)O M304253 [1,0,0,0,0,0|2,0,1]=4 329 B5R0.5 C(=O)(C(=O)O)O O107179 [1,0,0,0,0,0|2,0,1]=4 330 B5R0.5 C(=O)(C(=O)O)O O107180 [1,0,0,0,0,0|2,0,1]=4 331 B5R0.5 C(=O)(C(=O)O)O O107181 [1,0,0,0,0,0|2,0,1]=4 332 B5R0.5 C(=O)(C(=O)O)O O107182 [1,0,0,0,0,0|2,0,1]=4 333 B5R0.5 C(=O)(C(=O)O)O O111910 [1,0,0,0,0,0|2,0,1]=4 334 B5R0.5 C(=O)(C(=O)O)O O111912 [1,0,0,0,0,0|2,0,1]=4 335 B5R0.5 C(=O)(C(=O)O)O O111916 [1,0,0,0,0,0|2,0,1]=4 336 B5R0.5 C(=O)(C(=O)O)O O111917 [1,0,0,0,0,0|2,0,1]=4 337 B5R0.5 C(=O)(C(=O)O)O O111918 [1,0,0,0,0,0|2,0,1]=4 338 B5R0.5 C(=O)(C(=O)O)O O291733 [1,0,0,0,0,0|2,0,1]=4 339 B5R0.5 C(=O)(C(=O)O)O O291734 [1,0,0,0,0,0|2,0,1]=4 340 B5R0.5 C(=O)(C(=O)O)O O291735 [1,0,0,0,0,0|2,0,1]=4 341 B5R0.5 C(=O)(C(=O)O)O O291762 [1,0,0,0,0,0|2,0,1]=4 342 B5R0.5 C(=O)(C(=O)O)O O301562 [1,0,0,0,0,0|2,0,1]=4 343 B5R0.5 C(=O)(C(=O)O)O O421641 [1,0,0,0,0,0|2,0,1]=4 344 B5R0.5 C(=O)(C(=O)O)O O432116 [1,0,0,0,0,0|2,0,1]=4 345 B5R0.5 C(=O)(C(=O)O)O O433119 [1,0,0,0,0,0|2,0,1]=4 346 B5R0.5 C(=O)(C(=O)O)O O433120 [1,0,0,0,0,0|2,0,1]=4 347 B5R0.5 C(=O)(C(=O)O)O O639870 [1,0,0,0,0,0|2,0,1]=4 348 B5R0.5 C(=O)(C(=O)O)O P639574 [1,0,0,0,0,0|2,0,1]=4 349 B5R0.5 C(=O)(C(=O)O)O V302994 [1,0,0,0,0,0|2,0,1]=4 350 B5R0.5 C(=O)(C(=O)[O-])O P112431 [1,0,0,0,0,0|2,0,1]=4 351 B5R0.5 C(=O)(C(=O)[O-])O P112432 [1,0,0,0,0,0|2,0,1]=4 352 B5R0.5 C(C(=O)Cl)(Cl)Cl D106078 [1,0,0,0,0,0|3,0,0]=4 353 B5R0.5 C(C(=O)N)(Cl)Cl D137671 [1,0,0,0,0,0|3,0,0]=4 354 B5R0.5 C(C(=O)N)(F)F D184006 [1,0,0,0,0,0|3,0,0]=4 355 B5R0.5 C(C(=O)O)(Br)Br D304215 [1,0,0,0,0,0|2,0,0]=3 356 B5R0.5 C(C(=O)O)(Cl)Br B338271 [1,0,0,0,0,0|2,0,0]=3 357 B5R0.5 C(C(=O)O)(Cl)Br K304415 [1,0,0,0,0,0|2,0,0]=3 358 B5R0.5 C(C(=O)O)(Cl)Cl D104244 [1,0,0,0,0,0|2,0,0]=3 359 B5R0.5 C(C(=O)O)(Cl)Cl D305467 [1,0,0,0,0,0|2,0,0]=3 360 B5R0.5 C(C(=O)O)(Cl)Cl D472033 [1,0,0,0,0,0|2,0,0]=3 361 B5R0.5 C(C(=O)O)(F)F D102056 [1,0,0,0,0,0|2,0,0]=3 362 B5R0.5 C(C(=O)[O-])(Cl)Cl S161074 [1,0,0,0,0,0|2,0,1]=4 363 B5R0.5 C(C(=O)[O-])(Cl)Cl S161233 [1,0,0,0,0,0|2,0,1]=4 364 B5R0.5 C(C(=O)[O-])(Cl)Cl S422596 [1,0,0,0,0,0|2,0,1]=4 365 B5R0.5 C(C(=O)[O-])(F)F L355087 [1,0,0,0,0,0|2,0,1]=4 366 B5R0.5 C=C(C(=O)O)F F193388 [1,0,0,0,0,0|1,0,2]=4 367 B5R0.5 CC(=C(C)C)C D107648 [1,0,0,0,0,0|2,0,1]=4 368 B5R0.5 CC(=C)C(=O)C I107938 [1,0,0,0,0,0|1,0,2]=4 369 B5R0.5 CC(=C)C(=O)Cl M109517 [1,0,0,0,0,0|1,0,2]=4 370 B5R0.5 CC(=C)C(=O)Cl M299463 [1,0,0,0,0,0|1,0,2]=4 371 B5R0.5 CC(=C)C(=O)N M104042 [1,0,0,0,0,0|1,0,2]=4 372 B5R0.5 CC(=C)C(=O)O M102640 [1,0,0,0,0,0|0,0,2]=3 373 B5R0.5 CC(=C)C(=O)O M102641 [1,0,0,0,0,0|0,0,2]=3 374 B5R0.5 CC(=C)C(=O)O M102642 [1,0,0,0,0,0|0,0,2]=3 375 B5R0.5 CC(=C)C(=O)O M434201 [1,0,0,0,0,0|0,0,2]=3 376 B5R0.5 CC(=C)C(=O)[O-] C347801 [1,0,0,0,0,0|0,0,3]=4 377 B5R0.5 CC(=C)C(=O)[O-] P304402 [1,0,0,0,0,0|0,0,3]=4 378 B5R0.5 CC(=C)C(=O)[O-] P580750 [1,0,0,0,0,0|0,0,3]=4 379 B5R0.5 CC(=C)C(=O)[O-] S103167 [1,0,0,0,0,0|0,0,3]=4 380 B5R0.5 CC(=C)C(=O)[O-] Z102681 [1,0,0,0,0,0|0,0,3]=4 381 B5R0.5 CC(=C)C(O)=O P477951 [1,0,0,0,0,0|0,0,2]=3 382 B5R0.5 CC(=O)C(=O)C B104601 [1,0,0,0,0,0|2,0,1]=4 383 B5R0.5 CC(=O)C(=O)C B104602 [1,0,0,0,0,0|2,0,1]=4 384 B5R0.5 CC(=O)C(=O)C B104603 [1,0,0,0,0,0|2,0,1]=4 385 B5R0.5 CC(=O)C(=O)C B432715 [1,0,0,0,0,0|2,0,1]=4 386 B5R0.5 CC(=O)C(=O)O P104136 [1,0,0,0,0,0|1,0,1]=3 387 B5R0.5 CC(=O)C(=O)O P104138 [1,0,0,0,0,0|1,0,1]=3 388 B5R0.5 CC(=O)C(=O)O P421121 [1,0,0,0,0,0|1,0,1]=3 389 B5R0.5 CC(=O)C(=O)[O-] C135949 [1,0,0,0,0,0|1,0,2]=4 390 B5R0.5 CC(=O)C(=O)[O-] L157766 [1,0,0,0,0,0|1,0,2]=4 391 B5R0.5 CC(=O)C(=O)[O-] P332759 [1,0,0,0,0,0|1,0,2]=4 392 B5R0.5 CC(=O)C(=O)[O-] S104174 [1,0,0,0,0,0|1,0,2]=4 393 B5R0.5 CC(=O)C(=O)[O-] S345696 [1,0,0,0,0,0|1,0,2]=4 394 B5R0.5 CC(=O)N(C)C D108094 [1,0,0,0,0,0|2,0,0]=3 395 B5R0.5 CC(=O)N(C)C D108095 [1,0,0,0,0,0|2,0,0]=3 396 B5R0.5 CC(=O)N(C)C D108096 [1,0,0,0,0,0|2,0,0]=3 397 B5R0.5 CC(=O)N(C)C D108098 [1,0,0,0,0,0|2,0,0]=3 398 B5R0.5 CC(=O)N(C)C D108099 [1,0,0,0,0,0|2,0,0]=3 399 B5R0.5 CC(=O)N(C)C D108100 [1,0,0,0,0,0|2,0,0]=3 400 B5R0.5 CC(=O)N(C)C D119664 [1,0,0,0,0,0|2,0,0]=3 401 B5R0.5 CC(=O)N(C)C D121274 [1,0,0,0,0,0|2,0,0]=3 402 B5R0.5 CC(=S)N(C)C N140450 [1,0,0,0,0,0|2,1,0]=4 403 B5R0.5 CC(C(=O)Br)Br B106918 [1,0,0,0,0,0|2,0,0]=3 404 B5R0.5 CC(C(=O)C)Br B195163 [1,0,0,0,0,0|2,0,0]=3 405 B5R0.5 CC(C(=O)C)Cl C136316 [1,0,0,0,0,0|2,0,0]=3 406 B5R0.5 CC(C(=O)C)N A168580 [1,0,0,0,0,0|2,0,0]=3 407 B5R0.5 CC(C(=O)C)O A109410 [1,0,0,0,0,0|2,0,0]=3 408 B5R0.5 CC(C(=O)C)O A109411 [1,0,0,0,0,0|2,0,0]=3 409 B5R0.5 CC(C(=O)C)S M102955 [1,0,0,0,0,0|2,0,0]=3 410 B5R0.5 CC(C(=O)Cl)Br B119905 [1,0,0,0,0,0|2,0,0]=3 411 B5R0.5 CC(C(=O)Cl)Cl C102420 [1,0,0,0,0,0|2,0,0]=3 412 B5R0.5 CC(C(=O)Cl)Cl C401784 [1,0,0,0,0,0|2,0,0]=3 413 B5R0.5 CC(C(=O)N)Br B474352 [1,0,0,0,0,0|2,0,0]=3 414 B5R0.5 CC(C(=O)N)Cl C169221 [1,0,0,0,0,0|2,0,0]=3 415 B5R0.5 CC(C(=O)N)N A117207 [1,0,0,0,0,0|2,0,0]=3 416 B5R0.5 CC(C(=O)N)N H589984 [1,0,0,0,0,0|2,0,0]=3 417 B5R0.5 CC(C(=O)N)N R192946 [1,0,0,0,0,0|2,0,0]=3 418 B5R0.5 CC(C(=O)N)O R139052 [1,0,0,0,0,0|2,0,0]=3 419 B5R0.5 CC(C(=O)N)O S469819 [1,0,0,0,0,0|2,0,0]=3 420 B5R0.5 CC(C(=O)O)Br B106080 [1,0,0,0,0,0|1,0,0]=2 421 B5R0.5 CC(C(=O)O)Br B106920 [1,0,0,0,0,0|1,0,0]=2 422 B5R0.5 CC(C(=O)O)Br R160937 [1,0,0,0,0,0|1,0,0]=2 423 B5R0.5 CC(C(=O)O)Cl C106527 [1,0,0,0,0,0|1,0,0]=2 424 B5R0.5 CC(C(=O)O)Cl C109467 [1,0,0,0,0,0|1,0,0]=2 425 B5R0.5 CC(C(=O)O)Cl C140796 [1,0,0,0,0,0|1,0,0]=2 426 B5R0.5 CC(C(=O)O)Cl R160939 [1,0,0,0,0,0|1,0,0]=2 427 B5R0.5 CC(C(=O)O)F F469437 [1,0,0,0,0,0|1,0,0]=2 428 B5R0.5 CC(C(=O)O)N A100051 [1,0,0,0,0,0|1,0,0]=2 429 B5R0.5 CC(C(=O)O)N A108263 [1,0,0,0,0,0|1,0,0]=2 430 B5R0.5 CC(C(=O)O)N A109095 [1,0,0,0,0,0|1,0,0]=2 431 B5R0.5 CC(C(=O)O)N A117757 [1,0,0,0,0,0|1,0,0]=2 432 B5R0.5 CC(C(=O)O)N A117758 [1,0,0,0,0,0|1,0,0]=2 433 B5R0.5 CC(C(=O)O)N A118860 [1,0,0,0,0,0|1,0,0]=2 434 B5R0.5 CC(C(=O)O)N D423466 [1,0,0,0,0,0|1,0,0]=2 435 B5R0.5 CC(C(=O)O)N D472023 [1,0,0,0,0,0|1,0,0]=2 436 B5R0.5 CC(C(=O)O)N D474151 [1,0,0,0,0,0|1,0,0]=2 437 B5R0.5 CC(C(=O)O)N L424776 [1,0,0,0,0,0|1,0,0]=2 438 B5R0.5 CC(C(=O)O)N S432937 [1,0,0,0,0,0|1,0,0]=2 439 B5R0.5 CC(C(=O)O)O L107595 [1,0,0,0,0,0|1,0,0]=2 440 B5R0.5 CC(C(=O)O)O L107596 [1,0,0,0,0,0|1,0,0]=2 441 B5R0.5 CC(C(=O)O)O L108839 [1,0,0,0,0,0|1,0,0]=2 442 B5R0.5 CC(C(=O)O)O L108841 [1,0,0,0,0,0|1,0,0]=2 443 B5R0.5 CC(C(=O)O)O L122089 [1,0,0,0,0,0|1,0,0]=2 444 B5R0.5 CC(C(=O)O)O L122090 [1,0,0,0,0,0|1,0,0]=2 445 B5R0.5 CC(C(=O)O)O L291729 [1,0,0,0,0,0|1,0,0]=2 446 B5R0.5 CC(C(=O)O)O L291730 [1,0,0,0,0,0|1,0,0]=2 447 B5R0.5 CC(C(=O)O)O L291731 [1,0,0,0,0,0|1,0,0]=2 448 B5R0.5 CC(C(=O)O)O L291732 [1,0,0,0,0,0|1,0,0]=2 449 B5R0.5 CC(C(=O)O)O L425989 [1,0,0,0,0,0|1,0,0]=2 450 B5R0.5 CC(C(=O)O)O P169115 [1,0,0,0,0,0|1,0,0]=2 451 B5R0.5 CC(C(=O)O)O S161106 [1,0,0,0,0,0|1,0,0]=2 452 B5R0.5 CC(C(=O)O)S T162374 [1,0,0,0,0,0|1,0,0]=2 453 B5R0.5 CC(C(=O)[O-])O A303861 [1,0,0,0,0,0|1,0,1]=3 454 B5R0.5 CC(C(=O)[O-])O C110506 [1,0,0,0,0,0|1,0,1]=3 455 B5R0.5 CC(C(=O)[O-])O C304709 [1,0,0,0,0,0|1,0,1]=3 456 B5R0.5 CC(C(=O)[O-])O D304649 [1,0,0,0,0,0|1,0,1]=3 457 B5R0.5 CC(C(=O)[O-])O I350723 [1,0,0,0,0,0|1,0,1]=3 458 B5R0.5 CC(C(=O)[O-])O L104219 [1,0,0,0,0,0|1,0,1]=3 459 B5R0.5 CC(C(=O)[O-])O L133140 [1,0,0,0,0,0|1,0,1]=3 460 B5R0.5 CC(C(=O)[O-])O M305218 [1,0,0,0,0,0|1,0,1]=3 461 B5R0.5 CC(C(=O)[O-])O P113770 [1,0,0,0,0,0|1,0,1]=3 462 B5R0.5 CC(C(=O)[O-])O P305067 [1,0,0,0,0,0|1,0,1]=3 463 B5R0.5 CC(C(=O)[O-])O S108837 [1,0,0,0,0,0|1,0,1]=3 464 B5R0.5 CC(C(=O)[O-])O S108838 [1,0,0,0,0,0|1,0,1]=3 465 B5R0.5 CC(C(=O)[O-])O S301759 [1,0,0,0,0,0|1,0,1]=3 466 B5R0.5 CC(C(=O)[O-])O S302327 [1,0,0,0,0,0|1,0,1]=3 467 B5R0.5 CC(C(=O)[O-])O S334655 [1,0,0,0,0,0|1,0,1]=3 468 B5R0.5 CC(C(=O)[O-])O S426464 [1,0,0,0,0,0|1,0,1]=3 469 B5R0.5 CC(C(=O)[O-])O S465689 [1,0,0,0,0,0|1,0,1]=3 470 B5R0.5 CC(C(C)O)O B103428 [1,0,0,0,0,0|2,0,1]=4 471 B5R0.5 CC(C(C)O)O B424414 [1,0,0,0,0,0|2,0,1]=4 472 B5R0.5 CC(C(C)O)O R135716 [1,0,0,0,0,0|2,0,1]=4 473 B5R0.5 CC(C(C)O)O R422817 [1,0,0,0,0,0|2,0,1]=4 474 B5R0.5 CC(C(C)O)O R470710 [1,0,0,0,0,0|2,0,1]=4 475 B5R0.5 CC(C(C)O)O S160997 [1,0,0,0,0,0|2,0,1]=4 476 B5R0.5 CC(C(C)S)O M102962 [1,0,0,0,0,0|2,0,1]=4 477 B5R0.5 CC(C(C)S)O M158761 [1,0,0,0,0,0|2,0,1]=4 478 B5R0.5 CC(C)C(=C)C D101515 [1,0,0,0,0,0|2,0,0]=3 479 B5R0.5 CC(C)C(=N)N I335550 [1,0,0,0,0,0|2,0,0]=3 480 B5R0.5 CC(C)C(=O)C M103677 [1,0,0,0,0,0|1,0,0]=2 481 B5R0.5 CC(C)C(=O)C M103678 [1,0,0,0,0,0|1,0,0]=2 482 B5R0.5 CC(C)C(=O)Cl I107549 [1,0,0,0,0,0|1,0,0]=2 483 B5R0.5 CC(C)C(=O)N I157612 [1,0,0,0,0,0|1,0,0]=2 484 B5R0.5 CC(C)C(=O)O I103521 [1,0,0,0,0,0|0,0,0]=1 485 B5R0.5 CC(C)C(=O)O I103522 [1,0,0,0,0,0|0,0,0]=1 486 B5R0.5 CC(C)C(=O)O I103524 [1,0,0,0,0,0|0,0,0]=1 487 B5R0.5 CC(C)C(=O)O I303334 [1,0,0,0,0,0|0,0,0]=1 488 B5R0.5 CC(C)C(=O)O I434199 [1,0,0,0,0,0|0,0,0]=1 489 B5R0.5 CC(C)C(=O)[O-] P160181 [1,0,0,0,0,0|0,0,1]=2 490 B5R0.5 CC(C)C(=S)N T140153 [1,0,0,0,0,0|1,1,0]=3 491 B5R0.5 CC(C)C(C)C D106276 [1,0,0,0,0,0|2,0,1]=4 492 B5R0.5 CC(C)C(C)C D106277 [1,0,0,0,0,0|2,0,1]=4 493 B5R0.5 CC(C)C(C)C D106278 [1,0,0,0,0,0|2,0,1]=4 494 B5R0.5 CC(C)C(C)N A100617 [1,0,0,0,0,0|2,0,1]=4 495 B5R0.5 CC(C)C(C)N D101300 [1,0,0,0,0,0|2,0,1]=4 496 B5R0.5 CC(C)C(C)O M158745 [1,0,0,0,0,0|1,0,1]=3 497 B5R0.5 CC(C)C(C)S M103138 [1,0,0,0,0,0|1,1,1]=4 498 B5R0.5 CC(C)N(C)C N159099 [1,0,0,0,0,0|3,0,0]=4 499 B5R0.5 CC(C)[N+](=O)[O-] N107506 [1,0,0,0,0,0|1,0,1]=3 500 B5R0.5 CC(C)[Si](C)C D356950 [1,0,0,0,0,0|2,1,0]=4 501 B5R0.5 CN(C)C(=N)N D154660 [1,0,0,0,0,0|3,0,0]=4 502 B5R0.5 CN(C)C(=O)Cl D106525 [1,0,0,0,0,0|2,0,0]=3 503 B5R0.5 CN(C)C(=O)N D155381 [1,0,0,0,0,0|2,0,0]=3 504 B5R0.5 CN(C)C(=S)Cl N135547 [1,0,0,0,0,0|2,1,0]=4 505 B5R0.5 CN(C)C(=S)S D154695 [1,0,0,0,0,0|1,2,0]=4 506 B5R0.5 CN(C)C(=S)[S-] C154089 [1,0,0,0,0,0|1,2,0]=4 507 B5R0.5 CN(C)C(=S)[S-] F114609 [1,0,0,0,0,0|1,2,0]=4 508 B5R0.5 CN(C)C(=S)[S-] F137780 [1,0,0,0,0,0|1,2,0]=4 509 B5R0.5 CN(C)C(=S)[S-] S106280 [1,0,0,0,0,0|1,2,0]=4 510 B5R0.5 CN(C)C(=S)[S-] Z162995 [1,0,0,0,0,0|1,2,0]=4 511 B5R0.5 C[N+](=C(Cl)Cl)C D155316 [1,0,0,0,0,0|3,0,0]=4 512 B7R0.5 C#CCC(C(=O)O)N D133969 [0,1,0,0,0,0|1,0,1]=3 513 B7R0.5 C#CCC(C(=O)O)N R192202 [0,1,0,0,0,0|1,0,1]=3 514 B7R0.5 C#CCC(C(=O)O)N R304808 [0,1,0,0,0,0|1,0,1]=3 515 B7R0.5 C#CCC(C(=O)O)N S168837 [0,1,0,0,0,0|1,0,1]=3 516 B7R0.5 C(CBr)C(C(=O)O)N A101191 [0,1,0,0,0,0|1,0,0]=2 517 B7R0.5 C(CN)C(C(=O)O)N D102446 [0,1,0,0,0,0|1,0,0]=2 518 B7R0.5 C(CN)C(C(=O)O)N D113499 [0,1,0,0,0,0|1,0,0]=2 519 B7R0.5 C(CN)C(C(=O)O)N D117019 [0,1,0,0,0,0|1,0,0]=2 520 B7R0.5 C(CN)C(C(=O)O)O H181248 [0,1,0,0,0,0|1,0,0]=2 521 B7R0.5 C(CN)C(C(=O)O)O S161042 [0,1,0,0,0,0|1,0,0]=2 522 B7R0.5 C(CO)C(C(=O)O)N H100541 [0,1,0,0,0,0|1,0,0]=2 523 B7R0.5 C(CO)C(C(=O)O)N H101557 [0,1,0,0,0,0|1,0,0]=2 524 B7R0.5 C(CO)C(C(=O)O)N H105430 [0,1,0,0,0,0|1,0,0]=2 525 B7R0.5 C(CO)C(C(=O)O)N L425384 [0,1,0,0,0,0|1,0,0]=2 526 B7R0.5 C(CS)C(C(=O)O)N H106297 [0,1,0,0,0,0|1,0,0]=2 527 B7R0.5 C(CS)C(C(=O)O)N L134501 [0,1,0,0,0,0|1,0,0]=2 528 B7R0.5 C=CCC(C(=O)O)N A115225 [0,1,0,0,0,0|1,0,1]=3 529 B7R0.5 C=CCC(C(=O)O)N D101189 [0,1,0,0,0,0|1,0,1]=3 530 B7R0.5 C=CCC(C(=O)O)N D107871 [0,1,0,0,0,0|1,0,1]=3 531 B7R0.5 C=CCC(C(=O)O)N S101123 [0,1,0,0,0,0|1,0,1]=3 532 B7R0.5 C=CCC(C(=O)O)N S161223 [0,1,0,0,0,0|1,0,1]=3 533 B7R0.5 CC(=O)N(C)CCO N167555 [0,1,0,0,0,0|2,0,0]=3 534 B7R0.5 CC(C(=O)O)N=[N+]=[N-] I166546 [0,1,0,0,0,0|2,0,0]=3 535 B7R0.5 CC(C(=O)O)NC=O N159048 [0,1,0,0,0,0|1,0,1]=3 536 B7R0.5 CC(CC=C)C(=O)O M111848 [0,1,0,0,0,0|0,0,1]=2 537 B7R0.5 CCC=C(C)C(=O)O M102542 [0,1,0,0,0,0|0,0,1]=2 538 B7R0.5 CCC=C(C)C(=O)O M107371 [0,1,0,0,0,0|0,0,1]=2 539 B7R0.5 CCCC(=O)C(=O)C H106696 [0,1,0,0,0,0|2,0,1]=4 540 B7R0.5 CCCC(=O)C(=O)O O159954 [0,1,0,0,0,0|1,0,1]=3 541 B7R0.5 CCCC(C(=O)O)Br B152768 [0,1,0,0,0,0|1,0,0]=2 542 B7R0.5 CCCC(C(=O)O)N N100542 [0,1,0,0,0,0|1,0,0]=2 543 B7R0.5 CCCC(C(=O)O)N N106191 [0,1,0,0,0,0|1,0,0]=2 544 B7R0.5 CCCC(C(=O)O)N N106215 [0,1,0,0,0,0|1,0,0]=2 545 B7R0.5 CCCC(C(=O)O)O S193305 [0,1,0,0,0,0|1,0,0]=2 546 B7R0.5 CCCC(C(=O)[O-])O B301319 [0,1,0,0,0,0|1,0,1]=3 547 B7R0.5 CCCC(C)C(=O)C M158798 [0,1,0,0,0,0|1,0,0]=2 548 B7R0.5 CCCC(C)C(=O)O B300596 [0,1,0,0,0,0|0,0,0]=1 549 B7R0.5 CCCC(C)C(=O)O M117868 [0,1,0,0,0,0|0,0,0]=1 550 B7R0.5 CCCC(C)C(=O)O M427193 [0,1,0,0,0,0|0,0,0]=1 551 B7R0.5 CCCC(C)C(C)C D155209 [0,1,0,0,0,0|2,0,1]=4 552 B7R0.5 CCOC(=O)C(=O)C E113332 [0,1,0,0,0,0|2,0,1]=4 553 B7R0.5 CCOC(=O)C(=O)Cl E109372 [0,1,0,0,0,0|2,0,1]=4 554 B7R0.5 CCOC(=O)C(=O)N E156399 [0,1,0,0,0,0|2,0,1]=4 555 B7R0.5 CCOC(=O)C(=O)[O-] E156500 [0,1,0,0,0,0|1,0,2]=4 556 B7R0.5 CCSC(C)C(=O)O E168418 [0,1,0,0,0,0|0,0,0]=1 557 B7R0.5 CNCC(C(=O)O)N S132658 [0,1,0,0,0,0|1,0,0]=2 558 B7R0.5 COCC(C(=O)O)Cl C133763 [0,1,0,0,0,0|1,0,0]=2 559 B7R0.5 COCC(C(=O)O)N S135785 [0,1,0,0,0,0|1,0,0]=2 560 B7R0.5 CSCC(C(=O)O)N M116973 [0,1,0,0,0,0|1,0,0]=2 561 B7R0.5 C[Se]CC(C(=O)O)N S161277 [0,1,0,0,0,0|1,0,0]=2 562 B7R0.10 C(C(C(C=O)O)O)O E120857 [0,1,0,0,0,0|2,0,1]=4 563 B7R0.10 CC(C(=O)OC)NC S587983 [0,1,0,0,0,0|1,0,0]=2 564 B7R0.10 CC(CBr)C(=O)OC M158847 [0,1,0,0,0,0|1,0,0]=2 565 B7R0.10 CC(CBr)C(=O)OC M409449 [0,1,0,0,0,0|1,0,0]=2 566 B7R0.10 CC(CO)C(=O)OC M589106 [0,1,0,0,0,0|1,0,0]=2 567 B7R0.10 CC(CO)C(=O)OC R136025 [0,1,0,0,0,0|1,0,0]=2 568 B7R0.10 CC(CO)C(=O)OC S133601 [0,1,0,0,0,0|1,0,0]=2 569 B7R0.10 CC=C(C)C(=O)OC M158196 [0,1,0,0,0,0|0,0,2]=3 570 B7R0.10 CCC(=O)C(=O)CC H102539 [0,1,0,0,0,0|2,0,1]=4 571 B7R0.10 CCC(=O)N(C)OC N404710 [0,1,0,0,0,0|3,0,0]=4 572 B7R0.10 CCC(C(=O)CC)O P121219 [0,1,0,0,0,0|2,0,0]=3 573 B7R0.10 CCC(C(=O)OC)Br M110203 [0,1,0,0,0,0|1,0,0]=2 574 B7R0.10 CCC(C(=O)OC)N D134538 [0,1,0,0,0,0|1,0,0]=2 575 B7R0.10 CCC(C(=O)OC)N S304011 [0,1,0,0,0,0|1,0,0]=2 576 B7R0.10 CCC(C(=O)OC)O M588620 [0,1,0,0,0,0|1,0,0]=2 577 B7R0.10 CCC(C(=O)OC)O M590030 [0,1,0,0,0,0|1,0,0]=2 578 B7R0.10 CCC(C(=O)OC)O R590029 [0,1,0,0,0,0|1,0,0]=2 579 B7R0.10 CCC(C(C)CO)S M404750 [0,1,0,0,0,0|2,0,1]=4 580 B7R0.10 CCC(C)C(=O)OC M157989 [0,1,0,0,0,0|0,0,0]=1 581 B7R0.10 CCC(C)C(CO)N I117134 [0,1,0,0,0,0|1,0,1]=3 582 B7R0.10 CN(C(=O)CCl)OC C124448 [0,1,0,0,0,0|3,0,0]=4 583 B7R0.10 COC(=O)C(=C)CBr M138825 [0,1,0,0,0,0|1,0,2]=4 584 B7R0.10 COC(=O)C(=C)CO M167537 [0,1,0,0,0,0|1,0,2]=4 585 B7R0.10 COC(=O)C(=O)CBr M572938 [0,1,0,0,0,0|2,0,1]=4 586 B7R0.10 COC(=O)C(=O)OC D103008 [0,1,0,0,0,0|2,0,1]=4 587 B7R0.10 COC(=O)C(=O)OC D103009 [0,1,0,0,0,0|2,0,1]=4 588 B7R0.10 COC(=O)C(CBr)Br M167887 [0,1,0,0,0,0|2,0,0]=3 589 B7R0.10 COC(=O)C(CCl)Cl M121841 [0,1,0,0,0,0|2,0,0]=3 590 B7R0.10 COC(=O)C(CCl)N M588771 [0,1,0,0,0,0|2,0,0]=3 591 B7R0.10 COC(=O)C(CCl)N S134256 [0,1,0,0,0,0|2,0,0]=3 592 B7R0.10 COC(=O)C(CO)N S101064 [0,1,0,0,0,0|2,0,0]=3 593 B7R0.10 COC(=O)C(CO)N S109008 [0,1,0,0,0,0|2,0,0]=3 594 B7R0.10 COC(=O)C(CO)N S117181 [0,1,0,0,0,0|2,0,0]=3 595 B7R0.10 COC(=O)C(CO)O R587787 [0,1,0,0,0,0|2,0,0]=3 596 B7R0.10 COC(=O)C(CO)O S178884 [0,1,0,0,0,0|2,0,0]=3 597 B7R0.10 COC(=O)C(CS)N C105474 [0,1,0,0,0,0|2,0,0]=3 598 B7R0.10 COC(=O)C(CS)N S133993 [0,1,0,0,0,0|2,0,0]=3 599 B7R0.13 CC(C)(C#N)C(=O)O C483479 [0,1,0,0,0,0|1,0,1]=3 600 B7R0.13 CC(C)(C(=O)O)NC M464376 [0,1,0,0,0,0|1,0,0]=2 601 B7R0.13 CC(C)(CCl)C(=O)Cl C108717 [0,1,0,0,0,0|2,0,0]=3 602 B7R0.13 CC(C)(CCl)C(=O)O C153460 [0,1,0,0,0,0|1,0,0]=2 603 B7R0.13 CC(C)(CF)C(=O)O F194366 [0,1,0,0,0,0|1,0,0]=2 604 B7R0.13 CC(C)(CN)C(=O)N A176132 [0,1,0,0,0,0|2,0,0]=3 605 B7R0.13 CC(C)(CO)C(=O)O H138895 [0,1,0,0,0,0|1,0,0]=2 606 B7R0.13 CC(C)(CO)[N+](=O)[O-] M158750 [0,1,0,0,0,0|2,0,1]=4 607 B7R0.13 CC(CBr)(C(=O)O)O R160936 [0,1,0,0,0,0|1,0,0]=2 608 B7R0.13 CC(CO)(C(=O)O)N A118304 [0,1,0,0,0,0|1,0,0]=2 609 B7R0.13 CCC(C(=O)O)(F)F D168890 [0,1,0,0,0,0|1,0,0]=2 610 B7R0.13 CCC(C)(C(=O)O)N H353441 [0,1,0,0,0,0|0,0,0]=1 611 B7R0.13 CCC(C)(C(=O)O)N I118303 [0,1,0,0,0,0|0,0,0]=1 612 B7R0.13 CCC(C)(C(=O)O)O H133323 [0,1,0,0,0,0|0,0,0]=1 613 B7R0.13 CCC(C)(C)C(=O)Cl D128094 [0,1,0,0,0,0|1,0,0]=2 614 B7R0.13 CCC(C)(C)C(=O)O D102023 [0,1,0,0,0,0|0,0,0]=1 615 B7R0.15 C(C(CBr)C(=O)O)Br B136320 [0,1,0,0,0,0|1,0,0]=2 616 B7R0.15 C(C(CO)C(=O)O)N I166551 [0,1,0,0,0,0|1,0,0]=2 617 B7R0.15 CC(=O)C(OC)OC P135662 [0,1,0,0,0,0|2,0,0]=3 618 B7R0.15 CCC(CC)C(=O)Cl E469016 [0,1,0,0,0,0|1,0,0]=2 619 B7R0.15 CCC(CC)C(=O)O E105668 [0,1,0,0,0,0|0,0,0]=1 620 B7R0.15 CCC(CC)C(=O)O E105669 [0,1,0,0,0,0|0,0,0]=1 621 B7R0.15 CCN(C(=O)N)N=O N136865 [0,1,0,0,0,0|3,0,0]=4 622 B7R0.15 CCN(CC)C(=O)C I136012 [0,1,0,0,0,0|2,0,0]=3 623 B7R0.15 CCN(CC)C(=O)Cl D108033 [0,1,0,0,0,0|2,0,0]=3 624 B7R0.15 CCN(CC)C(=O)N D155382 [0,1,0,0,0,0|2,0,0]=3 625 B7R0.15 CCN(CC)C(=S)S D155256 [0,1,0,0,0,0|1,2,0]=4 626 B7R0.15 CCN(CC)C(=S)[S-] C154088 [0,1,0,0,0,0|1,2,0]=4 627 B7R0.15 CCN(CC)C(=S)[S-] D113191 [0,1,0,0,0,0|1,2,0]=4 628 B7R0.15 CCN(CC)C(=S)[S-] I157597 [0,1,0,0,0,0|1,2,0]=4 629 B7R0.15 CCN(CC)C(=S)[S-] N159232 [0,1,0,0,0,0|1,2,0]=4 630 B7R0.15 CCN(CC)C(=S)[S-] S104926 [0,1,0,0,0,0|1,2,0]=4 631 B7R0.15 CCN(CC)C(=S)[S-] S104927 [0,1,0,0,0,0|1,2,0]=4 632 B7R0.15 CCN(CC)C(=S)[S-] S475265 [0,1,0,0,0,0|1,2,0]=4 633 B7R0.15 CCN(CC)C(=S)[S-] Z105621 [0,1,0,0,0,0|1,2,0]=4 634 B7R0.16 C(C(=O)O)(C(=O)O)N A179126 [0,1,0,0,0,0|2,0,1]=4 635 B7R0.16 C(C(=O)O)(C(=O)O)O T137374 [0,1,0,0,0,0|2,0,1]=4 636 B7R0.16 CC(=O)C(C(=O)C)Cl C153944 [0,1,0,0,0,0|2,0,1]=4 637 B7R0.16 CC(C(=O)O)C(=O)O M158074 [0,1,0,0,0,0|1,0,1]=3 638 B7R0.16 CC(C(C(=O)N)N)O S303459 [0,1,0,0,0,0|2,0,0]=3 639 B7R0.16 CC(C(C(=O)O)N)O L425658 [0,1,0,0,0,0|1,0,0]=2 640 B7R0.16 CC(C(C(=O)O)N)O L471819 [0,1,0,0,0,0|1,0,0]=2 641 B7R0.16 CC(C(C(=O)O)N)O S138236 [0,1,0,0,0,0|1,0,0]=2 642 B7R0.16 CC(C(C(=O)O)N)O S161020 [0,1,0,0,0,0|1,0,0]=2 643 B7R0.16 CC(C(C(=O)O)N)O T100459 [0,1,0,0,0,0|1,0,0]=2 644 B7R0.16 CC(C(C(=O)O)N)O T100954 [0,1,0,0,0,0|1,0,0]=2 645 B7R0.16 CC(C(C(=O)O)N)O T108221 [0,1,0,0,0,0|1,0,0]=2 646 B7R0.16 CC(C(C(=O)O)N)O T108222 [0,1,0,0,0,0|1,0,0]=2 647 B7R0.16 CC(C(C(=O)O)N)O T114829 [0,1,0,0,0,0|1,0,0]=2 648 B7R0.16 CC(C)C(=O)C(=O)O M194936 [0,1,0,0,0,0|1,0,1]=3 649 B7R0.16 CC(C)C(=O)C(=O)O M425860 [0,1,0,0,0,0|1,0,1]=3 650 B7R0.16 CC(C)C(=O)C(=O)[O-] C405686 [0,1,0,0,0,0|1,0,2]=4 651 B7R0.16 CC(C)C(=O)C(=O)[O-] K474034 [0,1,0,0,0,0|1,0,2]=4 652 B7R0.16 CC(C)C(=O)C(=O)[O-] S169975 [0,1,0,0,0,0|1,0,2]=4 653 B7R0.16 CC(C)C(C(=O)N)N S132765 [0,1,0,0,0,0|2,0,0]=3 654 B7R0.16 CC(C)C(C(=O)N)N V117016 [0,1,0,0,0,0|2,0,0]=3 655 B7R0.16 CC(C)C(C(=O)O)Br B101869 [0,1,0,0,0,0|1,0,0]=2 656 B7R0.16 CC(C)C(C(=O)O)Br B102423 [0,1,0,0,0,0|1,0,0]=2 657 B7R0.16 CC(C)C(C(=O)O)N L358417 [0,1,0,0,0,0|1,0,0]=2 658 B7R0.16 CC(C)C(C(=O)O)N L425655 [0,1,0,0,0,0|1,0,0]=2 659 B7R0.16 CC(C)C(C(=O)O)N V101067 [0,1,0,0,0,0|1,0,0]=2 660 B7R0.16 CC(C)C(C(=O)O)N V103487 [0,1,0,0,0,0|1,0,0]=2 661 B7R0.16 CC(C)C(C(=O)O)N V104896 [0,1,0,0,0,0|1,0,0]=2 662 B7R0.16 CC(C)C(C(=O)O)N V139523 [0,1,0,0,0,0|1,0,0]=2 663 B7R0.16 CC(C)C(C(=O)O)O H137225 [0,1,0,0,0,0|1,0,0]=2 664 B7R0.16 CC(C)C(C(=O)O)O S167911 [0,1,0,0,0,0|1,0,0]=2 665 B7R0.16 CC(C)C(C)C(C)C T161705 [0,1,0,0,0,0|2,0,1]=4 666 B7R1.4 C1C(C(=O)NO1)N C108718 [0,0,0,1,0,0|3,0,0]=4 667 B7R1.4 C1C(C(=O)NO1)N D136996 [0,0,0,1,0,0|3,0,0]=4 668 B7R1.4 C1C(C(=O)NO1)N D425443 [0,0,0,1,0,0|3,0,0]=4 669 B7R1.4 C1C(C(=O)NO1)N L423473 [0,0,0,1,0,0|3,0,0]=4 670 B7R1.4 C1C(C(=O)NO1)N S136251 [0,0,0,1,0,0|3,0,0]=4 671 B7R1.4 C1CC(=O)C(=C1)O H189495 [0,0,0,1,0,0|2,0,1]=4 672 B7R1.4 C1CC(C(=O)C1)Cl C103555 [0,0,0,1,0,0|2,0,0]=3 673 B7R1.4 C1CC(C(=O)C1)Cl C598656 [0,0,0,1,0,0|2,0,0]=3 674 B7R1.4 C1CC(C(C1)O)N A101741 [0,0,0,1,0,0|2,0,1]=4 675 B7R1.4 C1CC(C(C1)O)N A101751 [0,0,0,1,0,0|2,0,1]=4 676 B7R1.4 C1CC(C(C1)O)N A187867 [0,0,0,1,0,0|2,0,1]=4 677 B7R1.4 C1CC(C(C1)O)N C348612 [0,0,0,1,0,0|2,0,1]=4 678 B7R1.4 C1CC(C(C1)O)N I168764 [0,0,0,1,0,0|2,0,1]=4 679 B7R1.4 C1CC(C(C1)O)N R465237 [0,0,0,1,0,0|2,0,1]=4 680 B7R1.4 C1CC(C(C1)O)O I170645 [0,0,0,1,0,0|2,0,1]=4 681 B7R1.4 C1CC(C(C1)O)O T471195 [0,0,0,1,0,0|2,0,1]=4 682 B7R1.4 C1CNC(=O)C1O H486731 [0,0,0,1,0,0|2,0,0]=3 683 B7R1.4 C1COC(=O)C1Br B107924 [0,0,0,1,0,0|1,0,0]=2 684 B7R1.4 C1COC(=O)C1N A101211 [0,0,0,1,0,0|1,0,0]=2 685 B7R1.4 C1COC(=O)C1N I167498 [0,0,0,1,0,0|1,0,0]=2 686 B7R1.4 C1COC(=O)C1N R137962 [0,0,0,1,0,0|1,0,0]=2 687 B7R1.4 C1COC(=O)C1O H113417 [0,0,0,1,0,0|1,0,0]=2 688 B7R1.4 C1COC(=O)C1O R591020 [0,0,0,1,0,0|1,0,0]=2 689 B7R1.4 C1COC(=O)C1O S161076 [0,0,0,1,0,0|1,0,0]=2 690 B7R1.4 C1COC(=O)N1N A114272 [0,0,0,1,0,0|2,0,0]=3 691 B7R1.4 C1COC(C1Cl)Cl D155242 [0,0,0,1,0,0|2,0,1]=4 692 B7R1.4 C1CSC(=O)C1N H108030 [0,0,0,1,0,0|1,1,0]=3 693 B7R1.4 C1CSC(=O)C1N S169532 [0,0,0,1,0,0|1,1,0]=3 694 B7R1.4 C=C1CCOC1=O M108009 [0,0,0,1,0,0|0,0,2]=3 695 B7R1.4 CC1=CCCC1=O M165952 [0,0,0,1,0,0|1,0,2]=4 696 B7R1.4 CC1=CCOC1=O M158201 [0,0,0,1,0,0|0,0,2]=3 697 B7R1.4 CC1C(=O)CCO1 M102944 [0,0,0,1,0,0|2,0,0]=3 698 B7R1.4 CC1C(=O)CCS1 M102985 [0,0,0,1,0,0|2,0,0]=3 699 B7R1.4 CC1C(CCO1)S M102916 [0,0,0,1,0,0|2,0,1]=4 700 B7R1.4 CC1CCCC1=O M138029 [0,0,0,1,0,0|1,0,0]=2 701 B7R1.4 CC1CCCC1O B300625 [0,0,0,1,0,0|1,0,1]=3 702 B7R1.4 CC1CCOC1=O A151225 [0,0,0,1,0,0|0,0,0]=1 703 B7R1.4 CN1CCCC1=O M100588 [0,0,0,1,0,0|2,0,0]=3 704 B7R1.4 CN1CCCC1=O M100589 [0,0,0,1,0,0|2,0,0]=3 705 B7R1.4 CN1CCCC1=O M100590 [0,0,0,1,0,0|2,0,0]=3 706 B7R1.4 CN1CCCC1=O M103246 [0,0,0,1,0,0|2,0,0]=3 707 B7R1.4 CN1CCCC1=O M103247 [0,0,0,1,0,0|2,0,0]=3 708 B7R1.4 CN1CCCC1=O M103248 [0,0,0,1,0,0|2,0,0]=3 709 B7R1.4 CN1CCCC1=O M103250 [0,0,0,1,0,0|2,0,0]=3 710 B7R1.4 CN1CCCC1=O M119668 [0,0,0,1,0,0|2,0,0]=3 711 B7R1.4 CN1CCCC1=O M434296 [0,0,0,1,0,0|2,0,0]=3 712 B7R1.4 CN1CCCC1=S M140448 [0,0,0,1,0,0|2,1,0]=4 713 B7R1.4 CN1CCNC1=O M304416 [0,0,0,1,0,0|2,0,0]=3 714 B7R1.4 CN1CCOC1=O M132701 [0,0,0,1,0,0|1,0,0]=2 715 B7R1.12 C1C(C1F)C(=O)O F191156 [0,0,0,1,0,0|1,0,0]=2 716 B7R1.12 C1C(C1F)C(=O)O R586886 [0,0,0,1,0,0|1,0,0]=2 717 B7R1.12 C1C(C1F)C(=O)O R587591 [0,0,0,1,0,0|1,0,0]=2 718 B7R1.12 C1C(C1F)C(=O)O S587590 [0,0,0,1,0,0|1,0,0]=2 719 B7R1.12 CC1CC1C(=O)O M169350 [0,0,0,1,0,0|0,0,0]=1 720 B7R1.18 C1C(CN1)C(=O)O A103105 [0,0,0,1,0,0|1,0,0]=2 721 B7R1.18 C1C(CO1)C(=O)O O166062 [0,0,0,1,0,0|1,0,0]=2 722 B7R1.18 C1CC(C1)C(=O)Cl C170618 [0,0,0,1,0,0|1,0,0]=2 723 B7R1.18 C1CC(C1)C(=O)O C120879 [0,0,0,1,0,0|0,0,0]=1 724 B7R1.18 C1CNC1C(=O)O A124088 [0,0,0,1,0,0|1,0,0]=2 725 B7R1.18 C1CNC1C(=O)O A175896 [0,0,0,1,0,0|1,0,0]=2 726 B7R1.18 C1CNC1C(=O)O R177416 [0,0,0,1,0,0|1,0,0]=2 727 B7R1.18 CC(=O)C1CCC1 A151658 [0,0,0,1,0,0|1,0,0]=2 728 B7R1.19 C1CC1(C(=O)N)N A176135 [0,0,0,1,0,0|2,0,0]=3 729 B7R1.19 C1CC1(C(=O)O)F F181343 [0,0,0,1,0,0|1,0,0]=2 730 B7R1.19 C1CC1(C(=O)O)N A101238 [0,0,0,1,0,0|1,0,0]=2 731 B7R1.19 C1CC1(C(=O)O)N A102433 [0,0,0,1,0,0|1,0,0]=2 732 B7R1.19 C1CC1(C(=O)O)N A422646 [0,0,0,1,0,0|1,0,0]=2 733 B7R1.19 CC(=O)C1(CC1)C M342570 [0,0,0,1,0,0|1,0,0]=2 734 B7R1.19 CC1(CC1)C(=O)O M158058 [0,0,0,1,0,0|0,0,0]=1 735 B7R0.2 C(C(CN)O)C(=O)O S469570 [0,0,0,0,0,1|2,0,0]=3 736 B7R0.2 C(C(CO)N)C(=O)O H353181 [0,0,0,0,0,1|2,0,0]=3 737 B7R0.2 C(C(CO)N)C(=O)O S191379 [0,0,0,0,0,1|2,0,0]=3 738 B7R0.2 CCC(=O)CC(=O)C H192611 [0,0,0,0,0,1|2,0,1]=4 739 B7R0.2 CCC(C)CC(=O)O M109883 [0,0,0,0,0,1|0,0,0]=1 740 B7R0.2 CCC(C)CC(C)C D155187 [0,0,0,0,0,1|2,0,1]=4 741 B7R0.2 CCC(C)CC(C)N D135535 [0,0,0,0,0,1|2,0,1]=4 742 B7R0.2 CCC(C)OC(=O)C B108576 [0,0,0,0,0,1|1,0,0]=2 743 B7R0.2 CCC(C)OC(=O)C B108578 [0,0,0,0,0,1|1,0,0]=2 744 B7R0.2 CCC(C)OC(=O)Cl S189048 [0,0,0,0,0,1|1,0,0]=2 745 B7R0.2 CCC(CC(=O)O)N A191758 [0,0,0,0,0,1|1,0,0]=2 746 B7R0.2 CCC(CC(=O)O)N I167296 [0,0,0,0,0,1|1,0,0]=2 747 B7R0.2 COC(=O)CC(=O)O M132669 [0,0,0,0,0,1|2,0,1]=4 748 B4R0.1 B(CC)(O)O E120272 [2,0,0,0,0,0|1,0,1]=4 749 B4R0.1 C#CC(=O)O P109569 [2,0,0,0,0,0|0,0,2]=4 750 B4R0.1 C(=O)C(=O)O G108309 [2,0,0,0,0,0|1,0,1]=4 751 B4R0.1 C(=O)C(=O)O G169372 [2,0,0,0,0,0|1,0,1]=4 752 B4R0.1 C(C(=O)Br)Br B106897 [2,0,0,0,0,0|2,0,0]=4 753 B4R0.1 C(C(=O)Cl)Br B137113 [2,0,0,0,0,0|2,0,0]=4 754 B4R0.1 C(C(=O)N)Br B139173 [2,0,0,0,0,0|2,0,0]=4 755 B4R0.1 C(C(=O)N)Cl C106072 [2,0,0,0,0,0|2,0,0]=4 756 B4R0.1 C(C(=O)N)I I105563 [2,0,0,0,0,0|2,0,0]=4 757 B4R0.1 C(C(=O)N)I I131590 [2,0,0,0,0,0|2,0,0]=4 758 B4R0.1 C(C(=O)N)I I421630 [2,0,0,0,0,0|2,0,0]=4 759 B4R0.1 C(C(=O)N)N G106202 [2,0,0,0,0,0|2,0,0]=4 760 B4R0.1 C(C(=O)N)N G185482 [2,0,0,0,0,0|2,0,0]=4 761 B4R0.1 C(C(=O)N)O G102639 [2,0,0,0,0,0|2,0,0]=4 762 B4R0.1 C(C(=O)O)Br B108523 [2,0,0,0,0,0|1,0,0]=3 763 B4R0.1 C(C(=O)O)Br B108524 [2,0,0,0,0,0|1,0,0]=3 764 B4R0.1 C(C(=O)O)Br B108525 [2,0,0,0,0,0|1,0,0]=3 765 B4R0.1 C(C(=O)O)Br B355164 [2,0,0,0,0,0|1,0,0]=3 766 B4R0.1 C(C(=O)O)Br B434194 [2,0,0,0,0,0|1,0,0]=3 767 B4R0.1 C(C(=O)O)Cl C485697 [2,0,0,0,0,0|1,0,0]=3 768 B4R0.1 C(C(=O)O)I I104613 [2,0,0,0,0,0|1,0,0]=3 769 B4R0.1 C(C(=O)O)N A110749 [2,0,0,0,0,0|1,0,0]=3 770 B4R0.1 C(C(=O)O)N A110750 [2,0,0,0,0,0|1,0,0]=3 771 B4R0.1 C(C(=O)O)N A110751 [2,0,0,0,0,0|1,0,0]=3 772 B4R0.1 C(C(=O)O)N A110752 [2,0,0,0,0,0|1,0,0]=3 773 B4R0.1 C(C(=O)O)N A111465 [2,0,0,0,0,0|1,0,0]=3 774 B4R0.1 C(C(=O)O)N A124751 [2,0,0,0,0,0|1,0,0]=3 775 B4R0.1 C(C(=O)O)N A124757 [2,0,0,0,0,0|1,0,0]=3 776 B4R0.1 C(C(=O)O)N A298706 [2,0,0,0,0,0|1,0,0]=3 777 B4R0.1 C(C(=O)O)N B190646 [2,0,0,0,0,0|1,0,0]=3 778 B4R0.1 C(C(=O)O)N B573462 [2,0,0,0,0,0|1,0,0]=3 779 B4R0.1 C(C(=O)O)N G110174 [2,0,0,0,0,0|1,0,0]=3 780 B4R0.1 C(C(=O)O)N G119904 [2,0,0,0,0,0|1,0,0]=3 781 B4R0.1 C(C(=O)O)N G133060 [2,0,0,0,0,0|1,0,0]=3 782 B4R0.1 C(C(=O)O)N G156794 [2,0,0,0,0,0|1,0,0]=3 783 B4R0.1 C(C(=O)O)N G156795 [2,0,0,0,0,0|1,0,0]=3 784 B4R0.1 C(C(=O)O)N G432934 [2,0,0,0,0,0|1,0,0]=3 785 B4R0.1 C(C(=O)O)N G432935 [2,0,0,0,0,0|1,0,0]=3 786 B4R0.1 C(C(=O)O)N G471905 [2,0,0,0,0,0|1,0,0]=3 787 B4R0.1 C(C(=O)O)N G472098 [2,0,0,0,0,0|1,0,0]=3 788 B4R0.1 C(C(=O)O)O G104191 [2,0,0,0,0,0|1,0,0]=3 789 B4R0.1 C(C(=O)O)O G104193 [2,0,0,0,0,0|1,0,0]=3 790 B4R0.1 C(C(=O)O)O G425976 [2,0,0,0,0,0|1,0,0]=3 791 B4R0.1 C(C(=O)O)O G434198 [2,0,0,0,0,0|1,0,0]=3 792 B4R0.1 C(C(=O)O)O G591002 [2,0,0,0,0,0|1,0,0]=3 793 B4R0.1 C(C(=O)O)O N129652 [2,0,0,0,0,0|1,0,0]=3 794 B4R0.1 C(C(=O)O)O N427119 [2,0,0,0,0,0|1,0,0]=3 795 B4R0.1 C(C(=O)O)O P136309 [2,0,0,0,0,0|1,0,0]=3 796 B4R0.1 C(C(=O)O)O P477164 [2,0,0,0,0,0|1,0,0]=3 797 B4R0.1 C(C(=O)O)S T104998 [2,0,0,0,0,0|1,0,0]=3 798 B4R0.1 C(C(=O)O)S T105002 [2,0,0,0,0,0|1,0,0]=3 799 B4R0.1 C(C(=O)O)S T501446 [2,0,0,0,0,0|1,0,0]=3 800 B4R0.1 C(C(=O)[O-])Br S124697 [2,0,0,0,0,0|1,0,1]=4 801 B4R0.1 C(C(=O)[O-])Cl S108371 [2,0,0,0,0,0|1,0,1]=4 802 B4R0.1 C(C(=O)[O-])I S104897 [2,0,0,0,0,0|1,0,1]=4 803 B4R0.1 C(C(=O)[O-])N F302712 [2,0,0,0,0,0|1,0,1]=4 804 B4R0.1 C(C(=O)[O-])N G104214 [2,0,0,0,0,0|1,0,1]=4 805 B4R0.1 C(C(=O)[O-])N G156806 [2,0,0,0,0,0|1,0,1]=4 806 B4R0.1 C(C(=O)[O-])N G168473 [2,0,0,0,0,0|1,0,1]=4 807 B4R0.1 C(C(=O)[O-])N M302926 [2,0,0,0,0,0|1,0,1]=4 808 B4R0.1 C(C(=O)[O-])O C154022 [2,0,0,0,0,0|1,0,1]=4 809 B4R0.1 C(C(=O)[O-])O C347797 [2,0,0,0,0,0|1,0,1]=4 810 B4R0.1 C(C(=O)[O-])O S102872 [2,0,0,0,0,0|1,0,1]=4 811 B4R0.1 C(C(=O)[O-])S A109096 [2,0,0,0,0,0|1,0,1]=4 812 B4R0.1 C(C(=O)[O-])S C154034 [2,0,0,0,0,0|1,0,1]=4 813 B4R0.1 C(C(=O)[O-])S S105664 [2,0,0,0,0,0|1,0,1]=4 814 B4R0.1 C=CC(=O)O A103525 [2,0,0,0,0,0|0,0,2]=4 815 B4R0.1 C=CC(=O)O A103526 [2,0,0,0,0,0|0,0,2]=4 816 B4R0.1 C=CC(=O)O A397753 [2,0,0,0,0,0|0,0,2]=4 817 B4R0.1 C=CC(=O)O A434196 [2,0,0,0,0,0|0,0,2]=4 818 B4R0.1 C=CC(=O)O A615488 [2,0,0,0,0,0|0,0,2]=4 819 B4R0.1 C=CC(=O)O P104270 [2,0,0,0,0,0|0,0,2]=4 820 B4R0.1 C=CC(=O)O P104272 [2,0,0,0,0,0|0,0,2]=4 821 B4R0.1 C=CC(=O)O P131657 [2,0,0,0,0,0|0,0,2]=4 822 B4R0.1 C=CC(=O)O P131658 [2,0,0,0,0,0|0,0,2]=4 823 B4R0.1 C=CC(=O)O P131659 [2,0,0,0,0,0|0,0,2]=4 824 B4R0.1 C=CC(=O)O P299190 [2,0,0,0,0,0|0,0,2]=4 825 B4R0.1 C=CC(=O)O P404949 [2,0,0,0,0,0|0,0,2]=4 826 B4R0.1 C=CC(=O)O P639633 [2,0,0,0,0,0|0,0,2]=4 827 B4R0.1 CC(=C)C=O M133597 [2,0,0,0,0,0|0,0,2]=4 828 B4R0.1 CC(=C)C=O M139714 [2,0,0,0,0,0|0,0,2]=4 829 B4R0.1 CC(=C)CBr B101577 [2,0,0,0,0,0|1,0,1]=4 830 B4R0.1 CC(=C)CCl C106528 [2,0,0,0,0,0|1,0,1]=4 831 B4R0.1 CC(=C)CN M158608 [2,0,0,0,0,0|1,0,1]=4 832 B4R0.1 CC(=C)CO M107570 [2,0,0,0,0,0|1,0,1]=4 833 B4R0.1 CC(=CBr)C B163037 [2,0,0,0,0,0|1,0,1]=4 834 B4R0.1 CC(=CCl)C C170698 [2,0,0,0,0,0|1,0,1]=4 835 B4R0.1 CC(=NO)C A112746 [2,0,0,0,0,0|1,0,1]=4 836 B4R0.1 CC(=O)C=O M109035 [2,0,0,0,0,0|1,0,1]=4 837 B4R0.1 CC(=O)C=O M109036 [2,0,0,0,0,0|1,0,1]=4 838 B4R0.1 CC(=O)CF F170335 [2,0,0,0,0,0|1,0,1]=4 839 B4R0.1 CC(=O)CN A186558 [2,0,0,0,0,0|1,0,1]=4 840 B4R0.1 CC(=O)CN A485063 [2,0,0,0,0,0|1,0,1]=4 841 B4R0.1 CC(=O)CO H111149 [2,0,0,0,0,0|1,0,1]=4 842 B4R0.1 CC(=O)NC M106450 [2,0,0,0,0,0|1,0,1]=4 843 B4R0.1 CC(=O)OC M103353 [2,0,0,0,0,0|1,0,1]=4 844 B4R0.1 CC(=O)OC M103354 [2,0,0,0,0,0|1,0,1]=4 845 B4R0.1 CC(=O)OC M103356 [2,0,0,0,0,0|1,0,1]=4 846 B4R0.1 CC(=O)OC M103357 [2,0,0,0,0,0|1,0,1]=4 847 B4R0.1 CC(=O)OC M103358 [2,0,0,0,0,0|1,0,1]=4 848 B4R0.1 CC(=O)OC M103359 [2,0,0,0,0,0|1,0,1]=4 849 B4R0.1 CC(=O)SC S161332 [2,0,0,0,0,0|1,0,1]=4 850 B4R0.1 CC(C#C)O B106248 [2,0,0,0,0,0|0,0,2]=4 851 B4R0.1 CC(C#C)O B301756 [2,0,0,0,0,0|0,0,2]=4 852 B4R0.1 CC(C#C)O R160842 [2,0,0,0,0,0|0,0,2]=4 853 B4R0.1 CC(C#C)O S161362 [2,0,0,0,0,0|0,0,2]=4 854 B4R0.1 CC(C)C#N I475044 [2,0,0,0,0,0|1,0,1]=4 855 B4R0.1 CC(C)C=O I108291 [2,0,0,0,0,0|0,0,0]=2 856 B4R0.1 CC(C)C=O I108292 [2,0,0,0,0,0|0,0,0]=2 857 B4R0.1 CC(C)C=O I108293 [2,0,0,0,0,0|0,0,0]=2 858 B4R0.1 CC(C)CBr B105783 [2,0,0,0,0,0|1,0,1]=4 859 B4R0.1 CC(C)CCl C106087 [2,0,0,0,0,0|1,0,1]=4 860 B4R0.1 CC(C)CI F118498 [2,0,0,0,0,0|1,0,1]=4 861 B4R0.1 CC(C)CN I103753 [2,0,0,0,0,0|1,0,1]=4 862 B4R0.1 CC(C)CN I103755 [2,0,0,0,0,0|1,0,1]=4 863 B4R0.1 CC(C)CN I103759 [2,0,0,0,0,0|1,0,1]=4 864 B4R0.1 CC(C)CN I157488 [2,0,0,0,0,0|1,0,1]=4 865 B4R0.1 CC(C)CN I157494 [2,0,0,0,0,0|1,0,1]=4 866 B4R0.1 CC(C)CN I157655 [2,0,0,0,0,0|1,0,1]=4 867 B4R0.1 CC(C)CO M103311 [2,0,0,0,0,0|0,0,1]=3 868 B4R0.1 CC(C)CO M103312 [2,0,0,0,0,0|0,0,1]=3 869 B4R0.1 CC(C)CO M103313 [2,0,0,0,0,0|0,0,1]=3 870 B4R0.1 CC(C)CO M103314 [2,0,0,0,0,0|0,0,1]=3 871 B4R0.1 CC(C)CO M103315 [2,0,0,0,0,0|0,0,1]=3 872 B4R0.1 CC(C)CO M103316 [2,0,0,0,0,0|0,0,1]=3 873 B4R0.1 CC(C)CO M103317 [2,0,0,0,0,0|0,0,1]=3 874 B4R0.1 CC(C)CO M359227 [2,0,0,0,0,0|0,0,1]=3 875 B4R0.1 CC(C)CS M102325 [2,0,0,0,0,0|0,1,1]=4 876 B4R0.1 CC(C)NC I124664 [2,0,0,0,0,0|1,0,1]=4 877 B4R0.1 CC(C)NN I157577 [2,0,0,0,0,0|2,0,0]=4 878 B4R0.1 CC(C)NO N159552 [2,0,0,0,0,0|1,0,0]=3 879 B4R0.1 CC(C)SC I132403 [2,0,0,0,0,0|1,0,1]=4 880 B4R0.1 CC(C=C)Cl C163038 [2,0,0,0,0,0|2,0,0]=4 881 B4R0.1 CC(C=C)O B152755 [2,0,0,0,0,0|0,0,2]=4 882 B4R0.1 CC(CBr)Br D106539 [2,0,0,0,0,0|2,0,0]=4 883 B4R0.1 CC(CBr)O B152044 [2,0,0,0,0,0|1,0,0]=3 884 B4R0.1 CC(CCl)Cl D108186 [2,0,0,0,0,0|2,0,0]=4 885 B4R0.1 CC(CCl)Cl D108187 [2,0,0,0,0,0|2,0,0]=4 886 B4R0.1 CC(CCl)Cl D108188 [2,0,0,0,0,0|2,0,0]=4 887 B4R0.1 CC(CCl)Cl D128131 [2,0,0,0,0,0|2,0,0]=4 888 B4R0.1 CC(CCl)O C113556 [2,0,0,0,0,0|1,0,0]=3 889 B4R0.1 CC(CCl)O R191807 [2,0,0,0,0,0|1,0,0]=3 890 B4R0.1 CC(CCl)O S189129 [2,0,0,0,0,0|1,0,0]=3 891 B4R0.1 CC(CN)N I131828 [2,0,0,0,0,0|2,0,0]=4 892 B4R0.1 CC(CN)N P103897 [2,0,0,0,0,0|2,0,0]=4 893 B4R0.1 CC(CN)N P121635 [2,0,0,0,0,0|2,0,0]=4 894 B4R0.1 CC(CN)O A108441 [2,0,0,0,0,0|1,0,0]=3 895 B4R0.1 CC(CN)O A108442 [2,0,0,0,0,0|1,0,0]=3 896 B4R0.1 CC(CN)O A278622 [2,0,0,0,0,0|1,0,0]=3 897 B4R0.1 CC(CN)O A299438 [2,0,0,0,0,0|1,0,0]=3 898 B4R0.1 CC(CN)O I157481 [2,0,0,0,0,0|1,0,0]=3 899 B4R0.1 CC(CN)O R160942 [2,0,0,0,0,0|1,0,0]=3 900 B4R0.1 CC(CN)O S161024 [2,0,0,0,0,0|1,0,0]=3 901 B4R0.1 CC(CO)Cl S138418 [2,0,0,0,0,0|1,0,1]=4 902 B4R0.1 CC(CO)N A109243 [2,0,0,0,0,0|1,0,1]=4 903 B4R0.1 CC(CO)N A117128 [2,0,0,0,0,0|1,0,1]=4 904 B4R0.1 CC(CO)N A117165 [2,0,0,0,0,0|1,0,1]=4 905 B4R0.1 CC(CO)O P101749 [2,0,0,0,0,0|1,0,0]=3 906 B4R0.1 CC(CO)O P101750 [2,0,0,0,0,0|1,0,0]=3 907 B4R0.1 CC(CO)O P103429 [2,0,0,0,0,0|1,0,0]=3 908 B4R0.1 CC(CO)O P103430 [2,0,0,0,0,0|1,0,0]=3 909 B4R0.1 CC(CO)O P103433 [2,0,0,0,0,0|1,0,0]=3 910 B4R0.1 CC(CO)O P103434 [2,0,0,0,0,0|1,0,0]=3 911 B4R0.1 CC(CO)O P424846 [2,0,0,0,0,0|1,0,0]=3 912 B4R0.1 CC(CS)S P160528 [2,0,0,0,0,0|1,1,0]=4 913 B4R0.1 CCC(=N)N P588869 [2,0,0,0,0,0|2,0,0]=4 914 B4R0.1 CCC(=O)Br P107847 [2,0,0,0,0,0|1,0,0]=3 915 B4R0.1 CCC(=O)C B471974 [2,0,0,0,0,0|0,0,1]=3 916 B4R0.1 CCC(=O)Cl P108665 [2,0,0,0,0,0|1,0,0]=3 917 B4R0.1 CCC(=O)N P104016 [2,0,0,0,0,0|1,0,0]=3 918 B4R0.1 CCC(=O)O P110443 [2,0,0,0,0,0|0,0,0]=2 919 B4R0.1 CCC(=O)O P110444 [2,0,0,0,0,0|0,0,0]=2 920 B4R0.1 CCC(=O)O P110445 [2,0,0,0,0,0|0,0,0]=2 921 B4R0.1 CCC(=O)O P110446 [2,0,0,0,0,0|0,0,0]=2 922 B4R0.1 CCC(=O)O P110447 [2,0,0,0,0,0|0,0,0]=2 923 B4R0.1 CCC(=O)O P301795 [2,0,0,0,0,0|0,0,0]=2 924 B4R0.1 CCC(=O)O P343294 [2,0,0,0,0,0|0,0,0]=2 925 B4R0.1 CCC(=O)O P346208 [2,0,0,0,0,0|0,0,0]=2 926 B4R0.1 CCC(=O)O P434195 [2,0,0,0,0,0|0,0,0]=2 927 B4R0.1 CCC(=O)[O-] C112470 [2,0,0,0,0,0|0,0,1]=3 928 B4R0.1 CCC(=O)[O-] C112471 [2,0,0,0,0,0|0,0,1]=3 929 B4R0.1 CCC(=O)[O-] C492256 [2,0,0,0,0,0|0,0,1]=3 930 B4R0.1 CCC(=O)[O-] P160177 [2,0,0,0,0,0|0,0,1]=3 931 B4R0.1 CCC(=O)[O-] S100120 [2,0,0,0,0,0|0,0,1]=3 932 B4R0.1 CCC(=O)[O-] S100121 [2,0,0,0,0,0|0,0,1]=3 933 B4R0.1 CCC(=O)[O-] S100122 [2,0,0,0,0,0|0,0,1]=3 934 B4R0.1 CCC(=O)[O-] S346177 [2,0,0,0,0,0|0,0,1]=3 935 B4R0.1 CCC(=O)[O-] Z346699 [2,0,0,0,0,0|0,0,1]=3 936 B4R0.1 CCC(C)Br B109117 [2,0,0,0,0,0|1,0,0]=3 937 B4R0.1 CCC(C)Br B109118 [2,0,0,0,0,0|1,0,0]=3 938 B4R0.1 CCC(C)Cl C109267 [2,0,0,0,0,0|1,0,0]=3 939 B4R0.1 CCC(C)Cl C109268 [2,0,0,0,0,0|1,0,0]=3 940 B4R0.1 CCC(C)I B105795 [2,0,0,0,0,0|1,0,0]=3 941 B4R0.1 CCC(C)N B105239 [2,0,0,0,0,0|1,0,0]=3 942 B4R0.1 CCC(C)N I166970 [2,0,0,0,0,0|1,0,0]=3 943 B4R0.1 CCC(C)N S161321 [2,0,0,0,0,0|1,0,0]=3 944 B4R0.1 CCC(C)O B110360 [2,0,0,0,0,0|0,0,0]=2 945 B4R0.1 CCC(C)O B110361 [2,0,0,0,0,0|0,0,0]=2 946 B4R0.1 CCC(C)O B110362 [2,0,0,0,0,0|0,0,0]=2 947 B4R0.1 CCC(C)O B110365 [2,0,0,0,0,0|0,0,0]=2 948 B4R0.1 CCC(C)O R138264 [2,0,0,0,0,0|0,0,0]=2 949 B4R0.1 CCC(C)O S138824 [2,0,0,0,0,0|0,0,0]=2 950 B4R0.1 CCC(C)S B102330 [2,0,0,0,0,0|0,1,0]=3 951 B4R0.1 CCC(Cl)Cl D469688 [2,0,0,0,0,0|2,0,0]=4 952 B4R0.1 CCS(=O)[O-] S182544 [2,0,0,0,0,0|1,0,1]=4 953 B4R0.1 CC[Si](C)C E194931 [2,0,0,0,0,0|0,1,1]=4 954 B4R0.1 CN(C)C=O D111998 [2,0,0,0,0,0|1,0,0]=3 955 B4R0.1 CN(C)C=O D111999 [2,0,0,0,0,0|1,0,0]=3 956 B4R0.1 CN(C)C=O D112000 [2,0,0,0,0,0|1,0,0]=3 957 B4R0.1 CN(C)C=O D112002 [2,0,0,0,0,0|1,0,0]=3 958 B4R0.1 CN(C)C=O D112003 [2,0,0,0,0,0|1,0,0]=3 959 B4R0.1 CN(C)C=O D112004 [2,0,0,0,0,0|1,0,0]=3 960 B4R0.1 CN(C)C=O D112007 [2,0,0,0,0,0|1,0,0]=3 961 B4R0.1 CN(C)C=O D112008 [2,0,0,0,0,0|1,0,0]=3 962 B4R0.1 CN(C)C=O D112009 [2,0,0,0,0,0|1,0,0]=3 963 B4R0.1 CN(C)C=O D119450 [2,0,0,0,0,0|1,0,0]=3 964 B4R0.1 CN(C)C=O D301788 [2,0,0,0,0,0|1,0,0]=3 965 B4R0.1 CN(C)C=O D639253 [2,0,0,0,0,0|1,0,0]=3 966 B4R0.1 CN(C)C=O N433309 [2,0,0,0,0,0|1,0,0]=3 967 B4R0.1 CN(C)C=S N139246 [2,0,0,0,0,0|1,1,0]=4 968 B4R0.1 CN(C)N=O N396014 [2,0,0,0,0,0|2,0,0]=4 969 B4R0.1 CN(C)N=O N471951 [2,0,0,0,0,0|2,0,0]=4 970 B4R0.1 CNC(=O)Cl M304270 [2,0,0,0,0,0|2,0,0]=4 971 B4R0.1 CNC(=O)N M107951 [2,0,0,0,0,0|2,0,0]=4 972 B4R0.1 COC(=O)N M110332 [2,0,0,0,0,0|2,0,0]=4 973 B4R0.1 C[N+](=CCl)C C153896 [2,0,0,0,0,0|2,0,0]=4 974 B4R0.2 C(C=CO)Cl R303195 [2,0,0,0,0,0|1,0,1]=4 975 B4R0.2 C(CN)CO A106068 [2,0,0,0,0,0|1,0,1]=4 976 B4R0.2 C(CN)CO A106069 [2,0,0,0,0,0|1,0,1]=4 977 B4R0.2 C(CN)CO A151629 [2,0,0,0,0,0|1,0,1]=4 978 B4R0.2 C(CN)CO A299064 [2,0,0,0,0,0|1,0,1]=4 979 B4R0.2 C(CO)C=O H588118 [2,0,0,0,0,0|1,0,0]=3 980 B4R0.2 C(CO)CBr B108055 [2,0,0,0,0,0|1,0,1]=4 981 B4R0.2 C(CO)CBr B140136 [2,0,0,0,0,0|1,0,1]=4 982 B4R0.2 C(CO)CCl C109471 [2,0,0,0,0,0|1,0,1]=4 983 B4R0.2 C(CO)CF F404475 [2,0,0,0,0,0|1,0,1]=4 984 B4R0.2 C(CO)CI I139105 [2,0,0,0,0,0|1,0,1]=4 985 B4R0.2 C(CO)CO P108206 [2,0,0,0,0,0|1,0,1]=4 986 B4R0.2 C(CO)CO P108207 [2,0,0,0,0,0|1,0,1]=4 987 B4R0.2 C(CO)CO P108208 [2,0,0,0,0,0|1,0,1]=4 988 B4R0.2 C(CO)CO P432773 [2,0,0,0,0,0|1,0,1]=4 989 B4R0.2 C(CO)CS M158215 [2,0,0,0,0,0|1,0,1]=4 990 B4R0.2 C=CCCBr B106906 [2,0,0,0,0,0|2,0,0]=4 991 B4R0.2 C=CCCCl C405543 [2,0,0,0,0,0|2,0,0]=4 992 B4R0.2 C=CCCN B167997 [2,0,0,0,0,0|2,0,0]=4 993 B4R0.2 C=CCCO B120318 [2,0,0,0,0,0|2,0,0]=4 994 B4R0.2 CCCC=O B100299 [2,0,0,0,0,0|0,0,0]=2 995 B4R0.2 CCCC=O B100302 [2,0,0,0,0,0|0,0,0]=2 996 B4R0.2 CCCC=O B305593 [2,0,0,0,0,0|0,0,0]=2 997 B4R0.2 CCCCBr B105250 [2,0,0,0,0,0|1,0,1]=4 998 B4R0.2 CCCCBr B105252 [2,0,0,0,0,0|1,0,1]=4 999 B4R0.2 CCCCBr B105256 [2,0,0,0,0,0|1,0,1]=4 1000 B4R0.2 CCCCBr B472078 [2,0,0,0,0,0|1,0,1]=4 1001 B4R0.2 CCCCCl C103252 [2,0,0,0,0,0|1,0,1]=4 1002 B4R0.2 CCCCCl C103253 [2,0,0,0,0,0|1,0,1]=4 1003 B4R0.2 CCCCCl C103255 [2,0,0,0,0,0|1,0,1]=4 1004 B4R0.2 CCCCCl C103256 [2,0,0,0,0,0|1,0,1]=4 1005 B4R0.2 CCCCCl C118434 [2,0,0,0,0,0|1,0,1]=4 1006 B4R0.2 CCCCI I108560 [2,0,0,0,0,0|1,0,1]=4 1007 B4R0.2 CCCCN B110356 [2,0,0,0,0,0|1,0,1]=4 1008 B4R0.2 CCCCN B110357 [2,0,0,0,0,0|1,0,1]=4 1009 B4R0.2 CCCCN B110358 [2,0,0,0,0,0|1,0,1]=4 1010 B4R0.2 CCCCN B110359 [2,0,0,0,0,0|1,0,1]=4 1011 B4R0.2 CCCCN B152519 [2,0,0,0,0,0|1,0,1]=4 1012 B4R0.2 CCCCN B152886 [2,0,0,0,0,0|1,0,1]=4 1013 B4R0.2 CCCCN B152948 [2,0,0,0,0,0|1,0,1]=4 1014 B4R0.2 CCCCN B491792 [2,0,0,0,0,0|1,0,1]=4 1015 B4R0.2 CCCCN B492127 [2,0,0,0,0,0|1,0,1]=4 1016 B4R0.2 CCCCN B492132 [2,0,0,0,0,0|1,0,1]=4 1017 B4R0.2 CCCCN B492157 [2,0,0,0,0,0|1,0,1]=4 1018 B4R0.2 CCCCN B494094 [2,0,0,0,0,0|1,0,1]=4 1019 B4R0.2 CCCCO B111569 [2,0,0,0,0,0|0,0,1]=3 1020 B4R0.2 CCCCO B111571 [2,0,0,0,0,0|0,0,1]=3 1021 B4R0.2 CCCCO B111573 [2,0,0,0,0,0|0,0,1]=3 1022 B4R0.2 CCCCO B111575 [2,0,0,0,0,0|0,0,1]=3 1023 B4R0.2 CCCCO B111577 [2,0,0,0,0,0|0,0,1]=3 1024 B4R0.2 CCCCO B111578 [2,0,0,0,0,0|0,0,1]=3 1025 B4R0.2 CCCCO B111580 [2,0,0,0,0,0|0,0,1]=3 1026 B4R0.2 CCCCO B111581 [2,0,0,0,0,0|0,0,1]=3 1027 B4R0.2 CCCCO B119677 [2,0,0,0,0,0|0,0,1]=3 1028 B4R0.2 CCCCO B400251 [2,0,0,0,0,0|0,0,1]=3 1029 B4R0.2 CCCCO B433378 [2,0,0,0,0,0|0,0,1]=3 1030 B4R0.2 CCCCO B474143 [2,0,0,0,0,0|0,0,1]=3 1031 B4R0.2 CCCCO H348242 [2,0,0,0,0,0|0,0,1]=3 1032 B4R0.2 CCCCO P340766 [2,0,0,0,0,0|0,0,1]=3 1033 B4R0.2 CCCCS B105716 [2,0,0,0,0,0|0,1,1]=4 1034 B4R0.2 CCCCS B105717 [2,0,0,0,0,0|0,1,1]=4 1035 B4R0.2 CCCC[CH2-] P331063 [2,0,0,0,0,0|1,0,1]=4 1036 B4R0.2 CCCC[CH2-] P466408 [2,0,0,0,0,0|1,0,1]=4 1037 B4R0.2 CCCC[O-] N335856 [2,0,0,0,0,0|0,0,2]=4 1038 B4R0.2 CCCC[O-] T104104 [2,0,0,0,0,0|0,0,2]=4 1039 B4R0.2 CCCC[O-] T104105 [2,0,0,0,0,0|0,0,2]=4 1040 B4R0.2 CCCC[O-] T304454 [2,0,0,0,0,0|0,0,2]=4 1041 B4R0.2 CCCC[O-] T350722 [2,0,0,0,0,0|0,0,2]=4 1042 B4R0.2 CCCC[O-] Z106334 [2,0,0,0,0,0|0,0,2]=4 1043 B4R0.2 CCCNC M124663 [2,0,0,0,0,0|2,0,0]=4 1044 B4R0.2 CCCSC M158417 [2,0,0,0,0,0|2,0,0]=4 1045 B4R0.2 CCNC=O N159329 [2,0,0,0,0,0|1,0,0]=3 1046 B4R0.2 CCOC=C P475896 [2,0,0,0,0,0|2,0,0]=4 1047 B4R0.2 CCOC=O E110412 [2,0,0,0,0,0|1,0,0]=3 1048 B4R0.2 CCOC=O E110414 [2,0,0,0,0,0|1,0,0]=3 1049 B4R0.2 CCOC=O E110415 [2,0,0,0,0,0|1,0,0]=3 1050 B4R0.2 CCOC=O E110417 [2,0,0,0,0,0|1,0,0]=3 1051 B4R0.2 CCOC=O E139940 [2,0,0,0,0,0|1,0,0]=3 1052 B4R0.2 CCSC=C E156347 [2,0,0,0,0,0|2,0,0]=4 1053 B4R0.2 CNCC=C I136680 [2,0,0,0,0,0|2,0,0]=4 1054 B4R0.2 CNCCO M106448 [2,0,0,0,0,0|1,0,1]=4 1055 B4R0.2 CNCCO M589702 [2,0,0,0,0,0|1,0,1]=4 1056 B4R0.2 COCC=C A135232 [2,0,0,0,0,0|2,0,0]=4 1057 B4R0.2 COCCO M102852 [2,0,0,0,0,0|1,0,1]=4 1058 B4R0.2 COCCO M102853 [2,0,0,0,0,0|1,0,1]=4 1059 B4R0.2 COCCO M102854 [2,0,0,0,0,0|1,0,1]=4 1060 B4R0.2 COCCO M102855 [2,0,0,0,0,0|1,0,1]=4 1061 B4R0.2 COCCO M102856 [2,0,0,0,0,0|1,0,1]=4 1062 B4R0.2 COCCO M102857 [2,0,0,0,0,0|1,0,1]=4 1063 B4R0.2 COCCO M102858 [2,0,0,0,0,0|1,0,1]=4 1064 B4R0.2 COCCO M119725 [2,0,0,0,0,0|1,0,1]=4 1065 B4R0.2 CSCC=C A101060 [2,0,0,0,0,0|2,0,0]=4 1066 B4R0.2 CSCCO M138946 [2,0,0,0,0,0|1,0,1]=4 1067 B6R0.1 CC#CC(=O)OC M158860 [1,1,0,0,0,0|0,0,2]=4 1068 B6R0.1 CC=CC(=O)OC M109486 [1,1,0,0,0,0|0,0,2]=4 1069 B6R0.1 CCC(=O)OCC E103457 [1,1,0,0,0,0|2,0,0]=4 1070 B6R0.1 CCC(=O)OCC E103458 [1,1,0,0,0,0|2,0,0]=4 1071 B6R0.1 CCC(=O)OCC E103459 [1,1,0,0,0,0|2,0,0]=4 1072 B6R0.1 CCC(=O)OCC E103460 [1,1,0,0,0,0|2,0,0]=4 1073 B6R0.1 CCC(=O)OCC E278958 [1,1,0,0,0,0|2,0,0]=4 1074 B6R0.1 CCC(=O)SCC S133123 [1,1,0,0,0,0|2,0,0]=4 1075 B6R0.1 CCC=C(C)C=O M102187 [1,1,0,0,0,0|1,0,1]=4 1076 B6R0.1 CCCC(=O)CC H106710 [1,1,0,0,0,0|1,0,0]=3 1077 B6R0.1 CCCC(=O)NN B183968 [1,1,0,0,0,0|1,0,0]=3 1078 B6R0.1 CCCC(=O)OC M100038 [1,1,0,0,0,0|0,0,0]=2 1079 B6R0.1 CCCC(=O)OC M100039 [1,1,0,0,0,0|0,0,0]=2 1080 B6R0.1 CCCC(=O)OC M100040 [1,1,0,0,0,0|0,0,0]=2 1081 B6R0.1 CCCC(=O)SC M102997 [1,1,0,0,0,0|0,1,0]=3 1082 B6R0.1 CCCC(C#C)O H101580 [1,1,0,0,0,0|1,0,1]=4 1083 B6R0.1 CCCC(C)C=O M158691 [1,1,0,0,0,0|1,0,1]=4 1084 B6R0.1 CCCC(C)CO M113625 [1,1,0,0,0,0|1,0,1]=4 1085 B6R0.1 CCCC(C=C)O H157268 [1,1,0,0,0,0|1,0,1]=4 1086 B6R0.1 CCCC(CC)O H133955 [1,1,0,0,0,0|1,0,1]=4 1087 B6R0.1 CCCC(CO)N D333561 [1,1,0,0,0,0|1,0,1]=4 1088 B6R0.1 CCCC(CO)N I168777 [1,1,0,0,0,0|1,0,1]=4 1089 B6R0.1 CCCC(CO)O P108068 [1,1,0,0,0,0|0,0,2]=4 1090 B6R0.1 CCNC(=O)C=C N136947 [1,1,0,0,0,0|2,0,0]=4 1091 B6R0.1 CCOC(=NO)C E124202 [1,1,0,0,0,0|2,0,0]=4 1092 B6R0.1 CCOC(=O)C#C E107738 [1,1,0,0,0,0|2,0,0]=4 1093 B6R0.1 CCOC(=O)C#C E357742 [1,1,0,0,0,0|2,0,0]=4 1094 B6R0.1 CCOC(=O)C#N E106582 [1,1,0,0,0,0|2,0,0]=4 1095 B6R0.1 CCOC(=O)C#N E298724 [1,1,0,0,0,0|2,0,0]=4 1096 B6R0.1 CCOC(=O)C=C E112943 [1,1,0,0,0,0|2,0,0]=4 1097 B6R0.1 CCOC(=O)C=C E112944 [1,1,0,0,0,0|2,0,0]=4 1098 B6R0.1 CCOC(=O)C=C E112945 [1,1,0,0,0,0|2,0,0]=4 1099 B6R0.1 CCOC(=O)C=C E465763 [1,1,0,0,0,0|2,0,0]=4 1100 B6R0.1 CCOC(=O)C=O E106246 [1,1,0,0,0,0|1,0,1]=4 1101 B6R0.1 CCOC(=O)CBr E106090 [1,1,0,0,0,0|2,0,0]=4 1102 B6R0.1 CCOC(=O)CCl E105166 [1,1,0,0,0,0|2,0,0]=4 1103 B6R0.1 CCOC(=O)CCl E105167 [1,1,0,0,0,0|2,0,0]=4 1104 B6R0.1 CCOC(=O)CF E107563 [1,1,0,0,0,0|2,0,0]=4 1105 B6R0.1 CCOC(=O)CN G105477 [1,1,0,0,0,0|2,0,0]=4 1106 B6R0.1 CCOC(=O)CO E101730 [1,1,0,0,0,0|1,0,0]=3 1107 B6R0.1 CCOC(=O)CS E109439 [1,1,0,0,0,0|1,1,0]=4 1108 B6R0.1 CCOC(=O)NN E133700 [1,1,0,0,0,0|2,0,0]=4 1109 B6R0.1 CCOC(=O)OC E110111 [1,1,0,0,0,0|1,0,0]=3 1110 B6R0.1 CCOC(=O)OC E433135 [1,1,0,0,0,0|1,0,0]=3 1111 B6R0.1 COC(=O)CC#N M110112 [1,1,0,0,0,0|1,0,1]=4 1112 B6R0.1 COC(=O)CC=C M341924 [1,1,0,0,0,0|0,0,2]=4 1113 B6R0.1 COC(=O)CCBr M158830 [1,1,0,0,0,0|1,0,0]=3 1114 B6R0.1 COC(=O)CCN A104532 [1,1,0,0,0,0|1,0,0]=3 1115 B6R0.1 COC(=O)CCO D304149 [1,1,0,0,0,0|1,0,0]=3 1116 B6R0.1 COC(=O)CCS M107600 [1,1,0,0,0,0|1,0,0]=3 1117 B6R0.1 COC(=O)CSC M120419 [1,1,0,0,0,0|1,0,0]=3 1118 B6R0.1 COC(=O)C[N+]#[C-] M157837 [1,1,0,0,0,0|1,0,1]=4 1119 B6R0.1 COC(=O)OCCl C347908 [1,1,0,0,0,0|2,0,0]=4 1120 B6R0.1 COCC(=O)OC M106398 [1,1,0,0,0,0|1,0,0]=3 1121 B6R0.2 B(CC(C)C)(O)O M120307 [1,1,0,0,0,0|1,0,1]=4 1122 B6R0.2 B(CC(C)C)(O)O M299536 [1,1,0,0,0,0|1,0,1]=4 1123 B6R0.2 C(C(=O)N)C(=O)O M168857 [1,1,0,0,0,0|1,0,1]=4 1124 B6R0.2 C(C(=O)O)C(=O)O M103513 [1,1,0,0,0,0|1,0,1]=4 1125 B6R0.2 C(C(=O)O)C(=O)O M103514 [1,1,0,0,0,0|1,0,1]=4 1126 B6R0.2 C(C(=O)O)C(=O)O M305754 [1,1,0,0,0,0|1,0,1]=4 1127 B6R0.2 C(C(=O)O)C(=O)O M421547 [1,1,0,0,0,0|1,0,1]=4 1128 B6R0.2 CC(=CC(=O)O)C D102028 [1,1,0,0,0,0|0,0,2]=4 1129 B6R0.2 CC(=O)CC(=O)C A110366 [1,1,0,0,0,0|1,0,1]=4 1130 B6R0.2 CC(=O)CC(=O)C A110367 [1,1,0,0,0,0|1,0,1]=4 1131 B6R0.2 CC(=O)CC(=O)C A110370 [1,1,0,0,0,0|1,0,1]=4 1132 B6R0.2 CC(=O)CC(=O)N A194123 [1,1,0,0,0,0|1,0,1]=4 1133 B6R0.2 CC(=O)CC(=O)[O-] L102932 [1,1,0,0,0,0|0,0,2]=4 1134 B6R0.2 CC(=O)CC(=O)[O-] L490061 [1,1,0,0,0,0|0,0,2]=4 1135 B6R0.2 CC(=O)CN(C)C D167514 [1,1,0,0,0,0|2,0,0]=4 1136 B6R0.2 CC(C)CC(=O)C M108736 [1,1,0,0,0,0|1,0,0]=3 1137 B6R0.2 CC(C)CC(=O)C M108737 [1,1,0,0,0,0|1,0,0]=3 1138 B6R0.2 CC(C)CC(=O)C M108738 [1,1,0,0,0,0|1,0,0]=3 1139 B6R0.2 CC(C)CC(=O)C M108740 [1,1,0,0,0,0|1,0,0]=3 1140 B6R0.2 CC(C)CC(=O)C M108741 [1,1,0,0,0,0|1,0,0]=3 1141 B6R0.2 CC(C)CC(=O)C M492092 [1,1,0,0,0,0|1,0,0]=3 1142 B6R0.2 CC(C)CC(=O)Cl I157679 [1,1,0,0,0,0|1,0,0]=3 1143 B6R0.2 CC(C)CC(=O)O I108280 [1,1,0,0,0,0|0,0,0]=2 1144 B6R0.2 CC(C)CC(=O)O I108281 [1,1,0,0,0,0|0,0,0]=2 1145 B6R0.2 CC(C)CC(=O)O I424338 [1,1,0,0,0,0|0,0,0]=2 1146 B6R0.2 CC(C)CC(=O)O I432771 [1,1,0,0,0,0|0,0,0]=2 1147 B6R0.2 CC(C)CC(C)O M104491 [1,1,0,0,0,0|1,0,1]=4 1148 B6R0.2 CC(C)NC(=O)C N586389 [1,1,0,0,0,0|2,0,0]=4 1149 B6R0.2 CC(C)OC(=O)C I103453 [1,1,0,0,0,0|2,0,0]=4 1150 B6R0.2 CC(C)OC(=O)C I103454 [1,1,0,0,0,0|2,0,0]=4 1151 B6R0.2 CC(C)OC(=O)C I103455 [1,1,0,0,0,0|2,0,0]=4 1152 B6R0.2 CC(C)OC(=O)N I157610 [1,1,0,0,0,0|2,0,0]=4 1153 B6R0.2 CC(CC(=O)O)Br B169132 [1,1,0,0,0,0|0,0,0]=2 1154 B6R0.2 CC(CC(=O)O)Cl C153466 [1,1,0,0,0,0|0,0,0]=2 1155 B6R0.2 CC(CC(=O)O)N A100948 [1,1,0,0,0,0|0,0,0]=2 1156 B6R0.2 CC(CC(=O)O)N H117041 [1,1,0,0,0,0|0,0,0]=2 1157 B6R0.2 CC(CC(=O)O)N R184127 [1,1,0,0,0,0|0,0,0]=2 1158 B6R0.2 CC(CC(=O)O)N S193074 [1,1,0,0,0,0|0,0,0]=2 1159 B6R0.2 CC(CC(=O)O)O P347707 [1,1,0,0,0,0|0,0,0]=2 1160 B6R0.2 CC(CC(=O)O)O R304188 [1,1,0,0,0,0|0,0,0]=2 1161 B6R0.2 CC(CC(=O)O)O R425172 [1,1,0,0,0,0|0,0,0]=2 1162 B6R0.2 CC(CC(=O)O)O S161108 [1,1,0,0,0,0|0,0,0]=2 1163 B6R0.2 CC(CC(=O)O)O S194215 [1,1,0,0,0,0|0,0,0]=2 1164 B6R0.2 CC(CC(=O)[O-])O B301134 [1,1,0,0,0,0|0,0,1]=3 1165 B6R0.2 CC(CC(=O)[O-])O H121822 [1,1,0,0,0,0|0,0,1]=3 1166 B6R0.2 CC(CC(=O)[O-])O X131756 [1,1,0,0,0,0|0,0,1]=3 1167 B6R0.2 CC(CC(C)O)O R160958 [1,1,0,0,0,0|1,0,1]=4 1168 B6R0.2 CC(CC(C)O)O S161001 [1,1,0,0,0,0|1,0,1]=4 1169 B6R0.2 CC(OC(=O)C)Br B303662 [1,1,0,0,0,0|2,0,0]=4 1170 B6R0.2 CC(OC(=O)Cl)Cl C100655 [1,1,0,0,0,0|2,0,0]=4 1171 B6R0.2 CN(C)CC(=O)O D115675 [1,1,0,0,0,0|1,0,0]=3 1172 B6R0.2 CN(C)CC(=O)O N159831 [1,1,0,0,0,0|1,0,0]=3 1173 B6R0.2 CN(C)CC(=O)O N420632 [1,1,0,0,0,0|1,0,0]=3 1174 B6R0.4 B(CCCC)(O)O B101013 [1,1,0,0,0,0|1,0,1]=4 1175 B6R0.4 C#CCCC(=O)O P133515 [1,1,0,0,0,0|0,0,1]=3 1176 B6R0.4 C(C(=O)O)N=[N+]=[N-] A168121 [1,1,0,0,0,0|2,0,0]=4 1177 B6R0.4 C(C(=O)O)NC=O N159822 [1,1,0,0,0,0|1,0,1]=4 1178 B6R0.4 C(C=CC(=O)O)Br B152770 [1,1,0,0,0,0|0,0,2]=4 1179 B6R0.4 C(C=CC(=O)O)O T341890 [1,1,0,0,0,0|0,0,2]=4 1180 B6R0.4 C(CC(=O)Cl)CBr B102197 [1,1,0,0,0,0|1,0,0]=3 1181 B6R0.4 C(CC(=O)Cl)CCl C109449 [1,1,0,0,0,0|1,0,0]=3 1182 B6R0.4 C(CC(=O)N)CCl C168978 [1,1,0,0,0,0|1,0,0]=3 1183 B6R0.4 C(CC(=O)O)C#N C191241 [1,1,0,0,0,0|0,0,1]=3 1184 B6R0.4 C(CC(=O)O)CBr B106907 [1,1,0,0,0,0|0,0,0]=2 1185 B6R0.4 C(CC(=O)O)CCl C134513 [1,1,0,0,0,0|0,0,0]=2 1186 B6R0.4 C(CC(=O)O)CN A104200 [1,1,0,0,0,0|0,0,0]=2 1187 B6R0.4 C(CC(=O)O)CN A293557 [1,1,0,0,0,0|0,0,0]=2 1188 B6R0.4 C(CC(=O)O)CN A424756 [1,1,0,0,0,0|0,0,0]=2 1189 B6R0.4 C(CC(=O)O)CN A468499 [1,1,0,0,0,0|0,0,0]=2 1190 B6R0.4 C(CC(=O)O)CN A472038 [1,1,0,0,0,0|0,0,0]=2 1191 B6R0.4 C(CC(=O)O)CN G276591 [1,1,0,0,0,0|0,0,0]=2 1192 B6R0.4 C(CCl)NC(=O)N C153501 [1,1,0,0,0,0|2,0,0]=4 1193 B6R0.4 C(CCl)OC(=O)Cl C136442 [1,1,0,0,0,0|2,0,0]=4 1194 B6R0.4 C(CN)C[P+](=O)O A275461 [1,1,0,0,0,0|1,0,0]=3 1195 B6R0.4 C(CO)NC(=O)N H136122 [1,1,0,0,0,0|2,0,0]=4 1196 B6R0.4 C(C[N+](=O)[O-])CO N164462 [1,1,0,0,0,0|1,0,1]=4 1197 B6R0.4 C=CCCC(=O)Cl P278805 [1,1,0,0,0,0|1,0,1]=4 1198 B6R0.4 C=CCCC(=O)O P160582 [1,1,0,0,0,0|0,0,1]=3 1199 B6R0.4 CC(=O)CCC=C H113634 [1,1,0,0,0,0|1,0,1]=4 1200 B6R0.4 CC(=O)CCCBr B345087 [1,1,0,0,0,0|1,0,0]=3 1201 B6R0.4 CC(=O)CCCCl C108070 [1,1,0,0,0,0|1,0,0]=3 1202 B6R0.4 CC(=O)CCSC M135087 [1,1,0,0,0,0|1,0,0]=3 1203 B6R0.4 CC(=O)NCCN A117219 [1,1,0,0,0,0|2,0,0]=4 1204 B6R0.4 CC(=O)NCCO A112970 [1,1,0,0,0,0|2,0,0]=4 1205 B6R0.4 CC(=O)NCCO A112971 [1,1,0,0,0,0|2,0,0]=4 1206 B6R0.4 CC(=O)NCCS N347842 [1,1,0,0,0,0|2,0,0]=4 1207 B6R0.4 CC(=O)OCCBr B102635 [1,1,0,0,0,0|2,0,0]=4 1208 B6R0.4 CC(=O)OCCCl A140396 [1,1,0,0,0,0|2,0,0]=4 1209 B6R0.4 CC(=O)OCCN A588049 [1,1,0,0,0,0|2,0,0]=4 1210 B6R0.4 CC(=O)OCCO H156959 [1,1,0,0,0,0|2,0,0]=4 1211 B6R0.4 CC(=O)SCCN T340735 [1,1,0,0,0,0|2,0,0]=4 1212 B6R0.4 CC(CCCO)O P171240 [1,1,0,0,0,0|1,0,1]=4 1213 B6R0.4 CC=CCC(=O)O P165142 [1,1,0,0,0,0|0,0,1]=3 1214 B6R0.4 CCC#CC(=O)O P137286 [1,1,0,0,0,0|0,0,1]=3 1215 B6R0.4 CCC=CC(=O)O T162309 [1,1,0,0,0,0|0,0,1]=3 1216 B6R0.4 CCCCC(=N)N D305243 [1,1,0,0,0,0|2,0,0]=4 1217 B6R0.4 CCCCC(=O)Br V162931 [1,1,0,0,0,0|1,0,0]=3 1218 B6R0.4 CCCCC(=O)C H105743 [1,1,0,0,0,0|1,0,0]=3 1219 B6R0.4 CCCCC(=O)C H105744 [1,1,0,0,0,0|1,0,0]=3 1220 B6R0.4 CCCCC(=O)C H111491 [1,1,0,0,0,0|1,0,0]=3 1221 B6R0.4 CCCCC(=O)C H141140 [1,1,0,0,0,0|1,0,0]=3 1222 B6R0.4 CCCCC(=O)Cl V107241 [1,1,0,0,0,0|1,0,0]=3 1223 B6R0.4 CCCCC(=O)N V162967 [1,1,0,0,0,0|1,0,0]=3 1224 B6R0.4 CCCCC(=O)O V108269 [1,1,0,0,0,0|0,0,0]=2 1225 B6R0.4 CCCCC(=O)O V108270 [1,1,0,0,0,0|0,0,0]=2 1226 B6R0.4 CCCCC(=O)O V108271 [1,1,0,0,0,0|0,0,0]=2 1227 B6R0.4 CCCCC(=O)O V108272 [1,1,0,0,0,0|0,0,0]=2 1228 B6R0.4 CCCCC(=O)O V302252 [1,1,0,0,0,0|0,0,0]=2 1229 B6R0.4 CCCCC(=O)[O-] S194180 [1,1,0,0,0,0|0,0,1]=3 1230 B6R0.4 CCCCC(C)O H105565 [1,1,0,0,0,0|1,0,1]=4 1231 B6R0.4 CCCCC(C)O I170762 [1,1,0,0,0,0|1,0,1]=4 1232 B6R0.4 CCCCC(C)O R588494 [1,1,0,0,0,0|1,0,1]=4 1233 B6R0.4 CCCC[N+](=O)[O-] N300420 [1,1,0,0,0,0|1,0,1]=4 1234 B6R0.4 CCCC[Sn](=O)O M107696 [1,1,0,0,0,0|1,0,0]=3 1235 B6R0.4 CCCNC(=O)N P589707 [1,1,0,0,0,0|1,0,0]=3 1236 B6R0.4 CCCNC(=S)N P356262 [1,1,0,0,0,0|1,1,0]=4 1237 B6R0.4 CCCOC(=O)C P103882 [1,1,0,0,0,0|1,0,0]=3 1238 B6R0.4 CCCOC(=O)C P103883 [1,1,0,0,0,0|1,0,0]=3 1239 B6R0.4 CCCOC(=O)N P194271 [1,1,0,0,0,0|1,0,0]=3 1240 B6R0.4 CCCSC(=O)C S161333 [1,1,0,0,0,0|1,0,0]=3 1241 B6R0.4 CCNCC(=O)O N159193 [1,1,0,0,0,0|0,0,0]=2 1242 B6R0.4 CCOCC(=O)Cl E293992 [1,1,0,0,0,0|1,0,0]=3 1243 B6R0.4 CCOCC(=O)O E156174 [1,1,0,0,0,0|0,0,0]=2 1244 B6R0.4 CCOCC(C)O E110143 [1,1,0,0,0,0|1,0,1]=4 1245 B6R0.4 CCSCC(=O)O E300419 [1,1,0,0,0,0|0,0,0]=2 1246 B6R0.4 CNCCC(=O)O M183299 [1,1,0,0,0,0|0,0,0]=2 1247 B6R0.4 COCCC(=O)O M169065 [1,1,0,0,0,0|0,0,0]=2 1248 B6R0.4 CSCCC(=O)Cl M158416 [1,1,0,0,0,0|1,0,0]=3 1249 B6R0.4 CSCCC(=O)O M158072 [1,1,0,0,0,0|0,0,0]=2 1250 B6R0.5 C(CCl)P(=O)(O)O E113521 [1,1,0,0,0,0|2,0,0]=4 1251 B6R0.5 C(CP(=O)(O)O)N A168405 [1,1,0,0,0,0|2,0,0]=4 1252 B6R0.5 C(CS(=O)(=O)O)N T103829 [1,1,0,0,0,0|2,0,0]=4 1253 B6R0.5 C(CS(=O)(=O)O)N T103831 [1,1,0,0,0,0|2,0,0]=4 1254 B6R0.5 C(CS(=O)(=O)O)N T420524 [1,1,0,0,0,0|2,0,0]=4 1255 B6R0.5 C(CS(=O)(=O)O)N T474176 [1,1,0,0,0,0|2,0,0]=4 1256 B6R0.5 C(CS(=O)(=O)O)O H113068 [1,1,0,0,0,0|2,0,0]=4 1257 B6R0.5 C(CS(=O)(=O)O)S S304898 [1,1,0,0,0,0|2,0,0]=4 1258 B6R0.5 CCCS(=O)(=O)Cl P137934 [1,1,0,0,0,0|1,0,1]=4 1259 B6R0.5 CCCS(=O)(=O)O P477137 [1,1,0,0,0,0|1,0,0]=3 1260 B6R0.5 CCCS(=O)(=O)[O-] S120540 [1,1,0,0,0,0|1,0,1]=4 1261 B6R0.5 CCCS(=O)(=O)[O-] S161104 [1,1,0,0,0,0|1,0,1]=4 1262 B6R0.5 CCCS(=O)(=O)[O-] S432583 [1,1,0,0,0,0|1,0,1]=4 1263 B6R0.8 CC(C)(CO)C=O H304097 [1,1,0,0,0,0|1,0,0]=3 1264 B6R0.8 CC(C)(CO)CBr B301654 [1,1,0,0,0,0|1,0,1]=4 1265 B6R0.8 CC(C)(CO)CCl C113524 [1,1,0,0,0,0|1,0,1]=4 1266 B6R0.8 CC(C)(CO)CO N103689 [1,1,0,0,0,0|1,0,1]=4 1267 B6R0.8 CC(C)(CO)CO N306016 [1,1,0,0,0,0|1,0,1]=4 1268 B6R0.8 CC(C)(CO)NC M192487 [1,1,0,0,0,0|1,0,1]=4 1269 B6R0.8 CC(C)(CO)OC M588252 [1,1,0,0,0,0|1,0,1]=4 1270 B6R0.8 CC(CO)(CO)N A106026 [1,1,0,0,0,0|1,0,1]=4 1271 B6R0.8 CCC(C)(C#C)N M165842 [1,1,0,0,0,0|1,0,1]=4 1272 B6R0.8 CCC(C)(C#C)O M106691 [1,1,0,0,0,0|1,0,1]=4 1273 B6R0.8 CCC(C)(C)OC T105930 [1,1,0,0,0,0|2,0,0]=4 1274 B6R0.8 CCC(C)(C)OC T105931 [1,1,0,0,0,0|2,0,0]=4 1275 B6R0.8 CCC(C)(C)OC T485859 [1,1,0,0,0,0|2,0,0]=4 1276 B6R0.8 CCC(C)(CC)Cl C334524 [1,1,0,0,0,0|1,0,1]=4 1277 B6R0.8 CCC(C)(CC)O M102200 [1,1,0,0,0,0|1,0,1]=4 1278 B6R0.9 C(C(CO)CO)O H170489 [1,1,0,0,0,0|1,0,1]=4 1279 B6R0.9 CCC(=CC)CC E156180 [1,1,0,0,0,0|1,0,1]=4 1280 B6R0.9 CCC(CC)C=O E156502 [1,1,0,0,0,0|0,0,0]=2 1281 B6R0.9 CCC(CC)CBr B152449 [1,1,0,0,0,0|1,0,1]=4 1282 B6R0.9 CCC(CC)CC E156241 [1,1,0,0,0,0|1,0,1]=4 1283 B6R0.9 CCC(CC)CCl C467301 [1,1,0,0,0,0|1,0,1]=4 1284 B6R0.9 CCC(CC)CO E109374 [1,1,0,0,0,0|0,0,1]=3 1285 B6R0.9 CCC(CO)OC M158746 [1,1,0,0,0,0|0,0,1]=3 1286 B6R0.9 CCC(OC)OC P160797 [1,1,0,0,0,0|2,0,0]=4 1287 B6R0.9 CCN(CC)C=O D102964 [1,1,0,0,0,0|1,0,0]=3 1288 B6R0.9 CCN(CC)N=O N109570 [1,1,0,0,0,0|2,0,0]=4 1289 B6R0.9 CCN(CC)N=O N109571 [1,1,0,0,0,0|2,0,0]=4 1290 B6R0.9 CCN(CC)N=O N358096 [1,1,0,0,0,0|2,0,0]=4 1291 B6R0.9 CCN(CC)N=O N424700 [1,1,0,0,0,0|2,0,0]=4 1292 B6R0.9 COC(C=C)OC A151049 [1,1,0,0,0,0|2,0,0]=4 1293 B6R0.9 COC(C=O)OC D170733 [1,1,0,0,0,0|1,0,0]=3 1294 B6R0.9 COC(CO)OC G136545 [1,1,0,0,0,0|1,0,1]=4 1295 B6R0.7 C(=O)(C(Br)(Br)Br)O T162118 [1,1,0,0,0,0|2,0,0]=4 1296 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291704 [1,1,0,0,0,0|2,0,0]=4 1297 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291705 [1,1,0,0,0,0|2,0,0]=4 1298 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291706 [1,1,0,0,0,0|2,0,0]=4 1299 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291707 [1,1,0,0,0,0|2,0,0]=4 1300 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291708 [1,1,0,0,0,0|2,0,0]=4 1301 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291709 [1,1,0,0,0,0|2,0,0]=4 1302 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291711 [1,1,0,0,0,0|2,0,0]=4 1303 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291716 [1,1,0,0,0,0|2,0,0]=4 1304 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291717 [1,1,0,0,0,0|2,0,0]=4 1305 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O A291718 [1,1,0,0,0,0|2,0,0]=4 1306 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O T104257 [1,1,0,0,0,0|2,0,0]=4 1307 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O T104261 [1,1,0,0,0,0|2,0,0]=4 1308 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O T433650 [1,1,0,0,0,0|2,0,0]=4 1309 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O T433651 [1,1,0,0,0,0|2,0,0]=4 1310 B6R0.7 C(=O)(C(Cl)(Cl)Cl)O T433652 [1,1,0,0,0,0|2,0,0]=4 1311 B6R0.7 C(=O)(C(F)(F)Cl)O C102106 [1,1,0,0,0,0|2,0,0]=4 1312 B6R0.7 C(=O)(C(F)(F)F)O A485236 [1,1,0,0,0,0|2,0,0]=4 1313 B6R0.7 C(=O)(C(F)(F)F)O B433654 [1,1,0,0,0,0|2,0,0]=4 1314 B6R0.7 C(=O)(C(F)(F)F)O P303764 [1,1,0,0,0,0|2,0,0]=4 1315 B6R0.7 C(=O)(C(F)(F)F)O R118543 [1,1,0,0,0,0|2,0,0]=4 1316 B6R0.7 C(=O)(C(F)(F)F)O T103291 [1,1,0,0,0,0|2,0,0]=4 1317 B6R0.7 C(=O)(C(F)(F)F)O T103292 [1,1,0,0,0,0|2,0,0]=4 1318 B6R0.7 C(=O)(C(F)(F)F)O T103293 [1,1,0,0,0,0|2,0,0]=4 1319 B6R0.7 C(=O)(C(F)(F)F)O T103294 [1,1,0,0,0,0|2,0,0]=4 1320 B6R0.7 C(=O)(C(F)(F)F)O T103295 [1,1,0,0,0,0|2,0,0]=4 1321 B6R0.7 C(=O)(C(F)(F)F)O T103296 [1,1,0,0,0,0|2,0,0]=4 1322 B6R0.7 C(=O)(C(F)(F)F)O T109782 [1,1,0,0,0,0|2,0,0]=4 1323 B6R0.7 C(=O)(C(F)(F)F)O T109783 [1,1,0,0,0,0|2,0,0]=4 1324 B6R0.7 C(=O)(C(F)(F)F)O T281759 [1,1,0,0,0,0|2,0,0]=4 1325 B6R0.7 C(=O)(C(F)(F)F)O T433657 [1,1,0,0,0,0|2,0,0]=4 1326 B6R0.7 C(=O)(C(F)(F)F)O T491258 [1,1,0,0,0,0|2,0,0]=4 1327 B6R0.7 CC(=C)C(C)(C)C T162384 [1,1,0,0,0,0|2,0,0]=4 1328 B6R0.7 CC(=O)C(C)(C)Br B151949 [1,1,0,0,0,0|1,0,0]=3 1329 B6R0.7 CC(=O)C(C)(C)C P186447 [1,1,0,0,0,0|1,0,0]=3 1330 B6R0.7 CC(=O)C(C)(C)O H138057 [1,1,0,0,0,0|1,0,0]=3 1331 B6R0.7 CC(C(=O)O)(Cl)Cl D114722 [1,1,0,0,0,0|1,0,0]=3 1332 B6R0.7 CC(C(=O)O)(Cl)Cl D140875 [1,1,0,0,0,0|1,0,0]=3 1333 B6R0.7 CC(C(=O)O)(F)F W135486 [1,1,0,0,0,0|1,0,0]=3 1334 B6R0.7 CC(C(=O)[O-])(Cl)Cl S161405 [1,1,0,0,0,0|1,0,1]=4 1335 B6R0.7 CC(C(=O)[O-])(F)F S578784 [1,1,0,0,0,0|1,0,1]=4 1336 B6R0.7 CC(C)(C(=O)Br)Br B106971 [1,1,0,0,0,0|1,0,0]=3 1337 B6R0.7 CC(C)(C(=O)N)Br B152951 [1,1,0,0,0,0|1,0,0]=3 1338 B6R0.7 CC(C)(C(=O)N)O H156960 [1,1,0,0,0,0|1,0,0]=3 1339 B6R0.7 CC(C)(C(=O)O)Br B106968 [1,1,0,0,0,0|0,0,0]=2 1340 B6R0.7 CC(C)(C(=O)O)N A117156 [1,1,0,0,0,0|0,0,0]=2 1341 B6R0.7 CC(C)(C(=O)O)O H113439 [1,1,0,0,0,0|0,0,0]=2 1342 B6R0.7 CC(C)(C(=O)O)O H474834 [1,1,0,0,0,0|0,0,0]=2 1343 B6R0.7 CC(C)(C)C(=N)N P160326 [1,1,0,0,0,0|2,0,0]=4 1344 B6R0.7 CC(C)(C)C(=O)N P160454 [1,1,0,0,0,0|1,0,0]=3 1345 B6R0.7 CC(C)(C)C(=O)O P101329 [1,1,0,0,0,0|0,0,0]=2 1346 B6R0.7 CC(C)(C)C(=O)[O-] C153540 [1,1,0,0,0,0|0,0,1]=3 1347 B6R0.7 CC(C)(C)C(=O)[O-] P299607 [1,1,0,0,0,0|0,0,1]=3 1348 B6R0.7 CC(C)(C)C(=O)[O-] S160973 [1,1,0,0,0,0|0,0,1]=3 1349 B6R0.7 CC(C)(C)C(=O)[O-] S302271 [1,1,0,0,0,0|0,0,1]=3 1350 B6R0.7 CC(C)(C)C(=O)[O-] Z587448 [1,1,0,0,0,0|0,0,1]=3 1351 B6R0.7 CC(C)(C)C(=S)N D589723 [1,1,0,0,0,0|1,1,0]=4 1352 B6R0.7 CC(C)(C)S(=O)Cl T102339 [1,1,0,0,0,0|2,0,0]=4 1353 B6R0.7 CC(C)(C)S(=O)N M105667 [1,1,0,0,0,0|2,0,0]=4 1354 B6R0.7 CC(C)(C)S(=O)N M113209 [1,1,0,0,0,0|2,0,0]=4 1355 B6R0.7 CC(C)(C)S(=O)N T161651 [1,1,0,0,0,0|2,0,0]=4 1356 B6R0.7 CC(C)(C)[N+](=O)[O-] M157780 [1,1,0,0,0,0|1,0,1]=4 1357 B6R0.7 CC(C)C(C)(C)O D472523 [1,1,0,0,0,0|1,0,1]=4 1358 B6R0.7 CC(C)S(=O)(=O)Cl I157703 [1,1,0,0,0,0|1,0,1]=4 1359 B8R0.2 CC(C(C(=O)O)N)OC M105982 [0,1,0,0,0,1|1,0,0]=3 1360 B8R0.2 CCC(C)C(=O)C(=O)O M158380 [0,1,0,0,0,1|0,0,0]=2 1361 B8R0.2 CCC(C)C(=O)C(=O)[O-] C154025 [0,1,0,0,0,1|0,0,1]=3 1362 B8R0.2 CCC(C)C(C(=O)N)N I110996 [0,1,0,0,0,1|1,0,0]=3 1363 B8R0.2 CCC(C)C(C(=O)O)N D465658 [0,1,0,0,0,1|0,0,0]=2 1364 B8R0.2 CCC(C)C(C(=O)O)N I103488 [0,1,0,0,0,1|0,0,0]=2 1365 B8R0.2 CCC(C)C(C(=O)O)N I105431 [0,1,0,0,0,1|0,0,0]=2 1366 B8R0.2 CCC(C)C(C(=O)O)N I113733 [0,1,0,0,0,1|0,0,0]=2 1367 B8R0.2 CCC(C)C(C(=O)O)N I113995 [0,1,0,0,0,1|0,0,0]=2 1368 B8R0.2 CCC(C)C(C(=O)O)N I115775 [0,1,0,0,0,1|0,0,0]=2 1369 B8R0.2 CCC(C)C(C(=O)O)N I117745 [0,1,0,0,0,1|0,0,0]=2 1370 B8R0.2 CCC(C)C(C(=O)O)N L425728 [0,1,0,0,0,1|0,0,0]=2 1371 B8R0.2 CCC(C)C(C(=O)O)O H351180 [0,1,0,0,0,1|0,0,0]=2 1372 B8R0.5 C#CCC(CC(=O)O)N I169630 [0,1,0,0,0,1|1,0,1]=4 1373 B8R0.5 CC(COC)OC(=O)C P106790 [0,1,0,0,0,1|1,0,0]=3 1374 B8R0.5 CC(COC)OC(=O)C P299435 [0,1,0,0,0,1|1,0,0]=3 1375 B8R0.5 CCCC(C)CC(=C)C D155264 [0,1,0,0,0,1|2,0,0]=4 1376 B8R0.5 CCOC(=O)CC(=O)O M158864 [0,1,0,0,0,1|1,0,1]=4 1377 B8R0.16 CC(=O)CC(OC)OC D100739 [0,1,0,0,0,1|2,0,0]=4 1378 B8R0.16 CC(=O)CC(OC)OC D498461 [0,1,0,0,0,1|2,0,0]=4 1379 B8R0.16 CCN(CC)CC(=O)C D167701 [0,1,0,0,0,1|2,0,0]=4 1380 B8R0.16 CCN(CC)CC(=O)[O-] N159199 [0,1,0,0,0,1|1,0,1]=4 1381 B8R0.19 CC(=CC(=O)OC)NC M167026 [0,1,0,0,0,1|1,0,1]=4 1382 B8R0.19 CC(=CC(=O)OC)OC E170426 [0,1,0,0,0,1|1,0,1]=4 1383 B8R0.19 CCC(=O)CC(=O)OC M109572 [0,1,0,0,0,1|1,0,1]=4 1384 B8R0.19 CCC(C)CC(=O)CC M158857 [0,1,0,0,0,1|1,0,0]=3 1385 B8R0.19 CCC(CC(=O)OC)O M465384 [0,1,0,0,0,1|1,0,0]=3 1386 B8R0.23 CC(C(=O)C)OC(=O)C A102527 [0,1,0,0,0,1|1,0,1]=4 1387 B8R0.23 CC(C(CC(=O)O)N)O H352839 [0,1,0,0,0,1|1,0,0]=3 1388 B8R0.23 CC(C)C(CC(=O)O)N L102509 [0,1,0,0,0,1|1,0,0]=3 1389 B8R0.23 CC(C)C(CC(=O)O)N L182849 [0,1,0,0,0,1|1,0,0]=3 1390 B8R0.23 CC(C)C(CC(=O)O)N R194939 [0,1,0,0,0,1|1,0,0]=3 1391 B8R0.23 CC(C)C(CC(=O)O)N S193261 [0,1,0,0,0,1|1,0,0]=3 1392 B8R0.23 CC(CC(=O)O)C(=O)C B152315 [0,1,0,0,0,1|0,0,1]=3 1393 B8R0.23 CC(CC(=O)O)C(=O)O M101729 [0,1,0,0,0,1|1,0,1]=4 1394 B8R0.34 CC(=O)CC(C)(C)OC M158819 [0,1,0,0,0,1|2,0,0]=4 1395 B8R0.34 CC(=O)CC(C)(C)SC M102764 [0,1,0,0,0,1|2,0,0]=4 1396 B8R0.34 CCC(C)(CC(=O)O)O H156962 [0,1,0,0,0,1|0,0,0]=2 1397 B8R0.3 CC(COC)C(=O)OC M157985 [0,2,0,0,0,0|0,0,0]=2 1398 B8R0.3 CCC(C(=O)OCC)Br E110204 [0,2,0,0,0,0|1,0,0]=3 1399 B8R0.3 CCC(C(=O)OCC)N E185185 [0,2,0,0,0,0|1,0,0]=3 1400 B8R0.3 CCC(C(=O)OCC)O E156260 [0,2,0,0,0,0|1,0,0]=3 1401 B8R0.3 CCC(C)C(=O)C=CC W136042 [0,2,0,0,0,0|1,0,0]=3 1402 B8R0.3 CCC(C)C(=O)OCC E117676 [0,2,0,0,0,0|0,0,0]=2 1403 B8R0.3 CCCC(=O)C(C)CC M158867 [0,2,0,0,0,0|1,0,0]=3 1404 B8R0.3 CCCC(C(=O)NO)N B300173 [0,2,0,0,0,0|1,0,0]=3 1405 B8R0.3 CCCC(C)C(=O)OC B300583 [0,2,0,0,0,0|0,0,0]=2 1406 B8R0.3 CCOC(=O)C(=CC)C E117529 [0,2,0,0,0,0|0,0,2]=4 1407 B8R0.3 CCOC(=O)C(C)C#N E124214 [0,2,0,0,0,0|1,0,1]=4 1408 B8R0.3 CCOC(=O)C(CBr)Br E102371 [0,2,0,0,0,0|2,0,0]=4 1409 B8R0.3 CCOC(=O)C(CCl)O E357552 [0,2,0,0,0,0|2,0,0]=4 1410 B8R0.3 CCOC(=O)C(CO)N D188981 [0,2,0,0,0,0|2,0,0]=4 1411 B8R0.3 CCOC(=O)C(CO)N S105478 [0,2,0,0,0,0|2,0,0]=4 1412 B8R0.3 CCOC(=O)C(CS)N C100827 [0,2,0,0,0,0|2,0,0]=4 1413 B8R0.3 COC(=O)C(CCBr)Br M588617 [0,2,0,0,0,0|1,0,0]=3 1414 B8R0.8 C(C(C(=O)O)N)N=[N+]=[N-] A463358 [0,2,0,0,0,0|2,0,0]=4 1415 B8R0.8 C(CC(C(=O)O)N)CN L350090 [0,2,0,0,0,0|1,0,0]=3 1416 B8R0.8 C(CC(C(=O)O)N)CN L413185 [0,2,0,0,0,0|1,0,0]=3 1417 B8R0.8 C(CC(C(=O)O)N)CN L423300 [0,2,0,0,0,0|1,0,0]=3 1418 B8R0.8 C(CC(C(=O)O)N)CN L425600 [0,2,0,0,0,0|1,0,0]=3 1419 B8R0.8 C(CC(C(=O)O)N)CN L432617 [0,2,0,0,0,0|1,0,0]=3 1420 B8R0.8 C(CC(C(=O)O)N)CN O101048 [0,2,0,0,0,0|1,0,0]=3 1421 B8R0.8 C(CC(C(=O)O)N)CN O108803 [0,2,0,0,0,0|1,0,0]=3 1422 B8R0.8 C(CC(C(=O)O)N)CN S161189 [0,2,0,0,0,0|1,0,0]=3 1423 B8R0.8 C(CC(C(=O)O)N)CN S161190 [0,2,0,0,0,0|1,0,0]=3 1424 B8R0.8 C(CC(C(=O)O)N)CN S589622 [0,2,0,0,0,0|1,0,0]=3 1425 B8R0.8 CCCCC(C(=O)O)Br B152316 [0,2,0,0,0,0|1,0,0]=3 1426 B8R0.8 CCCCC(C(=O)O)N L485252 [0,2,0,0,0,0|1,0,0]=3 1427 B8R0.8 CCCCC(C(=O)O)N N105991 [0,2,0,0,0,0|1,0,0]=3 1428 B8R0.8 CCCCC(C(=O)O)N N109230 [0,2,0,0,0,0|1,0,0]=3 1429 B8R0.8 CCCCC(C(=O)O)N S136235 [0,2,0,0,0,0|1,0,0]=3 1430 B8R0.8 CCCCC(C(=O)O)O H300379 [0,2,0,0,0,0|1,0,0]=3 1431 B8R0.8 CCCCC(C(=O)O)O H425022 [0,2,0,0,0,0|1,0,0]=3 1432 B8R0.8 CCCCC(C)C(=O)O M158388 [0,2,0,0,0,0|0,0,0]=2 1433 B8R0.8 CCCCC(C)C(=O)O M424064 [0,2,0,0,0,0|0,0,0]=2 1434 B8R0.8 CSCCC(C(=O)N)N S587494 [0,2,0,0,0,0|2,0,0]=4 1435 B8R0.8 CSCCC(C(=O)O)N D423548 [0,2,0,0,0,0|1,0,0]=3 1436 B8R0.8 CSCCC(C(=O)O)N D424961 [0,2,0,0,0,0|1,0,0]=3 1437 B8R0.8 CSCCC(C(=O)O)N L133003 [0,2,0,0,0,0|1,0,0]=3 1438 B8R0.8 CSCCC(C(=O)O)N L425234 [0,2,0,0,0,0|1,0,0]=3 1439 B8R0.8 CSCCC(C(=O)O)N M101130 [0,2,0,0,0,0|1,0,0]=3 1440 B8R0.8 CSCCC(C(=O)O)N M101131 [0,2,0,0,0,0|1,0,0]=3 1441 B8R0.8 CSCCC(C(=O)O)N M104886 [0,2,0,0,0,0|1,0,0]=3 1442 B8R0.8 CSCCC(C(=O)O)N M109223 [0,2,0,0,0,0|1,0,0]=3 1443 B8R0.8 CSCCC(C(=O)O)O H194065 [0,2,0,0,0,0|1,0,0]=3 1444 B8R0.8 CSCCC(C(=O)[O-])O C133719 [0,2,0,0,0,0|1,0,1]=4 1445 B8R0.8 C[Se]CCC(C(=O)O)N L423306 [0,2,0,0,0,0|1,0,0]=3 1446 B8R0.8 C[Se]CCC(C(=O)O)N S130045 [0,2,0,0,0,0|1,0,0]=3 1447 B8R0.8 C[Se]CCC(C(=O)O)N S161192 [0,2,0,0,0,0|1,0,0]=3 1448 B8R0.12 CC(C)(CC=C)C(=O)O W132414 [0,2,0,0,0,0|0,0,1]=3 1449 B8R0.12 CC(CC=C)(C(=O)O)N R465192 [0,2,0,0,0,0|0,0,1]=3 1450 B8R0.12 CCCC(C)(C)C(=O)O D154848 [0,2,0,0,0,0|0,0,0]=2 1451 B8R0.14 CCCC(C)C(C)(C)O D155908 [0,2,0,0,0,0|1,0,1]=4 1452 B8R0.13 CC(C)(C#N)C(=O)OC M186249 [0,2,0,0,0,0|1,0,1]=4 1453 B8R0.13 CC(C)(C=O)C(=O)OC M587124 [0,2,0,0,0,0|1,0,1]=4 1454 B8R0.13 CC(C)(CO)C(=O)OC M138208 [0,2,0,0,0,0|1,0,0]=3 1455 B8R0.20 CCC(=O)N(CC)CC N159275 [0,2,0,0,0,0|2,0,0]=4 1456 B8R0.20 CCN(CC)C(=O)C=C N159039 [0,2,0,0,0,0|2,0,0]=4 1457 B8R0.20 CCN(CC)C(=O)CCl D106259 [0,2,0,0,0,0|2,0,0]=4 1458 B8R0.20 CCN(CC)C(=O)CN A165847 [0,2,0,0,0,0|2,0,0]=4 1459 B8R0.20 CCN(CC)C(=O)CO N341199 [0,2,0,0,0,0|1,0,0]=3 1460 B8R0.20 COC(=O)C(CBr)CBr M158856 [0,2,0,0,0,0|1,0,0]=3 1461 B8R0.20 COC(C(=O)OC)OC M102644 [0,2,0,0,0,0|1,0,0]=3 1462 B8R0.20 COC(C(=O)OC)OC M141487 [0,2,0,0,0,0|1,0,0]=3 1463 B8R0.36 CC(=O)C(C)(OC)OC D122574 [0,2,0,0,0,0|2,0,0]=4 1464 B8R0.36 CC(C(=O)N)(OC)OC D405581 [0,2,0,0,0,0|2,0,0]=4 1465 B8R0.36 CC(CCl)(CCl)C(=O)O D300456 [0,2,0,0,0,0|1,0,0]=3 1466 B8R0.36 CC(CO)(CO)C(=O)O B104539 [0,2,0,0,0,0|1,0,0]=3 1467 B8R0.36 CCC(CC)(C(=O)O)N A183201 [0,2,0,0,0,0|0,0,0]=2 1468 B8R0.36 CCC(CC)(C(=O)O)O E474701 [0,2,0,0,0,0|0,0,0]=2 1469 B8R0.37 CC(C)(C(=O)O)C(=O)O D139051 [0,2,0,0,0,0|1,0,1]=4 1470 B8R0.37 CC(C)C(C)(C(=O)N)N A184403 [0,2,0,0,0,0|1,0,0]=3 1471 B8R0.37 CC(C)C(C)(C(=O)O)N A354426 [0,2,0,0,0,0|0,0,0]=2 1472 B8R0.37 CC(C)C(C)(C(=O)O)N M107879 [0,2,0,0,0,0|0,0,0]=2 1473 B8R0.27 C(C(=O)O)(C(F)(F)F)F T480008 [0,2,0,0,0,0|2,0,0]=4 1474 B8R0.27 C(C(=O)O)(C(F)(F)F)N A132515 [0,2,0,0,0,0|2,0,0]=4 1475 B8R0.27 C(C(=O)O)(C(F)(F)F)O I166760 [0,2,0,0,0,0|2,0,0]=4 1476 B8R0.27 CC(C(=O)O)C(F)(F)F T588950 [0,2,0,0,0,0|1,0,0]=3 1477 B8R0.27 CC(C)(C(C(=O)O)N)F F170342 [0,2,0,0,0,0|1,0,0]=3 1478 B8R0.27 CC(C)(C(C(=O)O)N)S D424522 [0,2,0,0,0,0|1,0,0]=3 1479 B8R0.27 CC(C)(C(C(=O)O)N)S D424523 [0,2,0,0,0,0|1,0,0]=3 1480 B8R0.27 CC(C)(C(C(=O)O)N)S P113830 [0,2,0,0,0,0|1,0,0]=3 1481 B8R0.27 CC(C)(C(C(=O)O)N)S P115952 [0,2,0,0,0,0|1,0,0]=3 1482 B8R0.27 CC(C)(C(C(=O)O)N)S P299173 [0,2,0,0,0,0|1,0,0]=3 1483 B8R0.27 CC(C)(C(C(=O)O)N)S S161218 [0,2,0,0,0,0|1,0,0]=3 1484 B8R0.27 CC(C)(C)C(=O)C(=O)O D154871 [0,2,0,0,0,0|1,0,1]=4 1485 B8R0.27 CC(C)(C)C(C(=O)N)N L304556 [0,2,0,0,0,0|2,0,0]=4 1486 B8R0.27 CC(C)(C)C(C(=O)O)N D115672 [0,2,0,0,0,0|1,0,0]=3 1487 B8R0.27 CC(C)(C)C(C(=O)O)N L102884 [0,2,0,0,0,0|1,0,0]=3 1488 B8R0.27 CC(C)(C)C(C(=O)O)N L102895 [0,2,0,0,0,0|1,0,0]=3 1489 B8R0.27 CC(C)(C)C(C(=O)O)O S470627 [0,2,0,0,0,0|1,0,0]=3 1490 B8R0.18 CC(C(C(=O)O)NC)O N465019 [0,2,0,0,0,0|0,0,0]=2 1491 B8R0.18 CC(C)C(C(=O)O)NC I137132 [0,2,0,0,0,0|0,0,0]=2 1492 B8R0.18 CC(C)C(CN)C(=O)O I166834 [0,2,0,0,0,0|0,0,0]=2 1493 B8R0.18 CCC(C(=O)C)C(=O)C E156452 [0,2,0,0,0,0|1,0,0]=3 1494 B8R0.18 CCC(C(=O)O)C(=O)O E156173 [0,2,0,0,0,0|0,0,1]=3 1495 B6R1.2 C1C=CC(=O)O1 F107943 [1,0,0,1,0,0|0,0,2]=4 1496 B6R1.2 C1CC(=N)SC1 I106793 [1,0,0,1,0,0|1,1,0]=4 1497 B6R1.2 C1CC(=N)SC1 I492458 [1,0,0,1,0,0|1,1,0]=4 1498 B6R1.2 C1CC(=NC1)N A151483 [1,0,0,1,0,0|2,0,0]=4 1499 B6R1.2 C1CC(=O)C=C1 C139450 [1,0,0,1,0,0|1,0,1]=4 1500 B6R1.2 C1CC(=O)NC1 P112692 [1,0,0,1,0,0|1,0,0]=3 1501 B6R1.2 C1CC(=O)NC1 P468968 [1,0,0,1,0,0|1,0,0]=3 1502 B6R1.2 C1CC(=O)SC1 T472178 [1,0,0,1,0,0|0,1,0]=3 1503 B6R1.2 C1CC(OC1)O H355199 [1,0,0,1,0,0|0,0,2]=4 1504 B6R1.2 C1CCC(=O)C1 C108566 [1,0,0,1,0,0|1,0,0]=3 1505 B6R1.2 C1CCC(=O)C1 C108567 [1,0,0,1,0,0|1,0,0]=3 1506 B6R1.2 C1CCC(=O)C1 C108568 [1,0,0,1,0,0|1,0,0]=3 1507 B6R1.2 C1CCC(=O)C1 C108569 [1,0,0,1,0,0|1,0,0]=3 1508 B6R1.2 C1CCC(C1)O C110398 [1,0,0,1,0,0|1,0,1]=4 1509 B6R1.2 C1CCS(=O)C1 T162808 [1,0,0,1,0,0|2,0,0]=4 1510 B6R1.2 C1CNC(=O)N1 I157588 [1,0,0,1,0,0|2,0,0]=4 1511 B6R1.2 C1CNC(=O)N1 I299072 [1,0,0,1,0,0|2,0,0]=4 1512 B6R1.2 C1CNCC1=O P176320 [1,0,0,1,0,0|2,0,0]=4 1513 B6R1.2 C1COC(=O)N1 O133460 [1,0,0,1,0,0|1,0,0]=3 1514 B6R1.2 C1COC(=O)O1 E105727 [1,0,0,1,0,0|1,0,0]=3 1515 B6R1.2 C1COC(=O)O1 E105728 [1,0,0,1,0,0|1,0,0]=3 1516 B6R1.2 C1COC(=S)N1 B301323 [1,0,0,1,0,0|1,1,0]=4 1517 B6R1.2 C1COCC1=O T161567 [1,0,0,1,0,0|2,0,0]=4 1518 B6R1.2 C1COS(=O)O1 G120334 [1,0,0,1,0,0|2,0,0]=4 1519 B6R1.2 C1CSC(=O)N1 T192435 [1,0,0,1,0,0|1,1,0]=4 1520 B6R1.2 C1CSCC1=O D106839 [1,0,0,1,0,0|2,0,0]=4 1521 B6R1.2 C=C1CCCC1 M158228 [1,0,0,1,0,0|2,0,0]=4 1522 B6R1.2 CC1=CCCC1 M158230 [1,0,0,1,0,0|2,0,0]=4 1523 B6R1.2 CC1=NCCC1 M187405 [1,0,0,1,0,0|2,0,0]=4 1524 B6R1.2 CC1=NCCO1 M158497 [1,0,0,1,0,0|2,0,0]=4 1525 B6R1.2 CC1CCCO1 M106688 [1,0,0,1,0,0|1,0,1]=4 1526 B6R1.2 CC1CCCO1 M106689 [1,0,0,1,0,0|1,0,1]=4 1527 B6R1.2 CC1CCCO1 M119683 [1,0,0,1,0,0|1,0,1]=4 1528 B6R1.2 CC1CCCO1 M298963 [1,0,0,1,0,0|1,0,1]=4 1529 B6R1.3 CCCC1CO1 E156390 [1,0,0,1,0,0|1,0,1]=4 1530 B6R1.5 CC1CC(=O)O1 B152852 [1,0,0,1,0,0|0,0,0]=2 1531 B6R1.10 CC1(CCC1)O M491477 [1,0,0,1,0,0|1,0,1]=4 1532 B6R1.11 B(C1CC1)(O)O C120273 [1,0,0,1,0,0|1,0,1]=4 1533 B6R1.11 C1CC1C(=N)N C153636 [1,0,0,1,0,0|2,0,0]=4 1534 B6R1.11 C1CC1C(=O)Cl C133840 [1,0,0,1,0,0|1,0,0]=3 1535 B6R1.11 C1CC1C(=O)N C134392 [1,0,0,1,0,0|1,0,0]=3 1536 B6R1.11 C1CC1C(=O)O C106979 [1,0,0,1,0,0|0,0,0]=2 1537 B6R1.11 CC(=O)C1CC1 C108050 [1,0,0,1,0,0|1,0,0]=3 1538 B6R1.11 CC(C1CC1)O C153900 [1,0,0,1,0,0|1,0,1]=4 1539 B6R1.6 C1C(CN1)CO A124078 [1,0,0,1,0,0|1,0,1]=4 1540 B6R1.6 C1C(CO1)C=O O173275 [1,0,0,1,0,0|1,0,0]=3 1541 B6R1.6 C1C(CO1)CN A171234 [1,0,0,1,0,0|1,0,1]=4 1542 B6R1.6 C1C(CO1)CO O176971 [1,0,0,1,0,0|1,0,1]=4 1543 B6R1.6 C1CC(C1)C#N C479085 [1,0,0,1,0,0|1,0,1]=4 1544 B6R1.6 C1CC(C1)CBr B119331 [1,0,0,1,0,0|1,0,1]=4 1545 B6R1.6 C1CC(C1)CN C176494 [1,0,0,1,0,0|1,0,1]=4 1546 B6R1.6 C1CC(C1)CN C176749 [1,0,0,1,0,0|1,0,1]=4 1547 B6R1.6 C1CC(C1)CO C120878 [1,0,0,1,0,0|0,0,1]=3 1548 B6R1.6 C1COC1CO H157030 [1,0,0,1,0,0|1,0,1]=4 1549 B6R1.6 CNC1COC1 N178478 [1,0,0,1,0,0|1,0,1]=4 1550 B6R1.7 C1CC1(CO)N A166142 [1,0,0,1,0,0|1,0,1]=4 1551 B6R1.7 CC1(CC1)CO M473138 [1,0,0,1,0,0|0,0,1]=3 1552 B6R1.7 CC1(CO1)C=C M115674 [1,0,0,1,0,0|2,0,0]=4 1553 B6R1.7 CC1(CO1)CCl C136952 [1,0,0,1,0,0|1,0,1]=4 1554 B8R1.1 C1C(OC(=O)N1)CCl C134365 [0,0,0,1,0,1|2,0,0]=4 1555 B8R1.1 C1C(OC(=O)O1)CO G156799 [0,0,0,1,0,1|1,0,0]=3 1556 B8R1.1 C1CC(=O)NC1CBr B102457 [0,0,0,1,0,1|2,0,0]=4 1557 B8R1.1 C1CC(=O)NC1CBr B102458 [0,0,0,1,0,1|2,0,0]=4 1558 B8R1.1 C1CC(=O)NC1CO H103185 [0,0,0,1,0,1|2,0,0]=4 1559 B8R1.1 C1CC(=O)NC1CO H103186 [0,0,0,1,0,1|2,0,0]=4 1560 B8R1.1 C=CC1COC(=O)O1 V107647 [0,0,0,1,0,1|0,0,2]=4 1561 B8R1.1 CCC1CCC(=O)O1 C111339 [0,0,0,1,0,1|1,0,0]=3 1562 B8R1.4 C1CNC(=O)CC1N A174477 [0,0,0,1,0,1|2,0,0]=4 1563 B8R1.4 C1CNC(=O)CC1O H193522 [0,0,0,1,0,1|2,0,0]=4 1564 B8R1.4 CC1=CC(=O)CCC1 M104499 [0,0,0,1,0,1|1,0,1]=4 1565 B8R1.4 CC1CC(=O)CCO1 M172463 [0,0,0,1,0,1|2,0,0]=4 1566 B8R1.4 CC1CCCC(=O)C1 M117710 [0,0,0,1,0,1|1,0,0]=3 1567 B8R1.4 CC1CCCC(=O)C1 R472235 [0,0,0,1,0,1|1,0,0]=3 1568 B8R1.4 CC1CCCC(=O)O1 D155361 [0,0,0,1,0,1|1,0,0]=3 1569 B8R1.4 CC1CCCC(C1)O M106721 [0,0,0,1,0,1|1,0,1]=4 1570 B8R1.4 CC1CCOC(O1)C D155542 [0,0,0,1,0,1|1,0,1]=4 1571 B8R1.4 CC1CCOS(=O)O1 M120341 [0,0,0,1,0,1|1,0,0]=3 1572 B8R1.4 CC1COCC(=O)N1 S586561 [0,0,0,1,0,1|2,0,0]=4 1573 B8R1.18 CC1=C(OC(=O)O1)C D134948 [0,0,0,1,0,1|0,0,2]=4 1574 B8R1.18 CC1C(=O)OC(=O)N1 S303088 [0,0,0,1,0,1|1,0,1]=4 1575 B8R1.18 CC1CC(=O)OC1=O M102626 [0,0,0,1,0,1|1,0,1]=4 1576 B8R1.51 CC1CCS(=O)(=O)C1 M158451 [0,0,0,1,0,1|1,0,1]=4 1577 B8R1.5 C1CC(C(=O)NC1)Br B588801 [0,1,0,1,0,0|2,0,0]=4 1578 B8R1.5 C1CC(C(=O)NC1)N A121540 [0,1,0,1,0,0|2,0,0]=4 1579 B8R1.5 C1CC(C(=O)NC1)N A121541 [0,1,0,1,0,0|2,0,0]=4 1580 B8R1.5 C1CC(C(=O)NC1)N A181382 [0,1,0,1,0,0|2,0,0]=4 1581 B8R1.5 C1CC(C(=O)NC1)N I170302 [0,1,0,1,0,0|2,0,0]=4 1582 B8R1.5 C1CC(C(=O)NC1)O H191839 [0,1,0,1,0,0|2,0,0]=4 1583 B8R1.5 C1CCC(=O)C(C1)Br B131549 [0,1,0,1,0,0|2,0,0]=4 1584 B8R1.5 C1CCC(=O)C(C1)Cl C103549 [0,1,0,1,0,0|2,0,0]=4 1585 B8R1.5 C1CCC(=O)C(C1)O H133366 [0,1,0,1,0,0|2,0,0]=4 1586 B8R1.5 C1COCC(C1=O)F F176973 [0,1,0,1,0,0|2,0,0]=4 1587 B8R1.5 CC1C(=O)NCCN1 M168916 [0,1,0,1,0,0|1,0,0]=3 1588 B8R1.5 CC1C(=O)NCCN1 R195856 [0,1,0,1,0,0|1,0,0]=3 1589 B8R1.5 CC1CCCCC1=O M100791 [0,1,0,1,0,0|1,0,0]=3 1590 B8R1.5 CC1CCCCC1O C153331 [0,1,0,1,0,0|1,0,1]=4 1591 B8R1.5 CC1CCCCC1O M157932 [0,1,0,1,0,0|1,0,1]=4 1592 B8R1.5 CC1CNCCC1=O M589544 [0,1,0,1,0,0|1,0,0]=3 1593 B8R1.5 CN1CCCCC1=O N335945 [0,1,0,1,0,0|2,0,0]=4 1594 B8R1.5 CN1CCCNC1=O M493197 [0,1,0,1,0,0|2,0,0]=4 1595 B8R1.7 B(C1CCCC1)(O)O C171252 [0,1,0,1,0,0|1,0,1]=4 1596 B8R1.7 C1C(NCS1)C(=O)O T137734 [0,1,0,1,0,0|1,0,0]=3 1597 B8R1.7 C1C(NCS1)C(=O)O T303731 [0,1,0,1,0,0|1,0,0]=3 1598 B8R1.7 C1C(NCS1)C(=O)O T424020 [0,1,0,1,0,0|1,0,0]=3 1599 B8R1.7 C1C=CC(N1)C(=O)O D137596 [0,1,0,1,0,0|0,0,2]=4 1600 B8R1.7 C1C=CC(N1)C(=O)O D169706 [0,1,0,1,0,0|0,0,2]=4 1601 B8R1.7 C1C=CCC1C(=O)O C153744 [0,1,0,1,0,0|0,0,1]=3 1602 B8R1.7 C1CC(NC1)C(=O)N P105976 [0,1,0,1,0,0|1,0,0]=3 1603 B8R1.7 C1CC(NC1)C(=O)N P121653 [0,1,0,1,0,0|1,0,0]=3 1604 B8R1.7 C1CC(NC1)C(=O)N S136613 [0,1,0,1,0,0|1,0,0]=3 1605 B8R1.7 C1CC(NC1)C(=O)O D423511 [0,1,0,1,0,0|0,0,0]=2 1606 B8R1.7 C1CC(NC1)C(=O)O L421729 [0,1,0,1,0,0|0,0,0]=2 1607 B8R1.7 C1CC(NC1)C(=O)O P105590 [0,1,0,1,0,0|0,0,0]=2 1608 B8R1.7 C1CC(NC1)C(=O)O P108709 [0,1,0,1,0,0|0,0,0]=2 1609 B8R1.7 C1CC(NC1)C(=O)O P111001 [0,1,0,1,0,0|0,0,0]=2 1610 B8R1.7 C1CC(NC1)C(=O)O P120032 [0,1,0,1,0,0|0,0,0]=2 1611 B8R1.7 C1CC(NC1)C(=O)O P140375 [0,1,0,1,0,0|0,0,0]=2 1612 B8R1.7 C1CC(NC1)C(=O)O P477766 [0,1,0,1,0,0|0,0,0]=2 1613 B8R1.7 C1CC(OC1)C(=O)N S469270 [0,1,0,1,0,0|1,0,0]=3 1614 B8R1.7 C1CC(OC1)C(=O)O R160850 [0,1,0,1,0,0|0,0,0]=2 1615 B8R1.7 C1CC(OC1)C(=O)O S161338 [0,1,0,1,0,0|0,0,0]=2 1616 B8R1.7 C1CC(OC1)C(=O)O T161757 [0,1,0,1,0,0|0,0,0]=2 1617 B8R1.7 C1CC=C(C1)C(=O)O C153747 [0,1,0,1,0,0|0,0,1]=3 1618 B8R1.7 C1CCC(C1)C(=O)Cl C138861 [0,1,0,1,0,0|1,0,0]=3 1619 B8R1.7 C1CCC(C1)C(=O)N C357646 [0,1,0,1,0,0|1,0,0]=3 1620 B8R1.7 C1CCC(C1)C(=O)O C104489 [0,1,0,1,0,0|0,0,0]=2 1621 B8R1.7 C1CNCC1C(=O)O P176886 [0,1,0,1,0,0|0,0,0]=2 1622 B8R1.7 C1CNCC1C(=O)O P196048 [0,1,0,1,0,0|0,0,0]=2 1623 B8R1.7 C1CNCC1C(=O)O S134732 [0,1,0,1,0,0|0,0,0]=2 1624 B8R1.7 C1CNCC1C(=O)O S137345 [0,1,0,1,0,0|0,0,0]=2 1625 B8R1.7 C1COCC1C(=O)O R194491 [0,1,0,1,0,0|0,0,0]=2 1626 B8R1.7 C1COCC1C(=O)O T135700 [0,1,0,1,0,0|0,0,0]=2 1627 B8R1.7 C1CSC(N1)C(=O)O T162356 [0,1,0,1,0,0|1,0,0]=3 1628 B8R1.7 CC(=O)C1CCCC1 C194132 [0,1,0,1,0,0|1,0,0]=3 1629 B8R1.7 CC(=O)N1CCCC1 A151303 [0,1,0,1,0,0|2,0,0]=4 1630 B8R1.7 CC(C1CCCC1)O C349965 [0,1,0,1,0,0|1,0,1]=4 1631 B8R1.19 CC1(CCCC1=O)C D131503 [0,1,0,1,0,0|1,0,0]=3 1632 B8R1.19 CC1(CCOC1=O)C A151224 [0,1,0,1,0,0|0,0,0]=2 1633 B8R1.19 CC1(CONC1=O)C D400297 [0,1,0,1,0,0|2,0,0]=4 1634 B8R1.19 CC1CCOS1(=O)=O B152088 [0,1,0,1,0,0|1,0,0]=3 1635 B8R1.23 C1C(CC1=O)C(=O)O O129102 [0,1,0,1,0,0|0,0,1]=3 1636 B8R1.23 C=C1CC(C1)C(=O)O M174562 [0,1,0,1,0,0|0,0,1]=3 1637 B8R1.23 CN1CC(C1)C(=O)O M177850 [0,1,0,1,0,0|0,0,0]=2 1638 B8R1.54 C1CC1C(C(=O)O)N S170587 [0,1,0,1,0,0|1,0,0]=3 1639 B8R1.78 C1CC(C1)(C(=O)O)N A102435 [0,1,0,1,0,0|0,0,0]=2 1640 B8R1.78 C1CC(C1)(C(=O)O)N A151474 [0,1,0,1,0,0|0,0,0]=2 1641 B8R1.78 C1CC(C1)(C(=O)O)O H176443 [0,1,0,1,0,0|0,0,0]=2 1642 B8R1.78 CC1(CCC1)C(=O)O M176146 [0,1,0,1,0,0|0,0,0]=2 1643 B8R1.78 CC1(COC1)C(=O)O M136535 [0,1,0,1,0,0|0,0,0]=2 1644 B8R1.11 C1CC(C(=O)C1)C#N C183485 [0,1,0,1,0,0|1,0,1]=4 1645 B8R1.11 CCN1CCCC1=O E101635 [0,1,0,1,0,0|2,0,0]=4 1646 B8R1.38 C1CC(C1)C(=O)NN C348580 [0,1,0,1,0,0|1,0,0]=3 1647 B8R1.38 COC(=O)C1CNC1 A132584 [0,1,0,1,0,0|1,0,0]=3 1648 B8R1.39 COC(=O)C1(CC1)N A135277 [0,1,0,1,0,0|1,0,0]=3 1649 B8R1.50 C1C(C(C(=O)O1)O)O D130853 [0,1,0,1,0,0|1,0,0]=3 1650 B8R1.50 CC1=C(C(=O)CC1)Br B472647 [0,1,0,1,0,0|1,0,1]=4 1651 B8R1.50 CC1=C(C(=O)CC1)O H139285 [0,1,0,1,0,0|0,0,1]=3 1652 B8R1.50 CC1=C(C(=O)CO1)O H120034 [0,1,0,1,0,0|1,0,1]=4 1653 B8R1.50 CC1C(=O)CCC1=O M136868 [0,1,0,1,0,0|1,0,1]=4 1654 B8R1.50 CC1CCC(=O)C1=O M109224 [0,1,0,1,0,0|0,0,1]=3 1655 B8R1.50 CC1CCC(=O)N1C D467310 [0,1,0,1,0,0|2,0,0]=4 1656 B8R1.50 CN1C(CCC1=O)O H351403 [0,1,0,1,0,0|2,0,0]=4 1657 B8R1.50 CN1CCN(C1=O)C D109179 [0,1,0,1,0,0|2,0,0]=4 1658 B8R1.50 CN1CCN(C1=O)C D109180 [0,1,0,1,0,0|2,0,0]=4 1659 B8R1.50 CN1CCN(C1=O)C D131598 [0,1,0,1,0,0|2,0,0]=4 1660 B8R1.63 C1CC1(C#N)C(=O)O C186053 [0,1,0,1,0,0|0,0,1]=3 1661 B8R1.63 C1CC1(CN)C(=O)O A483335 [0,1,0,1,0,0|0,0,0]=2 1662 B8R1.21 CC1C(O1)P(=O)(O)O F336806 [0,1,0,1,0,0|2,0,0]=4 1663 B8R1.21 CC1C(O1)P(=O)(O)O F425965 [0,1,0,1,0,0|2,0,0]=4 1664 B8R1.77 C1C(C1(F)F)C(=O)O D165818 [0,1,0,1,0,0|1,0,0]=3 1665 B8R1.77 CC1(CC1C(=O)N)C D102248 [0,1,0,1,0,0|1,0,0]=3 1666 B8R1.77 CC1(CC1C(=O)O)C D194933 [0,1,0,1,0,0|0,0,0]=2 1667 B8R1.77 CC1(CC1C(=O)O)C S161036 [0,1,0,1,0,0|0,0,0]=2 1668 B8R2.2 CC12CCCC1O2 M299636 [0,0,0,2,0,0|1,0,1]=4 1669 B8R0.9 CCC(=CCC(=O)O)C M193916 [0,0,0,0,0,2|0,0,1]=3 1670 B8R0.9 CCC(=O)CCC(=O)O O165944 [0,0,0,0,0,2|1,0,1]=4 1671 B8R0.9 CCC(C)CCC(=O)O M138303 [0,0,0,0,0,2|0,0,0]=2 1672 B8R0.9 CCC(C)COC(=O)C M111920 [0,0,0,0,0,2|1,0,0]=3