0 B9R1.35 C1=C(NC(=O)N1)C(=O)O D138792 [0,0,0,0,0,0|1,0,2]=3 1 B9R1.35 C1C(CNC1=O)C(=O)O O177293 [0,0,0,0,0,0|2,0,0]=2 2 B9R1.35 C1C(CNC1C(=O)O)F S171572 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.35 C1C(CNC1C(=O)O)F S183102 [0,0,0,0,0,0|3,0,1]=4 4 B9R1.35 C1C(CNC1C(=O)O)F T162045 [0,0,0,0,0,0|3,0,1]=4 5 B9R1.35 C1C(CNC1C(=O)O)O C177424 [0,0,0,0,0,0|2,0,2]=4 6 B9R1.35 C1C(CNC1C(=O)O)O C422902 [0,0,0,0,0,0|2,0,2]=4 7 B9R1.35 C1C(CNC1C(=O)O)O H110730 [0,0,0,0,0,0|2,0,2]=4 8 B9R1.35 C1C(CNC1C(=O)O)O H111005 [0,0,0,0,0,0|2,0,2]=4 9 B9R1.35 C1C(CNC1C(=O)O)O I132870 [0,0,0,0,0,0|2,0,2]=4 10 B9R1.35 C1C(CNC1C(=O)O)O I134121 [0,0,0,0,0,0|2,0,2]=4 11 B9R1.35 C1C(CNC1C(=O)O)O R174124 [0,0,0,0,0,0|2,0,2]=4 12 B9R1.35 C1C(CNC1C(=O)O)O T424412 [0,0,0,0,0,0|2,0,2]=4 13 B9R1.35 C1C(CNC1C(=O)O)O T485298 [0,0,0,0,0,0|2,0,2]=4 14 B9R1.35 C1C(NC(=O)S1)C(=O)O S161109 [0,0,0,0,0,0|1,0,0]=1 15 B9R1.35 C1CC(=O)C=C1C(=O)O O352924 [0,0,0,0,0,0|1,0,1]=2 16 B9R1.35 C1CC(=O)CC1C(=O)O S177273 [0,0,0,0,0,0|1,0,0]=1 17 B9R1.35 C1CC(=O)NC1C(=O)O H427210 [0,0,0,0,0,0|0,0,0]=0 18 B9R1.35 C1CC(=O)NC1C(=O)O P106003 [0,0,0,0,0,0|0,0,0]=0 19 B9R1.35 C1CC(=O)NC1C(=O)O P106004 [0,0,0,0,0,0|0,0,0]=0 20 B9R1.35 C1CC(=O)NC1C(=O)O P106190 [0,0,0,0,0,0|0,0,0]=0 21 B9R1.35 C1CC(=O)NC1C(=O)O P106219 [0,0,0,0,0,0|0,0,0]=0 22 B9R1.35 C1CC(=O)NC1C(=O)[O-] L303332 [0,0,0,0,0,0|0,0,1]=1 23 B9R1.35 C1CC(=O)NC1C(=O)[O-] S300331 [0,0,0,0,0,0|0,0,1]=1 24 B9R1.35 C1CC(=O)OC1C(=O)O O589119 [0,0,0,0,0,0|1,0,0]=1 25 B9R1.35 C1CC(=O)OC1C(=O)O R160887 [0,0,0,0,0,0|1,0,0]=1 26 B9R1.35 C1CC(=O)OC1C(=O)O S161230 [0,0,0,0,0,0|1,0,0]=1 27 B9R1.35 C1CC(CC1C(=O)O)N A187884 [0,0,0,0,0,0|2,0,1]=3 28 B9R1.35 C1CC(CC1C(=O)O)O H586133 [0,0,0,0,0,0|1,0,2]=3 29 B9R1.35 CC(C)C1COC(=O)N1 I107588 [0,0,0,0,0,0|3,0,1]=4 30 B9R1.35 CC(C)C1COC(=O)N1 I107589 [0,0,0,0,0,0|3,0,1]=4 31 B8R1.1 C1C(OC(=O)O1)CO G156799 [1,0,0,0,0,0|2,0,1]=4 32 B8R1.1 C1CC(=O)NC1CBr B102457 [1,0,0,0,0,0|1,0,1]=3 33 B8R1.1 C1CC(=O)NC1CBr B102458 [1,0,0,0,0,0|1,0,1]=3 34 B8R1.1 C1CC(=O)NC1CO H103185 [1,0,0,0,0,0|0,0,1]=2 35 B8R1.1 C1CC(=O)NC1CO H103186 [1,0,0,0,0,0|0,0,1]=2 36 B8R1.1 C=CC1COC(=O)O1 V107647 [1,0,0,0,0,0|3,0,0]=4 37 B8R1.1 CCC1CCC(=O)O1 C111339 [1,0,0,0,0,0|2,0,1]=4 38 B8R1.7 C1=C(NC=N1)C(=O)O I111403 [1,0,0,0,0,0|1,0,2]=4 39 B8R1.7 C1=CN=C(N1)C(=O)O H134313 [1,0,0,0,0,0|1,0,2]=4 40 B8R1.7 C1=CNC(=C1)C(=O)O P106858 [1,0,0,0,0,0|0,0,3]=4 41 B8R1.7 C1C(NCS1)C(=O)O T137734 [1,0,0,0,0,0|1,0,1]=3 42 B8R1.7 C1C(NCS1)C(=O)O T303731 [1,0,0,0,0,0|1,0,1]=3 43 B8R1.7 C1C(NCS1)C(=O)O T424020 [1,0,0,0,0,0|1,0,1]=3 44 B8R1.7 C1C=CC(N1)C(=O)O D137596 [1,0,0,0,0,0|2,0,0]=3 45 B8R1.7 C1C=CC(N1)C(=O)O D169706 [1,0,0,0,0,0|2,0,0]=3 46 B8R1.7 C1C=CCC1C(=O)O C153744 [1,0,0,0,0,0|1,0,1]=3 47 B8R1.7 C1CC(NC1)C(=O)N P105976 [1,0,0,0,0,0|1,0,1]=3 48 B8R1.7 C1CC(NC1)C(=O)N P121653 [1,0,0,0,0,0|1,0,1]=3 49 B8R1.7 C1CC(NC1)C(=O)N S136613 [1,0,0,0,0,0|1,0,1]=3 50 B8R1.7 C1CC(NC1)C(=O)O D423511 [1,0,0,0,0,0|0,0,1]=2 51 B8R1.7 C1CC(NC1)C(=O)O L421729 [1,0,0,0,0,0|0,0,1]=2 52 B8R1.7 C1CC(NC1)C(=O)O P105590 [1,0,0,0,0,0|0,0,1]=2 53 B8R1.7 C1CC(NC1)C(=O)O P108709 [1,0,0,0,0,0|0,0,1]=2 54 B8R1.7 C1CC(NC1)C(=O)O P111001 [1,0,0,0,0,0|0,0,1]=2 55 B8R1.7 C1CC(NC1)C(=O)O P120032 [1,0,0,0,0,0|0,0,1]=2 56 B8R1.7 C1CC(NC1)C(=O)O P140375 [1,0,0,0,0,0|0,0,1]=2 57 B8R1.7 C1CC(NC1)C(=O)O P477766 [1,0,0,0,0,0|0,0,1]=2 58 B8R1.7 C1CC(OC1)C(=O)N S469270 [1,0,0,0,0,0|2,0,1]=4 59 B8R1.7 C1CC(OC1)C(=O)O R160850 [1,0,0,0,0,0|1,0,1]=3 60 B8R1.7 C1CC(OC1)C(=O)O S161338 [1,0,0,0,0,0|1,0,1]=3 61 B8R1.7 C1CC(OC1)C(=O)O T161757 [1,0,0,0,0,0|1,0,1]=3 62 B8R1.7 C1CC=C(C1)C(=O)O C153747 [1,0,0,0,0,0|1,0,2]=4 63 B8R1.7 C1CCC(C1)C(=O)Cl C138861 [1,0,0,0,0,0|2,0,1]=4 64 B8R1.7 C1CCC(C1)C(=O)N C357646 [1,0,0,0,0,0|2,0,1]=4 65 B8R1.7 C1CCC(C1)C(=O)O C104489 [1,0,0,0,0,0|1,0,1]=3 66 B8R1.7 C1CNCC1C(=O)O P176886 [1,0,0,0,0,0|2,0,0]=3 67 B8R1.7 C1CNCC1C(=O)O P196048 [1,0,0,0,0,0|2,0,0]=3 68 B8R1.7 C1CNCC1C(=O)O S134732 [1,0,0,0,0,0|2,0,0]=3 69 B8R1.7 C1CNCC1C(=O)O S137345 [1,0,0,0,0,0|2,0,0]=3 70 B8R1.7 C1COCC1C(=O)O R194491 [1,0,0,0,0,0|2,0,0]=3 71 B8R1.7 C1COCC1C(=O)O T135700 [1,0,0,0,0,0|2,0,0]=3 72 B8R1.7 C1CSC(N1)C(=O)O T162356 [1,0,0,0,0,0|1,0,1]=3 73 B8R1.7 CC(=O)C1CCCC1 C194132 [1,0,0,0,0,0|2,0,1]=4 74 B10R1.14 COC(=O)C1CC(=O)NC1 M176238 [0,1,0,0,0,0|2,0,0]=3 75 B10R1.14 COC(=O)C1CCC(=O)N1 M138905 [0,1,0,0,0,0|0,0,0]=1 76 B10R1.14 COC(=O)C1CCC(=O)N1 M158587 [0,1,0,0,0,0|0,0,0]=1 77 B10R1.14 COC(=O)C1CCC(=O)N1 R194385 [0,1,0,0,0,0|0,0,0]=1 78 B10R1.14 COC(=O)C1CCC(C1)N M175133 [0,1,0,0,0,0|2,0,1]=4 79 B10R1.55 C1CC(=O)NC1C(F)(F)F I166855 [0,1,0,0,0,0|2,0,1]=4 80 B10R1.359 C1CC(CC1C(=O)O)(F)F D173106 [0,1,0,0,0,0|2,0,1]=4 81 B8R0.8 C(C(C(=O)O)N)N=[N+]=[N-] A463358 [0,0,1,0,0,0|3,0,0]=4 82 B8R0.8 C(CC(C(=O)O)N)CN L350090 [0,0,1,0,0,0|1,0,1]=3 83 B8R0.8 C(CC(C(=O)O)N)CN L413185 [0,0,1,0,0,0|1,0,1]=3 84 B8R0.8 C(CC(C(=O)O)N)CN L423300 [0,0,1,0,0,0|1,0,1]=3 85 B8R0.8 C(CC(C(=O)O)N)CN L425600 [0,0,1,0,0,0|1,0,1]=3 86 B8R0.8 C(CC(C(=O)O)N)CN L432617 [0,0,1,0,0,0|1,0,1]=3 87 B8R0.8 C(CC(C(=O)O)N)CN O101048 [0,0,1,0,0,0|1,0,1]=3 88 B8R0.8 C(CC(C(=O)O)N)CN O108803 [0,0,1,0,0,0|1,0,1]=3 89 B8R0.8 C(CC(C(=O)O)N)CN S161189 [0,0,1,0,0,0|1,0,1]=3 90 B8R0.8 C(CC(C(=O)O)N)CN S161190 [0,0,1,0,0,0|1,0,1]=3 91 B8R0.8 C(CC(C(=O)O)N)CN S589622 [0,0,1,0,0,0|1,0,1]=3 92 B8R0.8 CCCCC(C(=O)O)Br B152316 [0,0,1,0,0,0|2,0,1]=4 93 B8R0.8 CCCCC(C(=O)O)N L485252 [0,0,1,0,0,0|1,0,1]=3 94 B8R0.8 CCCCC(C(=O)O)N N105991 [0,0,1,0,0,0|1,0,1]=3 95 B8R0.8 CCCCC(C(=O)O)N N109230 [0,0,1,0,0,0|1,0,1]=3 96 B8R0.8 CCCCC(C(=O)O)N S136235 [0,0,1,0,0,0|1,0,1]=3 97 B8R0.8 CCCCC(C(=O)O)O H300379 [0,0,1,0,0,0|2,0,1]=4 98 B8R0.8 CCCCC(C(=O)O)O H425022 [0,0,1,0,0,0|2,0,1]=4 99 B8R0.8 CCCCC(C)C(=O)O M158388 [0,0,1,0,0,0|2,0,1]=4 100 B8R0.8 CCCCC(C)C(=O)O M424064 [0,0,1,0,0,0|2,0,1]=4 101 B8R0.8 CSCCC(C(=O)N)N S587494 [0,0,1,0,0,0|3,0,0]=4 102 B8R0.8 CSCCC(C(=O)O)N D423548 [0,0,1,0,0,0|2,0,0]=3 103 B8R0.8 CSCCC(C(=O)O)N D424961 [0,0,1,0,0,0|2,0,0]=3 104 B8R0.8 CSCCC(C(=O)O)N L133003 [0,0,1,0,0,0|2,0,0]=3 105 B8R0.8 CSCCC(C(=O)O)N L425234 [0,0,1,0,0,0|2,0,0]=3 106 B8R0.8 CSCCC(C(=O)O)N M101130 [0,0,1,0,0,0|2,0,0]=3 107 B8R0.8 CSCCC(C(=O)O)N M101131 [0,0,1,0,0,0|2,0,0]=3 108 B8R0.8 CSCCC(C(=O)O)N M104886 [0,0,1,0,0,0|2,0,0]=3 109 B8R0.8 CSCCC(C(=O)O)N M109223 [0,0,1,0,0,0|2,0,0]=3 110 B8R0.8 CSCCC(C(=O)O)O H194065 [0,0,1,0,0,0|3,0,0]=4 111 B8R0.8 C[Se]CCC(C(=O)O)N L423306 [0,0,1,0,0,0|2,0,0]=3 112 B8R0.8 C[Se]CCC(C(=O)O)N S130045 [0,0,1,0,0,0|2,0,0]=3 113 B8R0.8 C[Se]CCC(C(=O)O)N S161192 [0,0,1,0,0,0|2,0,0]=3 114 B8R0.9 C(C(=O)NCC(=O)O)N D302344 [0,0,1,0,0,0|1,0,0]=2 115 B8R0.9 C(C(=O)NCC(=O)O)N G105429 [0,0,1,0,0,0|1,0,0]=2 116 B8R0.9 C(C(=O)NCC(=O)O)N G119491 [0,0,1,0,0,0|1,0,0]=2 117 B8R0.9 C(C(=O)NCC(=O)O)N G119492 [0,0,1,0,0,0|1,0,0]=2 118 B8R0.9 C(C(=O)NCC(=O)O)N G424736 [0,0,1,0,0,0|1,0,0]=2 119 B8R0.9 C(C(=O)O)NC(=O)CCl N159827 [0,0,1,0,0,0|1,0,0]=2 120 B8R0.9 C(CC(=O)O)C(=O)CN A107209 [0,0,1,0,0,0|2,0,0]=3 121 B8R0.9 C=CC(=O)NCC(=O)N N588400 [0,0,1,0,0,0|1,0,2]=4 122 B8R0.9 C=CC(=O)NCC(=O)O A352738 [0,0,1,0,0,0|0,0,2]=3 123 B8R0.9 CC(=O)CCC(=O)OC M157990 [0,0,1,0,0,0|3,0,0]=4 124 B8R0.9 CC(=O)CCC(=O)OC N196982 [0,0,1,0,0,0|3,0,0]=4 125 B8R0.9 CCC(=CCC(=O)O)C M193916 [0,0,1,0,0,0|2,0,0]=3 126 B8R0.9 CCC(=O)CCC(=O)O O165944 [0,0,1,0,0,0|1,0,0]=2 127 B8R0.9 CCC(C)CCC(=O)O M138303 [0,0,1,0,0,0|2,0,1]=4 128 B8R0.9 CNC(=O)C=CC(=O)O N159546 [0,0,1,0,0,0|2,0,1]=4 129 B8R0.9 COC(=O)C=CC(=O)O M158075 [0,0,1,0,0,0|2,0,1]=4 130 B8R0.9 COC(=O)C=CC(=O)O M158861 [0,0,1,0,0,0|2,0,1]=4 131 B8R0.9 COC(=O)C=CC(=O)O M422970 [0,0,1,0,0,0|2,0,1]=4 132 B8R0.9 COC(=O)CCC(=O)Cl M132641 [0,0,1,0,0,0|3,0,0]=4 133 B8R0.9 COC(=O)CCC(=O)N M158316 [0,0,1,0,0,0|3,0,0]=4 134 B8R0.9 COC(=O)CCC(=O)O M102991 [0,0,1,0,0,0|2,0,0]=3 135 B8R0.9 NCC(=O)CCC(O)=O A409271 [0,0,1,0,0,0|2,0,0]=3 136 B8R0.23 C(C(C(=O)O)Br)C(=O)O B106958 [0,0,1,0,0,0|3,0,0]=4 137 B8R0.23 C(C(C(=O)O)N)C(=O)N A105949 [0,0,1,0,0,0|3,0,0]=4 138 B8R0.23 C(C(C(=O)O)N)C(=O)N A108223 [0,0,1,0,0,0|3,0,0]=4 139 B8R0.23 C(C(C(=O)O)N)C(=O)N A108224 [0,0,1,0,0,0|3,0,0]=4 140 B8R0.23 C(C(C(=O)O)N)C(=O)N A110994 [0,0,1,0,0,0|3,0,0]=4 141 B8R0.23 C(C(C(=O)O)N)C(=O)N A117781 [0,0,1,0,0,0|3,0,0]=4 142 B8R0.23 C(C(C(=O)O)N)C(=O)N A119452 [0,0,1,0,0,0|3,0,0]=4 143 B8R0.23 C(C(C(=O)O)N)C(=O)N D121586 [0,0,1,0,0,0|3,0,0]=4 144 B8R0.23 C(C(C(=O)O)N)C(=O)N L424868 [0,0,1,0,0,0|3,0,0]=4 145 B8R0.23 C(C(C(=O)O)N)C(=O)N L425606 [0,0,1,0,0,0|3,0,0]=4 146 B8R0.23 C(C(C(=O)O)N)C(=O)N L478521 [0,0,1,0,0,0|3,0,0]=4 147 B8R0.23 C(C(C(=O)O)N)C(=O)O A105951 [0,0,1,0,0,0|3,0,0]=4 148 B8R0.23 C(C(C(=O)O)N)C(=O)O A108708 [0,0,1,0,0,0|3,0,0]=4 149 B8R0.23 C(C(C(=O)O)N)C(=O)O A108860 [0,0,1,0,0,0|3,0,0]=4 150 B8R0.23 C(C(C(=O)O)N)C(=O)O A108861 [0,0,1,0,0,0|3,0,0]=4 151 B8R0.23 C(C(C(=O)O)N)C(=O)O A117776 [0,0,1,0,0,0|3,0,0]=4 152 B8R0.23 C(C(C(=O)O)N)C(=O)O A117777 [0,0,1,0,0,0|3,0,0]=4 153 B8R0.23 C(C(C(=O)O)N)C(=O)O A137730 [0,0,1,0,0,0|3,0,0]=4 154 B8R0.23 C(C(C(=O)O)N)C(=O)O A304400 [0,0,1,0,0,0|3,0,0]=4 155 B8R0.23 C(C(C(=O)O)N)C(=O)O L274318 [0,0,1,0,0,0|3,0,0]=4 156 B8R0.23 C(C(C(=O)O)N)C(=O)O L424798 [0,0,1,0,0,0|3,0,0]=4 157 B8R0.23 C(C(C(=O)O)N)C(=O)O L471827 [0,0,1,0,0,0|3,0,0]=4 158 B8R0.23 C(C(C(=O)O)N)C(=O)O L475308 [0,0,1,0,0,0|3,0,0]=4 159 B8R0.23 C(C(C(=O)O)N)C(=O)O L476204 [0,0,1,0,0,0|3,0,0]=4 160 B8R0.23 C(C(C(=O)O)N)C(=O)O M132322 [0,0,1,0,0,0|3,0,0]=4 161 B8R0.23 C(C(C(=O)O)N)C(=O)O P303238 [0,0,1,0,0,0|3,0,0]=4 162 B8R0.23 C(C(C(=O)O)N)C(=O)O S432943 [0,0,1,0,0,0|3,0,0]=4 163 B8R0.23 C(C(C(=O)O)N)C(=O)[O-] L182670 [0,0,1,0,0,0|3,0,0]=4 164 B8R0.23 C(C(C(=O)O)O)C(=O)O D425543 [0,0,1,0,0,0|3,0,0]=4 165 B8R0.23 C(C(C(=O)O)O)C(=O)O D433328 [0,0,1,0,0,0|3,0,0]=4 166 B8R0.23 C(C(C(=O)O)O)C(=O)O L427197 [0,0,1,0,0,0|3,0,0]=4 167 B8R0.23 C(C(C(=O)O)O)C(=O)O M101126 [0,0,1,0,0,0|3,0,0]=4 168 B8R0.23 C(C(C(=O)O)O)C(=O)O M105695 [0,0,1,0,0,0|3,0,0]=4 169 B8R0.23 C(C(C(=O)O)O)C(=O)O M105696 [0,0,1,0,0,0|3,0,0]=4 170 B8R0.23 C(C(C(=O)O)O)C(=O)O M109342 [0,0,1,0,0,0|3,0,0]=4 171 B8R0.23 C(C(C(=O)O)O)C(=O)O M119455 [0,0,1,0,0,0|3,0,0]=4 172 B8R0.23 C(C(C(=O)O)O)C(=O)O P160725 [0,0,1,0,0,0|3,0,0]=4 173 B8R0.23 C(C(C(=O)O)S)C(=O)O M109507 [0,0,1,0,0,0|3,0,0]=4 174 B8R0.23 CC(=CC(=O)O)C(=O)O C153469 [0,0,1,0,0,0|2,0,1]=4 175 B8R0.23 CC(=CC(=O)O)C(=O)O C424293 [0,0,1,0,0,0|2,0,1]=4 176 B8R0.23 CC(=CC(=O)O)C(=O)O M158069 [0,0,1,0,0,0|2,0,1]=4 177 B8R0.23 CC(=O)NC(=C)C(=O)O A113943 [0,0,1,0,0,0|0,0,2]=3 178 B8R0.23 CC(C(=O)C)OC(=O)C A102527 [0,0,1,0,0,0|2,0,0]=3 179 B8R0.23 CC(C(=O)Cl)OC(=O)C A151625 [0,0,1,0,0,0|2,0,0]=3 180 B8R0.23 CC(C(=O)Cl)OC(=O)C R303922 [0,0,1,0,0,0|2,0,0]=3 181 B8R0.23 CC(C(=O)O)NC(=O)C A105813 [0,0,1,0,0,0|0,0,0]=1 182 B8R0.23 CC(C(=O)O)NC(=O)C A109205 [0,0,1,0,0,0|0,0,0]=1 183 B8R0.23 CC(C(=O)O)NC(=O)C A117196 [0,0,1,0,0,0|0,0,0]=1 184 B8R0.23 CC(C(=O)O)NC(=O)C A427198 [0,0,1,0,0,0|0,0,0]=1 185 B8R0.23 CC(C(=O)O)OC(=O)C A151194 [0,0,1,0,0,0|1,0,0]=2 186 B8R0.23 CC(C(=O)O)OC(=O)C R405630 [0,0,1,0,0,0|1,0,0]=2 187 B8R0.23 CC(C(=O)O)OC(=O)C S161041 [0,0,1,0,0,0|1,0,0]=2 188 B8R0.23 CC(CC(=O)C)C(=O)O A151464 [0,0,1,0,0,0|1,0,0]=2 189 B8R0.23 CC(CC(=O)O)C(=O)C B152315 [0,0,1,0,0,0|3,0,0]=4 190 B8R0.23 CC(CC(=O)O)C(=O)O M101729 [0,0,1,0,0,0|2,0,0]=3 191 B8R0.23 CS(=O)CC(C(=O)O)N M106189 [0,0,1,0,0,0|3,0,0]=4 192 B8R0.28 C(C(=O)Cl)OCC(=O)Cl O159911 [0,0,1,0,0,0|3,0,0]=4 193 B8R0.28 C(C(=O)N)OCC(=O)O A168692 [0,0,1,0,0,0|1,0,0]=2 194 B8R0.28 C(C(=O)O)NCC(=O)O I104451 [0,0,1,0,0,0|2,0,0]=3 195 B8R0.28 C(C(=O)O)OCC(=O)O D155445 [0,0,1,0,0,0|2,0,0]=3 196 B8R0.28 C(C(=O)O)SCC(=O)O T106634 [0,0,1,0,0,0|2,0,0]=3 197 B8R0.28 C(C(=O)[O-])NCC(=O)[O-] S168477 [0,0,1,0,0,0|2,0,1]=4 198 B8R0.28 C(CC(=O)Cl)CC(=O)Cl G109391 [0,0,1,0,0,0|2,0,0]=3 199 B8R0.28 C(CC(=O)N)CC(=O)O A169054 [0,0,1,0,0,0|0,0,0]=1 200 B8R0.28 C(CC(=O)O)CC(=O)O G103515 [0,0,1,0,0,0|1,0,0]=2 201 B8R0.28 C(CC(=O)O)CC(=O)O G103516 [0,0,1,0,0,0|1,0,0]=2 202 B8R0.28 C(CC(=O)O)CC(=O)O G420610 [0,0,1,0,0,0|1,0,0]=2 203 B8R0.28 C(CC(=O)[O-])CC(=O)[O-] D154294 [0,0,1,0,0,0|1,0,1]=3 204 B8R0.28 C(CN=C(N)N)C(=O)O D137194 [0,0,1,0,0,0|2,0,0]=3 205 B8R0.28 C(CNC(=O)N)C(=O)O U170466 [0,0,1,0,0,0|1,0,0]=2 206 B8R0.28 C(CNC(=O)N)C(=O)O U424088 [0,0,1,0,0,0|1,0,0]=2 207 B8R0.28 C(CSC(=N)N)C(=O)O I121960 [0,0,1,0,0,0|2,0,0]=3 208 B8R0.28 CC(=O)CCCC(=O)O O159987 [0,0,1,0,0,0|1,0,0]=2 209 B8R0.28 CC(=O)NCCC(=O)O N133308 [0,0,1,0,0,0|2,0,0]=3 210 B8R0.28 CC(=O)SCCC(=O)O A136318 [0,0,1,0,0,0|2,0,0]=3 211 B8R0.28 CC(C)CCCC(=O)O M158389 [0,0,1,0,0,0|2,0,1]=4 212 B8R0.28 CN(C)CCCC(=O)O D589906 [0,0,1,0,0,0|3,0,0]=4 213 B8R0.28 CN(C)CCCC(=O)O W133561 [0,0,1,0,0,0|3,0,0]=4 214 B8R1.23 C1C(CC1=O)C(=O)O O129102 [0,0,0,0,1,0|1,0,0]=2 215 B8R1.23 C=C1CC(C1)C(=O)O M174562 [0,0,0,0,1,0|2,0,0]=3 216 B8R1.23 CN1CC(C1)C(=O)O M177850 [0,0,0,0,1,0|3,0,0]=4 217 B10R1.13 C1=CC(=O)NC=C1C(=O)O H108017 [0,0,0,0,0,1|0,0,3]=4 218 B10R1.13 C1=CC(=O)NC=C1C(=O)O H108018 [0,0,0,0,0,1|0,0,3]=4 219 B10R1.13 C1=CC(=O)NC=C1C(=O)O H424315 [0,0,0,0,0,1|0,0,3]=4 220 B10R1.13 C1=CC(=O)NN=C1C(=O)O H157422 [0,0,0,0,0,1|0,0,3]=4 221 B10R1.13 C1=CC(=O)NN=C1C(=O)O O349543 [0,0,0,0,0,1|0,0,3]=4 222 B10R1.13 C1CC(=O)CCC1C(=O)O O177831 [0,0,0,0,0,1|1,0,0]=2 223 B10R1.13 C1CC(=O)NN=C1C(=O)O T162653 [0,0,0,0,0,1|0,0,1]=2 224 B10R1.13 C1CC(CCC1C(=O)O)N A124585 [0,0,0,0,0,1|2,0,1]=4 225 B10R1.13 C1CC(CCC1C(=O)O)N C153750 [0,0,0,0,0,1|2,0,1]=4 226 B10R1.13 C1CC(CCC1C(=O)O)N I135100 [0,0,0,0,0,1|2,0,1]=4 227 B10R1.13 C1CC(CCC1C(=O)O)O C154122 [0,0,0,0,0,1|1,0,2]=4 228 B10R1.13 C1CC(CCC1C(=O)O)O H132286 [0,0,0,0,0,1|1,0,2]=4 229 B10R1.13 C1CC(CCC1C(=O)O)O T161443 [0,0,0,0,0,1|1,0,2]=4 230 B10R1.13 C1CC(NCC1O)C(=O)O S176988 [0,0,0,0,0,1|0,0,2]=3 231 B10R1.13 CC(=O)N1CCC(=O)CC1 A117232 [0,0,0,0,0,1|3,0,0]=4 232 B10R1.13 CC1CCC(CC1)C(=O)O M158294 [0,0,0,0,0,1|2,0,1]=4 233 B10R1.13 CC1CCC(CC1)C(=O)O T472827 [0,0,0,0,0,1|2,0,1]=4 234 B10R1.113 C1=CC(=O)NC(=C1)C(=O)O H101722 [0,0,0,0,0,1|0,0,3]=4 235 B10R1.113 C1CC(CC(=O)C1)C(=O)O O191300 [0,0,0,0,0,1|1,0,0]=2 236 B10R1.113 C1CC(CC(C1)N)C(=O)O A133090 [0,0,0,0,0,1|2,0,1]=4 237 B10R1.113 C1CC(CC(C1)N)C(=O)O C153901 [0,0,0,0,0,1|2,0,1]=4 238 B10R1.113 C1CC(CC(C1)O)C(=O)O H157380 [0,0,0,0,0,1|1,0,2]=4 239 B10R1.113 C1CC(NC(=O)C1)C(=O)O O121564 [0,0,0,0,0,1|0,0,0]=1 240 B10R1.113 C1CC(NC(=O)C1)C(=O)O O349934 [0,0,0,0,0,1|0,0,0]=1 241 B10R1.113 CC1=NCCC(N1)C(=O)O E292674 [0,0,0,0,0,1|1,0,0]=2 242 B10R1.113 CC1=NCCC(N1)C(=O)O E305040 [0,0,0,0,0,1|1,0,0]=2 243 B10R1.113 CC1CCCC(C1)C(=O)O M299842 [0,0,0,0,0,1|2,0,1]=4 244 B10R1.113 CC1CCCC(C1)C(=O)O M472837 [0,0,0,0,0,1|2,0,1]=4 245 B10R1.113 CC1CCNC(C1)C(=O)O R194886 [0,0,0,0,0,1|2,0,1]=4 246 B7R0.3 CCC(=O)NCCO N158966 [1,0,1,0,0,0|0,0,1]=3 247 B7R0.4 C#CCCCC(=O)O H111132 [1,0,1,0,0,0|1,0,1]=4 248 B7R0.4 C(CC#N)CC(=O)O C184246 [1,0,1,0,0,0|0,0,2]=4 249 B7R0.4 C(CCBr)CC(=O)O B106966 [1,0,1,0,0,0|1,0,1]=4 250 B7R0.4 C(CCCl)CC(=O)O C153468 [1,0,1,0,0,0|1,0,1]=4 251 B7R0.4 C(CCN)CC(=O)O A107493 [1,0,1,0,0,0|0,0,1]=3 252 B7R0.4 C(CCN)CC(=O)O A151151 [1,0,1,0,0,0|0,0,1]=3 253 B7R0.4 C(CCN)CC(=O)O A151349 [1,0,1,0,0,0|0,0,1]=3 254 B7R0.4 C(CCN)CC(=O)O A491891 [1,0,1,0,0,0|0,0,1]=3 255 B7R0.4 C(CCN)CC(=O)O A491894 [1,0,1,0,0,0|0,0,1]=3 256 B7R0.4 C(CCO)CC(=O)[O-] H184096 [1,0,1,0,0,0|1,0,1]=4 257 B7R0.4 C(CNCC(=O)O)N A124646 [1,0,1,0,0,0|1,0,1]=4 258 B7R0.4 C=CCCCC(=O)O H157078 [1,0,1,0,0,0|1,0,0]=3 259 B7R0.4 CCC=CCC(=O)O H101494 [1,0,1,0,0,0|1,0,0]=3 260 B7R0.4 CCCCCC(=O)N H157108 [1,0,1,0,0,0|1,0,1]=4 261 B7R0.4 CCCCCC(=O)O H103630 [1,0,1,0,0,0|1,0,1]=4 262 B7R0.4 CCCCCC(=O)O H103631 [1,0,1,0,0,0|1,0,1]=4 263 B7R0.4 CCCCCC(=O)O H103632 [1,0,1,0,0,0|1,0,1]=4 264 B7R0.4 CCCCCC(=O)O H278778 [1,0,1,0,0,0|1,0,1]=4 265 B7R0.4 CCCCCC(=O)O H432079 [1,0,1,0,0,0|1,0,1]=4 266 B7R0.4 CCOCCC(=O)O E156172 [1,0,1,0,0,0|2,0,0]=4 267 B7R0.4 CNCCCC(=O)O M276212 [1,0,1,0,0,0|2,0,0]=4 268 B7R0.4 CNCCCC(=O)O M397624 [1,0,1,0,0,0|2,0,0]=4 269 B7R0.4 COCCCC(=O)O M192558 [1,0,1,0,0,0|2,0,0]=4 270 B7R0.5 C#CCC(C(=O)O)N D133969 [1,0,1,0,0,0|0,0,2]=4 271 B7R0.5 C#CCC(C(=O)O)N R192202 [1,0,1,0,0,0|0,0,2]=4 272 B7R0.5 C#CCC(C(=O)O)N R304808 [1,0,1,0,0,0|0,0,2]=4 273 B7R0.5 C#CCC(C(=O)O)N S168837 [1,0,1,0,0,0|0,0,2]=4 274 B7R0.5 C(CBr)C(C(=O)O)N A101191 [1,0,1,0,0,0|1,0,0]=3 275 B7R0.5 C(CN)C(C(=O)O)N D102446 [1,0,1,0,0,0|1,0,0]=3 276 B7R0.5 C(CN)C(C(=O)O)N D113499 [1,0,1,0,0,0|1,0,0]=3 277 B7R0.5 C(CN)C(C(=O)O)N D117019 [1,0,1,0,0,0|1,0,0]=3 278 B7R0.5 C(CN)C(C(=O)O)O H181248 [1,0,1,0,0,0|2,0,0]=4 279 B7R0.5 C(CN)C(C(=O)O)O S161042 [1,0,1,0,0,0|2,0,0]=4 280 B7R0.5 C(CO)C(C(=O)O)N H100541 [1,0,1,0,0,0|0,0,1]=3 281 B7R0.5 C(CO)C(C(=O)O)N H101557 [1,0,1,0,0,0|0,0,1]=3 282 B7R0.5 C(CO)C(C(=O)O)N H105430 [1,0,1,0,0,0|0,0,1]=3 283 B7R0.5 C(CO)C(C(=O)O)N L425384 [1,0,1,0,0,0|0,0,1]=3 284 B7R0.5 C(CS)C(C(=O)O)N H106297 [1,0,1,0,0,0|0,1,0]=3 285 B7R0.5 C(CS)C(C(=O)O)N L134501 [1,0,1,0,0,0|0,1,0]=3 286 B7R0.5 C=CCC(C(=O)O)N A115225 [1,0,1,0,0,0|0,0,1]=3 287 B7R0.5 C=CCC(C(=O)O)N D101189 [1,0,1,0,0,0|0,0,1]=3 288 B7R0.5 C=CCC(C(=O)O)N D107871 [1,0,1,0,0,0|0,0,1]=3 289 B7R0.5 C=CCC(C(=O)O)N S101123 [1,0,1,0,0,0|0,0,1]=3 290 B7R0.5 C=CCC(C(=O)O)N S161223 [1,0,1,0,0,0|0,0,1]=3 291 B7R0.5 CC(C(=O)O)NC=O N159048 [1,0,1,0,0,0|0,0,0]=2 292 B7R0.5 CC(CC=C)C(=O)O M111848 [1,0,1,0,0,0|1,0,1]=4 293 B7R0.5 CCCC(C(=O)O)Br B152768 [1,0,1,0,0,0|1,0,1]=4 294 B7R0.5 CCCC(C(=O)O)N N100542 [1,0,1,0,0,0|0,0,1]=3 295 B7R0.5 CCCC(C(=O)O)N N106191 [1,0,1,0,0,0|0,0,1]=3 296 B7R0.5 CCCC(C(=O)O)N N106215 [1,0,1,0,0,0|0,0,1]=3 297 B7R0.5 CCCC(C(=O)O)O S193305 [1,0,1,0,0,0|1,0,1]=4 298 B7R0.5 CCCC(C)C(=O)O B300596 [1,0,1,0,0,0|1,0,1]=4 299 B7R0.5 CCCC(C)C(=O)O M117868 [1,0,1,0,0,0|1,0,1]=4 300 B7R0.5 CCCC(C)C(=O)O M427193 [1,0,1,0,0,0|1,0,1]=4 301 B7R0.5 CCSC(C)C(=O)O E168418 [1,0,1,0,0,0|1,0,1]=4 302 B7R0.5 CNCC(C(=O)O)N S132658 [1,0,1,0,0,0|1,0,1]=4 303 B7R0.5 COCC(C(=O)O)N S135785 [1,0,1,0,0,0|1,0,1]=4 304 B7R0.5 CSCC(C(=O)O)N M116973 [1,0,1,0,0,0|1,0,1]=4 305 B7R0.5 C[Se]CC(C(=O)O)N S161277 [1,0,1,0,0,0|1,0,1]=4 306 B7R0.6 C(C(=O)O)NC(=O)N H157226 [1,0,1,0,0,0|1,0,0]=3 307 B7R0.6 C(CC(=O)O)C(=O)O P111885 [1,0,1,0,0,0|2,0,0]=4 308 B7R0.6 C(CC(=O)O)C(=O)O S108852 [1,0,1,0,0,0|2,0,0]=4 309 B7R0.6 C(CC(=O)O)C(=O)O S108853 [1,0,1,0,0,0|2,0,0]=4 310 B7R0.6 C(CC(=O)O)C(=O)O S108854 [1,0,1,0,0,0|2,0,0]=4 311 B7R0.6 C(CC(=O)O)C(=O)O S108855 [1,0,1,0,0,0|2,0,0]=4 312 B7R0.6 C(CC(=O)O)C(=O)O S108856 [1,0,1,0,0,0|2,0,0]=4 313 B7R0.6 C(CC(=O)O)C(=O)O S303059 [1,0,1,0,0,0|2,0,0]=4 314 B7R0.6 C(CC(=O)O)C(=O)O S346179 [1,0,1,0,0,0|2,0,0]=4 315 B7R0.6 C(CC(=O)O)C(=O)O S420589 [1,0,1,0,0,0|2,0,0]=4 316 B7R0.6 C(CC(=O)O)C(=O)O S431423 [1,0,1,0,0,0|2,0,0]=4 317 B7R0.6 C(CC(=O)O)C(=O)O S431424 [1,0,1,0,0,0|2,0,0]=4 318 B7R0.6 C(CC(=O)O)C(=O)O S472090 [1,0,1,0,0,0|2,0,0]=4 319 B7R0.6 C(CC(=O)[O-])C(=O)O M158056 [1,0,1,0,0,0|2,0,0]=4 320 B7R0.6 CC(=O)CCC(=O)C H106697 [1,0,1,0,0,0|2,0,0]=4 321 B7R0.6 CC(=O)CCC(=O)C H106698 [1,0,1,0,0,0|2,0,0]=4 322 B7R0.6 CC(=O)CCC(=O)C H106699 [1,0,1,0,0,0|2,0,0]=4 323 B7R0.6 CC(=O)CCC(=O)O L104281 [1,0,1,0,0,0|1,0,0]=3 324 B7R0.6 CC(=O)CCC(=O)O L278641 [1,0,1,0,0,0|1,0,0]=3 325 B7R0.6 CC(=O)CCC(=O)O L298748 [1,0,1,0,0,0|1,0,0]=3 326 B7R0.6 CC(=O)CCC(=O)O L421026 [1,0,1,0,0,0|1,0,0]=3 327 B7R0.6 CC(=O)COC(=O)C A151657 [1,0,1,0,0,0|2,0,0]=4 328 B7R0.6 CC(=O)NCC(=O)O A103973 [1,0,1,0,0,0|0,0,0]=2 329 B7R0.6 CC(=O)OCC(=O)Cl A100732 [1,0,1,0,0,0|2,0,0]=4 330 B7R0.6 CC(=O)OCC(=O)O A167143 [1,0,1,0,0,0|1,0,0]=3 331 B7R0.6 CC(=O)SCC(=O)O S131714 [1,0,1,0,0,0|1,0,0]=3 332 B7R0.6 CC(=S)NCC(=O)O N159832 [1,0,1,0,0,0|0,1,0]=3 333 B7R0.15 CCC(CC)C(=O)O E105668 [1,0,1,0,0,0|1,0,1]=4 334 B7R0.15 CCC(CC)C(=O)O E105669 [1,0,1,0,0,0|1,0,1]=4 335 B7R1.1 C1CC(NC1)CO P106015 [2,0,0,0,0,0|0,0,2]=4 336 B7R1.1 C1CC(NC1)CO P117145 [2,0,0,0,0,0|0,0,2]=4 337 B7R1.1 C1CC(NC1)CO P133858 [2,0,0,0,0,0|0,0,2]=4 338 B7R1.1 C1CC(OC1)C=O T479472 [2,0,0,0,0,0|1,0,1]=4 339 B7R1.1 C1CCC(C1)C=O C122650 [2,0,0,0,0,0|1,0,1]=4 340 B7R1.1 C1COCC1C=O T304657 [2,0,0,0,0,0|2,0,0]=4 341 B7R1.2 C1C(=O)NC(=O)N1 H100923 [2,0,0,0,0,0|1,0,1]=4 342 B7R1.2 C1C(=O)NC(=O)S1 T109725 [2,0,0,0,0,0|1,0,1]=4 343 B7R1.2 C1C(CNC1=O)O H119311 [2,0,0,0,0,0|2,0,0]=4 344 B7R1.2 C1C(CNC1=O)O H119312 [2,0,0,0,0,0|2,0,0]=4 345 B7R1.2 C1C(CNC1=O)O H183207 [2,0,0,0,0,0|2,0,0]=4 346 B7R1.2 C1C(COC1=O)O H107941 [2,0,0,0,0,0|2,0,0]=4 347 B7R1.2 C1CC(=O)CC1=O C138777 [2,0,0,0,0,0|1,0,1]=4 348 B7R1.2 C1CC(=O)NC1=O S104077 [2,0,0,0,0,0|0,0,1]=3 349 B7R1.2 C1CC(=O)NC1=O S104079 [2,0,0,0,0,0|0,0,1]=3 350 B7R1.2 C1CC(=O)OC1=O S104823 [2,0,0,0,0,0|1,0,1]=4 351 B7R1.2 C1CC(=O)OC1=O S104824 [2,0,0,0,0,0|1,0,1]=4 352 B7R1.2 CC1CCC(=O)C1 M113659 [2,0,0,0,0,0|1,0,1]=4 353 B7R1.2 CC1CCC(=O)N1 M158429 [2,0,0,0,0,0|0,0,1]=3 354 B7R1.2 CC1CCC(=O)O1 V106294 [2,0,0,0,0,0|1,0,1]=4 355 B9R0.7 C(C(C(=O)O)N)NC(=O)N L344148 [0,1,1,0,0,0|1,0,0]=3 356 B9R0.7 C(CC(=O)N)C(C(=O)N)N L355054 [0,1,1,0,0,0|1,0,0]=3 357 B9R0.7 C(CC(=O)N)C(C(=O)O)N D107632 [0,1,1,0,0,0|0,0,0]=2 358 B9R0.7 C(CC(=O)N)C(C(=O)O)N D424964 [0,1,1,0,0,0|0,0,0]=2 359 B9R0.7 C(CC(=O)N)C(C(=O)O)N D425535 [0,1,1,0,0,0|0,0,0]=2 360 B9R0.7 C(CC(=O)N)C(C(=O)O)N G105425 [0,1,1,0,0,0|0,0,0]=2 361 B9R0.7 C(CC(=O)N)C(C(=O)O)N L424801 [0,1,1,0,0,0|0,0,0]=2 362 B9R0.7 C(CC(=O)N)C(C(=O)O)N L432948 [0,1,1,0,0,0|0,0,0]=2 363 B9R0.7 C(CC(=O)N)C(C(=O)O)N L471811 [0,1,1,0,0,0|0,0,0]=2 364 B9R0.7 C(CC(=O)N)C(C(=O)O)N S161022 [0,1,1,0,0,0|0,0,0]=2 365 B9R0.7 C(CC(=O)O)C(=O)C(=O)O K105570 [0,1,1,0,0,0|1,0,1]=4 366 B9R0.7 C(CC(=O)O)C(=O)C(=O)O K105571 [0,1,1,0,0,0|1,0,1]=4 367 B9R0.7 C(CC(=O)O)C(=O)C(=O)O K423350 [0,1,1,0,0,0|1,0,1]=4 368 B9R0.7 C(CC(=O)O)C(C(=O)O)N A590090 [0,1,1,0,0,0|0,0,0]=2 369 B9R0.7 C(CC(=O)O)C(C(=O)O)N G100444 [0,1,1,0,0,0|0,0,0]=2 370 B9R0.7 C(CC(=O)O)C(C(=O)O)N G103978 [0,1,1,0,0,0|0,0,0]=2 371 B9R0.7 C(CC(=O)O)C(C(=O)O)N G103979 [0,1,1,0,0,0|0,0,0]=2 372 B9R0.7 C(CC(=O)O)C(C(=O)O)N G107510 [0,1,1,0,0,0|0,0,0]=2 373 B9R0.7 C(CC(=O)O)C(C(=O)O)N G111546 [0,1,1,0,0,0|0,0,0]=2 374 B9R0.7 C(CC(=O)O)C(C(=O)O)N G111548 [0,1,1,0,0,0|0,0,0]=2 375 B9R0.7 C(CC(=O)O)C(C(=O)O)N G113196 [0,1,1,0,0,0|0,0,0]=2 376 B9R0.7 C(CC(=O)O)C(C(=O)O)N G117739 [0,1,1,0,0,0|0,0,0]=2 377 B9R0.7 C(CC(=O)O)C(C(=O)O)N G301751 [0,1,1,0,0,0|0,0,0]=2 378 B9R0.7 C(CC(=O)O)C(C(=O)O)N L424802 [0,1,1,0,0,0|0,0,0]=2 379 B9R0.7 C(CC(=O)O)C(C(=O)O)N P420080 [0,1,1,0,0,0|0,0,0]=2 380 B9R0.7 C(CC(=O)O)C(C(=O)O)N S161021 [0,1,1,0,0,0|0,0,0]=2 381 B9R0.7 C(CC(=O)[O-])C(C(=O)O)N L355121 [0,1,1,0,0,0|0,0,0]=2 382 B9R0.7 C(CC(=O)[O-])C(C(=O)O)N L478518 [0,1,1,0,0,0|0,0,0]=2 383 B9R0.7 C(CC(=O)[O-])C(C(=O)O)N S108801 [0,1,1,0,0,0|0,0,0]=2 384 B9R0.7 C(CC(=O)[O-])C(C(=O)O)N S108802 [0,1,1,0,0,0|0,0,0]=2 385 B9R0.7 C(CC(=O)[O-])C(C(=O)[O-])N L465222 [0,1,1,0,0,0|0,0,1]=3 386 B9R0.7 C(CC(=O)[O-])C(C(=O)[O-])O D420421 [0,1,1,0,0,0|1,0,1]=4 387 B9R0.7 C(CC(=O)[O-])C(C(=O)[O-])O S135663 [0,1,1,0,0,0|1,0,1]=4 388 B9R0.7 C(CC(=O)[O-])C(C(=O)[O-])O S137414 [0,1,1,0,0,0|1,0,1]=4 389 B9R0.7 CC(=O)OCC(C(=O)O)N O159915 [0,1,1,0,0,0|1,0,0]=3 390 B9R0.7 CC(=O)OCC(C(=O)O)N O303851 [0,1,1,0,0,0|1,0,0]=3 391 B9R0.7 CC(CCC(=O)O)C(=O)O M136432 [0,1,1,0,0,0|1,0,0]=3 392 B9R0.7 CS(=O)CCC(C(=O)O)N L134616 [0,1,1,0,0,0|1,0,0]=3 393 B9R0.7 CS(=O)CCC(C(=O)O)N S161195 [0,1,1,0,0,0|1,0,0]=3 394 B9R0.7 C[S+](C)CCC(C(=O)O)N L354322 [0,1,1,0,0,0|2,0,0]=4 395 B9R0.7 C[S+](C)CCC(C(=O)O)N S161187 [0,1,1,0,0,0|2,0,0]=4 396 B9R0.8 CCCCC(C(=O)OC)N D134849 [0,1,1,0,0,0|1,0,1]=4 397 B9R0.8 COC(=O)C(CCCN)N O116997 [0,1,1,0,0,0|1,0,1]=4 398 B9R0.8 COC(=O)C(CCSC)N M109222 [0,1,1,0,0,0|2,0,0]=4 399 B9R0.8 COC(=O)C(CCSC)N M587493 [0,1,1,0,0,0|2,0,0]=4 400 B9R0.47 C#CCSCC(C(=O)O)N R183709 [0,1,1,0,0,0|1,0,1]=4 401 B9R0.47 C(CCN)CC(C(=O)O)N D139442 [0,1,1,0,0,0|1,0,1]=4 402 B9R0.47 C(CCN)CC(C(=O)O)N D352421 [0,1,1,0,0,0|1,0,1]=4 403 B9R0.47 C(CCN)CC(C(=O)O)N D420109 [0,1,1,0,0,0|1,0,1]=4 404 B9R0.47 C(CCN)CC(C(=O)O)N L103479 [0,1,1,0,0,0|1,0,1]=4 405 B9R0.47 C(CCN)CC(C(=O)O)N L105432 [0,1,1,0,0,0|1,0,1]=4 406 B9R0.47 C(CCN)CC(C(=O)O)N L109219 [0,1,1,0,0,0|1,0,1]=4 407 B9R0.47 C(CCN)CC(C(=O)O)N L111313 [0,1,1,0,0,0|1,0,1]=4 408 B9R0.47 C(CCN)CC(C(=O)O)N L113005 [0,1,1,0,0,0|1,0,1]=4 409 B9R0.47 C(CCN)CC(C(=O)O)N L113006 [0,1,1,0,0,0|1,0,1]=4 410 B9R0.47 C(CCN)CC(C(=O)O)N L116990 [0,1,1,0,0,0|1,0,1]=4 411 B9R0.47 C(CCN)CC(C(=O)O)N L117216 [0,1,1,0,0,0|1,0,1]=4 412 B9R0.47 C(CCN)CC(C(=O)O)N L192467 [0,1,1,0,0,0|1,0,1]=4 413 B9R0.47 C(CCN)CC(C(=O)O)N L424803 [0,1,1,0,0,0|1,0,1]=4 414 B9R0.47 C(CCN)CC(C(=O)O)N L425318 [0,1,1,0,0,0|1,0,1]=4 415 B9R0.47 C(CCN)CC(C(=O)O)N L478519 [0,1,1,0,0,0|1,0,1]=4 416 B9R0.47 C(CCN)CC(C(=O)O)N L598932 [0,1,1,0,0,0|1,0,1]=4 417 B9R0.47 C(CCN)CC(C(=O)O)N P477773 [0,1,1,0,0,0|1,0,1]=4 418 B9R0.47 C(CCN)CC(C(=O)O)N P477795 [0,1,1,0,0,0|1,0,1]=4 419 B9R0.47 C(CCN)CC(C(=O)O)N P477809 [0,1,1,0,0,0|1,0,1]=4 420 B9R0.47 C(CCN)CC(C(=O)O)N S133419 [0,1,1,0,0,0|1,0,1]=4 421 B9R0.47 C(CCN)CC(C(=O)O)N S161260 [0,1,1,0,0,0|1,0,1]=4 422 B9R0.47 C(CCN)CC(C(=O)O)N S193835 [0,1,1,0,0,0|1,0,1]=4 423 B9R0.47 C(CN=[N+]=[N-])C(C(=O)O)N L287058 [0,1,1,0,0,0|2,0,0]=4 424 B9R0.47 C(CSCC(C(=O)O)N)N S170219 [0,1,1,0,0,0|1,0,1]=4 425 B9R0.47 C=CCSCC(C(=O)O)N I137523 [0,1,1,0,0,0|1,0,0]=3 426 B9R0.47 CCCCCC(C(=O)O)N D137428 [0,1,1,0,0,0|1,0,1]=4 427 B9R0.47 CCCCCC(C(=O)O)N S193453 [0,1,1,0,0,0|1,0,1]=4 428 B9R0.47 CCSCCC(C(=O)O)N E117217 [0,1,1,0,0,0|1,0,1]=4 429 B9R0.47 CCSCCC(C(=O)O)N E117218 [0,1,1,0,0,0|1,0,1]=4 430 B9R0.23 CN(CC(=O)O)C(=O)CN G121423 [0,1,1,0,0,0|1,0,0]=3 431 B9R0.23 COC(=O)C(CC(=O)O)N A116967 [0,1,1,0,0,0|2,0,0]=4 432 B9R0.23 COC(=O)C(CC(=O)O)N D351608 [0,1,1,0,0,0|2,0,0]=4 433 B9R0.23 COC(=O)C(CC(=O)O)N H185839 [0,1,1,0,0,0|2,0,0]=4 434 B9R0.24 COC(=O)CCC(=O)CN M158394 [0,1,1,0,0,0|2,0,0]=4 435 B9R0.24 COC(=O)CCC(=O)CN M426001 [0,1,1,0,0,0|2,0,0]=4 436 B9R0.24 COC(=O)CCC(=O)OC D103952 [0,1,1,0,0,0|2,0,0]=4 437 B9R0.24 COC(=O)CCC(=O)OC D103953 [0,1,1,0,0,0|2,0,0]=4 438 B9R0.48 CCOC(=O)C=CC(=O)O M157991 [0,1,1,0,0,0|1,0,1]=4 439 B9R0.48 CCOC(=O)C=CC(=O)O Z135126 [0,1,1,0,0,0|1,0,1]=4 440 B9R0.48 CCOC(=O)CCC(=O)C E117674 [0,1,1,0,0,0|2,0,0]=4 441 B9R0.48 CCOC(=O)CCC(=O)Cl E131894 [0,1,1,0,0,0|2,0,0]=4 442 B9R0.48 CCOC(=O)CCC(=O)O M102994 [0,1,1,0,0,0|1,0,0]=3 443 B9R0.33 CC(C)C(C(=O)O)NC=O N303707 [0,1,1,0,0,0|0,0,0]=2 444 B9R0.39 CC(=O)NC(CO)C(=O)O N181909 [0,1,1,0,0,0|1,0,0]=3 445 B9R0.39 CC(=O)NC(CS)C(=O)N N170064 [0,1,1,0,0,0|2,0,0]=4 446 B9R0.39 CC(=O)NC(CS)C(=O)O A105420 [0,1,1,0,0,0|1,0,0]=3 447 B9R0.39 CC(=O)NC(CS)C(=O)O A105421 [0,1,1,0,0,0|1,0,0]=3 448 B9R0.39 CC(=O)NC(CS)C(=O)O A105422 [0,1,1,0,0,0|1,0,0]=3 449 B9R0.39 CC(=O)NC(CS)C(=O)O S588470 [0,1,1,0,0,0|1,0,0]=3 450 B9R0.39 CC(=O)NC(CS)C(O)=O A408248 [0,1,1,0,0,0|1,0,0]=3 451 B9R0.39 CCC(C(=O)O)NC(=O)C N159750 [0,1,1,0,0,0|0,0,0]=2 452 B9R0.39 CNC(CC(=O)O)C(=O)O N129532 [0,1,1,0,0,0|2,0,0]=4 453 B9R0.39 CNC(CC(=O)O)C(=O)O N131805 [0,1,1,0,0,0|2,0,0]=4 454 B9R0.39 CNC(CC(=O)O)C(=O)O N276566 [0,1,1,0,0,0|2,0,0]=4 455 B9R0.39 CNC(CC(=O)O)C(=O)O N338153 [0,1,1,0,0,0|2,0,0]=4 456 B9R0.39 CNC(CC(O)=O)C(O)=O N407747 [0,1,1,0,0,0|2,0,0]=4 457 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl A151622 [0,1,1,0,0,0|2,0,0]=4 458 B9R0.11 CC(C)(CC(=O)O)C(=O)O D107306 [0,1,1,0,0,0|2,0,0]=4 459 B9R0.79 CC(C(C(=O)O)N)C(=O)O D137663 [0,1,1,0,0,0|2,0,0]=4 460 B9R0.79 CC(C(C)C(=O)O)C(=O)O D167070 [0,1,1,0,0,0|2,0,0]=4 461 B9R0.79 CC(C(C)C(=O)O)C(=O)O M344284 [0,1,1,0,0,0|2,0,0]=4 462 B9R0.1 C=CC(=O)OCCC(=O)O C303186 [0,1,1,0,0,0|2,0,0]=4 463 B9R0.1 CC(=O)CCCC(=O)OC M299485 [0,1,1,0,0,0|1,0,0]=3 464 B9R0.1 COC(=O)CCCC(=O)Cl G104122 [0,1,1,0,0,0|1,0,0]=3 465 B9R0.1 COC(=O)CCCC(=O)O M102986 [0,1,1,0,0,0|1,0,0]=3 466 B9R0.1 COC(=O)CCC[N+](=O)[O-] N131960 [0,1,1,0,0,0|2,0,0]=4 467 B9R0.53 C(C(=O)CC(=O)O)C(=O)O A106799 [0,1,1,0,0,0|1,0,1]=4 468 B9R0.53 C(C(=O)CC(=O)O)C(=O)O A424629 [0,1,1,0,0,0|1,0,1]=4 469 B9R0.53 C(C(CC(=O)O)N)C(=O)O A191855 [0,1,1,0,0,0|1,0,0]=3 470 B9R0.53 C(C(CC(=O)O)N)C(=O)O G404504 [0,1,1,0,0,0|1,0,0]=3 471 B9R0.53 CC(CC(=O)O)CC(=O)O M158378 [0,1,1,0,0,0|1,0,0]=3 472 B9R0.53 CC(CC(=O)O)CC(=O)O M425178 [0,1,1,0,0,0|1,0,0]=3 473 B9R0.53 CN(CC(=O)O)CC(=O)O M129189 [0,1,1,0,0,0|2,0,0]=4 474 B9R1.11 COC(=O)C1CC=CC1 M135200 [1,1,0,0,0,0|1,0,1]=4 475 B9R1.11 COC(=O)C1CCCC1 M158004 [1,1,0,0,0,0|1,0,1]=4 476 B9R1.11 COC(=O)C1CCCN1 P107637 [1,1,0,0,0,0|0,0,1]=3 477 B9R1.11 COC(=O)C1CCCN1 P109007 [1,1,0,0,0,0|0,0,1]=3 478 B9R1.11 COC(=O)C1CCCO1 M158460 [1,1,0,0,0,0|1,0,1]=4 479 B9R1.11 COC(=O)C1CCNC1 M172004 [1,1,0,0,0,0|2,0,0]=4 480 B9R1.11 COC(=O)C1CCNC1 M177835 [1,1,0,0,0,0|2,0,0]=4 481 B9R1.11 COC(=O)C1CCOC1 M176720 [1,1,0,0,0,0|2,0,0]=4 482 B9R1.11 COC(=O)C1NCCS1 M169641 [1,1,0,0,0,0|1,0,1]=4 483 B9R1.41 C1CNC(C1O)C(=O)O S176477 [1,1,0,0,0,0|0,0,1]=3 484 B9R1.41 CN1CCCC1C(=O)O M101560 [1,1,0,0,0,0|0,0,1]=3 485 B9R1.41 CN1CCCC1C(=O)O N170507 [1,1,0,0,0,0|0,0,1]=3 486 B9R1.163 C1CCC(C1)(C(=O)O)N A151472 [1,1,0,0,0,0|1,0,1]=4 487 B9R1.163 C1CCC(C1)(C(=O)O)O H181982 [1,1,0,0,0,0|1,0,1]=4 488 B9R1.163 CC1(CCCN1)C(=O)O A151336 [1,1,0,0,0,0|0,0,1]=3 489 B9R1.163 CC1(CCCN1)C(=O)O M535955 [1,1,0,0,0,0|0,0,1]=3 490 B9R1.163 CC1(CCCN1)C(=O)O R589748 [1,1,0,0,0,0|0,0,1]=3 491 B9R1.163 CC1(CCCN1)C(=O)O S174369 [1,1,0,0,0,0|0,0,1]=3 492 B9R1.82 COC(=O)C1CC(=O)C1 M589916 [0,1,0,0,1,0|1,0,0]=3 493 B11R1.3 C1CN(CCC1C(=O)O)C=O F139309 [0,1,0,0,0,1|2,0,0]=4 494 B11R1.22 COC(=O)C1CCC(=O)CC1 M194293 [0,1,0,0,0,1|1,0,0]=3 495 B11R1.727 C1CS(=O)(=O)CCC1C(=O)O D177035 [0,1,0,0,0,1|2,0,0]=4 496 B11R1.645 C(C1C(=O)NC(=O)N1)C(=O)O H113361 [0,1,0,0,0,1|1,0,1]=4 497 B11R1.23 COC(=O)C1CCCC(=O)C1 O190541 [0,1,0,0,0,1|1,0,0]=3 498 B11R1.23 COC(=O)C1CCNC(=O)C1 M175906 [0,1,0,0,0,1|1,0,0]=3 499 B11R1.74 C1C(CC(=O)CC1=O)C(=O)O D184501 [0,1,0,0,0,1|1,0,0]=3 500 B11R1.74 C1C(NC(=O)NC1=O)C(=O)O D338632 [0,1,0,0,0,1|0,0,1]=3 501 B11R1.74 C1C(NC(=O)NC1=O)C(=O)O L424981 [0,1,0,0,0,1|0,0,1]=3 502 B11R1.74 C1C(NC(=O)NC1=O)C(=O)O S139053 [0,1,0,0,0,1|0,0,1]=3 503 B11R1.167 CC1=NCC(C(N1)C(=O)O)O H344938 [0,1,0,0,0,1|1,0,0]=3 504 B11R1.15 CCOC(=O)C1CCC(=O)N1 E133568 [0,2,0,0,0,0|0,0,0]=2 505 B11R1.15 CCOC(=O)C1CCC(=O)N1 E472587 [0,2,0,0,0,0|0,0,0]=2 506 B11R1.15 CCOC(=O)N1CCC(=O)C1 E174345 [0,2,0,0,0,0|2,0,0]=4 507 B11R1.175 C1C(NC(S1)C(=O)O)C(=O)O T162357 [0,2,0,0,0,0|1,0,1]=4 508 B9R1.6 C1CC(CC=C1)C(=O)O C102409 [0,0,1,1,0,0|2,0,0]=4 509 B9R1.6 C1CC(CC=C1)C(=O)O R176823 [0,0,1,1,0,0|2,0,0]=4 510 B9R1.6 C1CC(CC=C1)C(=O)O S161048 [0,0,1,1,0,0|2,0,0]=4 511 B9R1.6 C1CCNC(C1)C(=O)O D331240 [0,0,1,1,0,0|1,0,1]=4 512 B9R1.6 C1CCNC(C1)C(=O)O D358401 [0,0,1,1,0,0|1,0,1]=4 513 B9R1.6 C1CCNC(C1)C(=O)O D424577 [0,0,1,1,0,0|1,0,1]=4 514 B9R1.6 C1CCNC(C1)C(=O)O H100528 [0,0,1,1,0,0|1,0,1]=4 515 B9R1.6 C1CCNC(C1)C(=O)O P101393 [0,0,1,1,0,0|1,0,1]=4 516 B9R1.6 C1CCNC(C1)C(=O)O P106214 [0,0,1,1,0,0|1,0,1]=4 517 B9R1.6 C1CCNC(C1)C(=O)O S136371 [0,0,1,1,0,0|1,0,1]=4 518 B9R1.6 C1CCNC(C1)C(=O)O S192036 [0,0,1,1,0,0|1,0,1]=4 519 B9R1.69 C1CC(=O)NC(=O)C1Br B589701 [0,0,1,1,0,0|2,0,0]=4 520 B9R1.69 C1CC(=O)NC(=O)C1N A175882 [0,0,1,1,0,0|1,0,0]=3 521 B9R1.69 C1CC(=O)NC(=O)C1N A303287 [0,0,1,1,0,0|1,0,0]=3 522 B9R1.69 C1CC(=O)NC(=O)C1N A588312 [0,0,1,1,0,0|1,0,0]=3 523 B9R1.69 C1CC(=O)NC(=O)C1N S588414 [0,0,1,1,0,0|1,0,0]=3 524 B9R1.112 C1CC1CC(C(=O)O)N C117163 [0,0,1,1,0,0|1,0,1]=4 525 B9R1.112 C1CC1CC(C(=O)O)N C117208 [0,0,1,1,0,0|1,0,1]=4 526 B9R1.161 C1C(C1C(=O)O)C(=O)O C332473 [0,0,1,1,0,0|2,0,0]=4 527 B9R2.39 C1C2C=CC1NC2=O A101412 [1,0,0,1,0,0|1,0,0]=3 528 B9R2.39 C1C2C=CC1NC2=O I166912 [1,0,0,1,0,0|1,0,0]=3 529 B9R2.39 C1C2C=CC1NC2=O R304652 [1,0,0,1,0,0|1,0,0]=3 530 B11R2.139 C12C(NC(=O)N1)NC(=O)N2 G113447 [0,0,0,1,0,1|2,0,0]=4 531 B11R2.139 C1C2CC(=O)CC2CC1=O I170737 [0,0,0,1,0,1|2,0,0]=4 532 B11R2.139 C1C2CC(=O)CC2CC1=O T590061 [0,0,0,1,0,1|2,0,0]=4 533 B7R0.16 C(C(=O)O)(C(=O)O)N A179126 [0,0,1,0,1,0|2,0,0]=4 534 B7R0.16 C(C(=O)O)(C(=O)O)O T137374 [0,0,1,0,1,0|2,0,0]=4 535 B7R0.16 CC(=O)C(C(=O)C)Cl C153944 [0,0,1,0,1,0|2,0,0]=4 536 B7R0.16 CC(C(=O)O)C(=O)O M158074 [0,0,1,0,1,0|1,0,0]=3 537 B7R1.10 C1C(CC1=O)CO H175239 [1,0,0,0,1,0|1,0,1]=4 538 B7R1.18 C1C(CN1)C(=O)O A103105 [1,0,0,0,1,0|1,0,1]=4 539 B7R1.18 C1C(CO1)C(=O)O O166062 [1,0,0,0,1,0|1,0,1]=4 540 B7R1.18 C1CC(C1)C(=O)Cl C170618 [1,0,0,0,1,0|1,0,1]=4 541 B7R1.18 C1CC(C1)C(=O)O C120879 [1,0,0,0,1,0|0,0,1]=3 542 B7R1.18 C1CNC1C(=O)O A124088 [1,0,0,0,1,0|0,0,0]=2 543 B7R1.18 C1CNC1C(=O)O A175896 [1,0,0,0,1,0|0,0,0]=2 544 B7R1.18 C1CNC1C(=O)O R177416 [1,0,0,0,1,0|0,0,0]=2 545 B7R1.18 CC(=O)C1CCC1 A151658 [1,0,0,0,1,0|1,0,1]=4 546 B7R1.12 C1C(C1F)C(=O)O F191156 [0,0,0,0,2,0|1,0,1]=4 547 B7R1.12 C1C(C1F)C(=O)O R586886 [0,0,0,0,2,0|1,0,1]=4 548 B7R1.12 C1C(C1F)C(=O)O R587591 [0,0,0,0,2,0|1,0,1]=4 549 B7R1.12 C1C(C1F)C(=O)O S587590 [0,0,0,0,2,0|1,0,1]=4 550 B7R1.12 CC1CC1C(=O)O M169350 [0,0,0,0,2,0|1,0,1]=4 551 B9R0.4 CCCCC(CC(=O)O)N A165644 [0,0,1,0,0,1|1,0,1]=4 552 B9R0.55 C(C(=O)O)SSCC(=O)O D113563 [0,0,1,0,0,1|2,0,0]=4 553 B9R0.55 C(C=CCC(=O)O)C(=O)O T162070 [0,0,1,0,0,1|1,0,1]=4 554 B9R0.55 C(CC(=O)O)CN=C(N)N G300266 [0,0,1,0,0,1|1,0,0]=3 555 B9R0.55 C(CC(=O)O)CN=C(N)N G424089 [0,0,1,0,0,1|1,0,0]=3 556 B9R0.55 C(CCC(=O)Cl)CC(=O)Cl A109761 [0,0,1,0,0,1|2,0,0]=4 557 B9R0.55 C(CCC(=O)N)CC(=O)N A151413 [0,0,1,0,0,1|1,0,0]=3 558 B9R0.55 C(CCC(=O)O)CC(=O)O A108264 [0,0,1,0,0,1|1,0,0]=3 559 B9R0.55 C(CCC(=O)O)CC(=O)O A108265 [0,0,1,0,0,1|1,0,0]=3 560 B9R0.55 C(CCC(=O)O)CC(=O)O A108266 [0,0,1,0,0,1|1,0,0]=3 561 B9R0.55 C(CCC(=O)O)CC(=O)O A119540 [0,0,1,0,0,1|1,0,0]=3 562 B9R0.55 C(CCC(=O)O)CC(=O)O A421037 [0,0,1,0,0,1|1,0,0]=3 563 B9R0.55 C(CCC(=O)O)CC(=O)O A431648 [0,0,1,0,0,1|1,0,0]=3 564 B9R0.55 C(CCC(=O)O)CC(=O)O P160731 [0,0,1,0,0,1|1,0,0]=3 565 B9R0.55 C(CCC(=O)O)CC(=O)O P341826 [0,0,1,0,0,1|1,0,0]=3 566 B9R0.55 C(CCC(=O)O)CC(=O)O P421581 [0,0,1,0,0,1|1,0,0]=3 567 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] A299362 [0,0,1,0,0,1|1,0,1]=4 568 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] D154297 [0,0,1,0,0,1|1,0,1]=4 569 B9R0.55 CC(=O)CCCCC(=O)O O135071 [0,0,1,0,0,1|1,0,0]=3 570 B9R0.55 CC(=O)NCCCC(=O)O A169398 [0,0,1,0,0,1|1,0,0]=3 571 B9R1.13 C1CC(C=C1)CC(=O)O C167097 [1,0,0,0,0,1|1,0,0]=3 572 B9R1.13 C1CC(NC1)CC(=O)O L465252 [1,0,0,0,0,1|0,0,1]=3 573 B9R1.13 C1CC(OC1)CC(=O)O T354856 [1,0,0,0,0,1|1,0,1]=4 574 B9R1.13 C1CCC(C1)CC(=O)O C113786 [1,0,0,0,0,1|1,0,1]=4 575 B11R1.20 C1CC(=O)CCC1CC(=O)O O589355 [0,0,0,0,0,2|1,0,0]=3 576 B11R1.20 CC(=O)NC1CCC(=O)CC1 A103054 [0,0,0,0,0,2|2,0,0]=4