0 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,0,0,0,0,0|2,0,1]=3 5 B6R0.2 CC(Br)CC(C)Br T70499 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.2 CC(C)CC(N)=O C75541 [0,0,0,0,0,0|2,0,0]=2 7 B6R0.2 CC(C)NC(N)=O 44261 [0,0,0,0,0,0|2,0,0]=2 8 B6R0.2 C[C@H](N)CN(C)C 76720 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,0,0,0,0,0|3,0,0]=3 10 B6R0.2 C[C@H](O)CN(C)C A11394 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 C=CC[C@H](C)O 71459 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 C=CC[C@H](C)O A12634 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.1 CCC[C@H](C)N P14575 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.1 CCC[C@H](C)N Y10887 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CCOC(N)=S A11227 [1,0,0,0,0,0|1,1,0]=3 16 B5R0.1 CN(C)CC=O D88083 [1,0,0,0,0,0|2,0,0]=3 17 B5R0.1 CNCC(=O)[O-] F20742 [1,0,0,0,0,0|3,0,0]=4 18 B5R0.1 CNC[C@H](C)O AC1157 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.1 CNC[C@H](C)O N12528 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.1 COC[C@H](C)Br 78860 [1,0,0,0,0,0|3,0,0]=4 21 B5R0.1 COC[C@H](C)N 25526 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.1 COC[C@H](C)N D95458 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 COC[C@H](C)N W17998 [1,0,0,0,0,0|3,0,0]=4 24 B5R0.1 C\C(I)=C/CI AC8880 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 C\C(I)=C\CI AC3855 [1,0,0,0,0,0|3,0,0]=4 26 B7R0.2 CC(C)CN(C)N=O D93466 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.2 CC(C)NC(=O)CBr A12824 [0,1,0,0,0,0|1,0,0]=2 28 B7R0.2 CC(C)NC(=O)CI A11046 [0,1,0,0,0,0|1,0,0]=2 29 B7R0.2 CC(C)OC(=O)CN FD21588 [0,1,0,0,0,0|0,0,0]=1 30 B7R0.2 CC(C)OC(=O)NN A11099 [0,1,0,0,0,0|1,0,0]=2 31 B7R0.2 CC[C@H](C)CC(=O)O 63986 [0,1,0,0,0,0|2,0,0]=3 32 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,1,0,0,0,0|1,0,0]=2 33 B7R0.2 CC[C@H](N)CC(=O)O 51922 [0,1,0,0,0,0|3,0,0]=4 34 B7R0.2 CC[C@H](N)CC(=O)O 52000 [0,1,0,0,0,0|3,0,0]=4 35 B7R0.2 CC[C@H](O)CC(=O)O C14017 [0,1,0,0,0,0|3,0,0]=4 36 B7R0.2 COC(=O)C[C@H](C)N FD10418 [0,1,0,0,0,0|2,0,0]=3 37 B7R0.2 COC(=O)C[C@H](C)N S11691 [0,1,0,0,0,0|2,0,0]=3 38 B7R0.2 COC(C)CC(C)O 78061 [0,1,0,0,0,0|1,0,2]=4 39 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,1,0,0,0,0|1,0,1]=3 40 B7R0.2 N[C@H](CO)CC(=O)O D95019 [0,1,0,0,0,0|3,0,0]=4 41 B7R0.2 N[C@H](CO)CC(=O)O F14029 [0,1,0,0,0,0|3,0,0]=4 42 B7R0.9 CC(C)OC(C)(C)C A10887 [0,1,0,0,0,0|1,0,1]=3 43 B7R0.9 C[N+](C)(C)CC(=O)O D85123 [0,1,0,0,0,0|3,0,0]=4 44 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [0,1,0,0,0,0|2,0,0]=3 46 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [0,1,0,0,0,0|2,0,0]=3 47 B7R0.16 CC(C)[C@H](N)C(N)=O AC1523 [0,1,0,0,0,0|2,0,0]=3 48 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [0,1,0,0,0,0|3,0,0]=4 49 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [0,1,0,0,0,0|3,0,0]=4 50 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [0,1,0,0,0,0|3,0,0]=4 51 B7R1.2 C=C1CCC(=O)O1 T71516 [0,0,0,1,0,0|0,0,2]=3 52 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,0,0,1,0,0|2,0,1]=4 53 B7R1.2 CN1CCC(=O)C1 64220 [0,0,0,1,0,0|2,0,0]=3 54 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [0,0,0,1,0,0|2,0,0]=3 55 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,0,0,1,0,0|0,0,2]=3 56 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,0,0,1,0,0|1,0,0]=2 57 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,0,0,1,0,0|1,0,0]=2 58 B7R1.2 C[C@H]1CC[C@@H](C)N1 P17782 [0,0,0,1,0,0|2,0,1]=4 59 B7R1.2 C[C@H]1CC[C@H](C)N1 P19223 [0,0,0,1,0,0|2,0,1]=4 60 B7R1.2 C[C@H]1CNC(=O)O1 90054 [0,0,0,1,0,0|1,0,0]=2 61 B7R1.2 C[C@H]1COC(=O)N1 O10180 [0,0,0,1,0,0|2,0,0]=3 62 B7R1.2 C[C@H]1COC(=O)N1 W17357 [0,0,0,1,0,0|2,0,0]=3 63 B7R1.2 C[C@H]1COC(=O)O1 D77722 [0,0,0,1,0,0|1,0,0]=2 64 B7R1.2 NC1=CC(=O)CC1 90005 [0,0,0,1,0,0|2,0,1]=4 65 B7R1.2 N[C@@H]1CNC(=O)C1 N10626 [0,0,0,1,0,0|3,0,0]=4 66 B7R1.2 N[C@@H]1CNC(=O)C1 P12720 [0,0,0,1,0,0|3,0,0]=4 67 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [0,0,0,1,0,0|3,0,0]=4 68 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [0,0,0,1,0,0|3,0,0]=4 69 B7R1.2 O=C1C=C(Br)CC1 W19329 [0,0,0,1,0,0|2,0,1]=4 70 B7R1.2 O=C1C=C(I)CC1 A12694 [0,0,0,1,0,0|2,0,1]=4 71 B7R1.2 O=C1C=C[C@@H](O)O1 F11119 [0,0,0,1,0,0|1,0,2]=4 72 B7R1.2 O=C1C=C[C@H](Br)O1 D96050 [0,0,0,1,0,0|1,0,2]=4 73 B7R1.2 O=C1CC[C@H](O)C1 P13127 [0,0,0,1,0,0|2,0,0]=3 74 B7R1.2 O=C1C[C@H](O)CO1 12464 [0,0,0,1,0,0|3,0,0]=4 75 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [0,0,0,1,0,0|2,0,0]=3 76 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [0,0,0,1,0,0|2,0,0]=3 77 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [0,0,0,1,0,0|3,0,0]=4 78 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [0,0,0,1,0,0|3,0,0]=4 79 B7R1.16 CC1(C)CC(=O)C1 P13045 [0,0,0,1,0,0|1,0,0]=2 80 B7R1.16 CC1(C)CC(=O)N1 D72853 [0,0,0,1,0,0|1,0,0]=2 81 B7R1.16 CC1(C)CC(N)C1 P15356 [0,0,0,1,0,0|2,0,1]=4 82 B7R1.16 CC1(C)CC(O)C1 P16551 [0,0,0,1,0,0|1,0,2]=4 83 B7R1.16 CC1(N)CC(=O)C1 P17533 [0,0,0,1,0,0|2,0,0]=3 84 B7R1.16 O=C1CC(F)(F)C1 38849 [0,0,0,1,0,0|3,0,0]=4 85 B7R1.20 C[C@H](O)CC1CC1 79072 [0,0,0,1,0,0|1,0,2]=4 86 B7R1.20 O=C(Cl)CC1CC1 P19146 [0,0,0,1,0,0|2,0,0]=3 87 B7R1.20 O=C(O)C[C@H]1CO1 P18471 [0,0,0,1,0,0|3,0,0]=4 88 B5R0.5 CC(=O)C(N)=S 93979 [0,0,0,0,1,0|2,0,1]=4 89 B5R0.5 CC(=O)[C@H](C)N D76571 [0,0,0,0,1,0|1,0,0]=2 90 B5R0.5 CC(=S)N(C)C 76921 [0,0,0,0,1,0|1,1,0]=3 91 B5R0.5 CN(C)C(=N)N 71417 [0,0,0,0,1,0|3,0,0]=4 92 B5R0.5 C[C@H](N)C(N)=O 25148 [0,0,0,0,1,0|2,0,0]=3 93 B5R0.5 C[C@H](O)C(=N)N 71516 [0,0,0,0,1,0|3,0,0]=4 94 B5R0.5 C[C@H](O)[C@H](C)O C91323 [0,0,0,0,1,0|1,0,2]=4 95 B7R0.6 CC(=O)NNC(C)C F19849 [0,0,0,0,0,1|1,0,0]=2 96 B7R0.6 CC(=O)ON=C(C)C F19954 [0,0,0,0,0,1|0,0,1]=2 97 B7R0.6 CC(C)=CCC(=O)O 24307 [0,0,0,0,0,1|2,0,1]=4 98 B7R0.6 CC(C)CC[N+](=O)[O-] AC1797 [0,0,0,0,0,1|3,0,0]=4 99 B7R0.6 C[C@H](Cl)CCC(=O)Cl W17602 [0,0,0,0,0,1|3,0,0]=4 100 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [0,0,0,0,0,1|3,0,0]=4 101 B7R0.6 C[S+](C)CCC(=O)O T70554 [0,0,0,0,0,1|3,0,0]=4 102 B4R0.1 C=C[C@H](C)N 81150 [2,0,0,0,0,0|1,0,1]=4 103 B4R0.1 C=C[C@H](C)N C77628 [2,0,0,0,0,0|1,0,1]=4 104 B4R0.1 C=C[C@H](C)N N11410 [2,0,0,0,0,0|1,0,1]=4 105 B4R0.1 CC(C)CBr P19652 [2,0,0,0,0,0|1,0,1]=4 106 B4R0.1 CC[C@H](C)N 74047 [2,0,0,0,0,0|1,0,1]=4 107 B4R0.1 C\C=C(\C)Br D93160 [2,0,0,0,0,0|1,0,1]=4 108 B4R0.1 NCC(=O)O A10882 [2,0,0,0,0,0|2,0,0]=4 109 B4R0.1 NCC(=O)O T72551 [2,0,0,0,0,0|2,0,0]=4 110 B4R0.1 O=C([O-])C[O-] 47204 [2,0,0,0,0,0|2,0,0]=4 111 B4R0.2 CCONC AT14498 [2,0,0,0,0,0|1,0,0]=3 112 B6R0.1 CCNC(=O)CO 79517 [1,1,0,0,0,0|1,0,0]=3 113 B6R0.1 CCO[C@@H](C)CO 91003 [1,1,0,0,0,0|0,0,1]=3 114 B6R0.1 CNC(=O)CCN C75423 [1,1,0,0,0,0|2,0,0]=4 115 B6R0.1 CNC(=O)CCO AC6610 [1,1,0,0,0,0|2,0,0]=4 116 B6R0.1 CNC(=O)CCS A11187 [1,1,0,0,0,0|2,0,0]=4 117 B6R0.1 COC(=O)OCCl R10013 [1,1,0,0,0,0|1,0,0]=3 118 B6R0.3 CCN(C)C(C)=O F19909 [1,1,0,0,0,0|1,0,0]=3 119 B6R0.3 CC[C@H](C)C(=O)O 88659 [1,1,0,0,0,0|2,0,0]=4 120 B6R0.3 CC[C@H](N)C(N)=O I10243 [1,1,0,0,0,0|2,0,0]=4 121 B6R0.4 C#CCNC(C)=O 78861 [1,1,0,0,0,0|1,0,1]=4 122 B6R0.4 C#CCOC(C)C 79308 [1,1,0,0,0,0|0,0,2]=4 123 B6R0.4 C#CCOC(N)=O 79516 [1,1,0,0,0,0|1,0,1]=4 124 B6R0.4 C=C(C)CCCBr 71968 [1,1,0,0,0,0|2,0,0]=4 125 B6R0.4 CC(=O)CCC=O P17049 [1,1,0,0,0,0|1,0,1]=4 126 B6R0.4 CC(=O)CCCBr 25631 [1,1,0,0,0,0|1,0,0]=3 127 B6R0.4 CC(=O)OCCN W11955 [1,1,0,0,0,0|0,0,0]=2 128 B6R0.4 CC(C)CCC=O 31143 [1,1,0,0,0,0|1,0,0]=3 129 B6R0.4 CC(C)OCCBr 33996 [1,1,0,0,0,0|0,0,1]=3 130 B6R0.4 CC(C)OCCN T71353 [1,1,0,0,0,0|0,0,1]=3 131 B6R0.4 CCOCC(=O)O D73862 [1,1,0,0,0,0|1,0,0]=3 132 B6R0.4 CCOC[C@H](C)N 75202 [1,1,0,0,0,0|1,0,1]=4 133 B6R0.4 NC(=O)OCCO A11395 [1,1,0,0,0,0|1,0,0]=3 134 B6R0.4 NCCCC(N)=O C72206 [1,1,0,0,0,0|2,0,0]=4 135 B6R0.5 C=CCC(C)(C)C T71314 [1,1,0,0,0,0|1,0,1]=4 136 B6R0.5 CCOS(=O)(=O)Cl FD10603 [1,1,0,0,0,0|2,0,0]=4 137 B6R0.5 CNCC(C)(C)F 85781 [1,1,0,0,0,0|2,0,0]=4 138 B6R0.7 CC(=O)C(C)(C)N 71804 [0,1,0,0,1,0|0,0,0]=2 139 B6R0.7 CC(C)(C)C(=O)[O-] C71251 [0,1,0,0,1,0|1,0,0]=3 140 B6R0.7 CC(C)(Cl)C(=O)Cl S11011 [0,1,0,0,1,0|1,0,0]=3 141 B6R0.7 CC(C)(S)C(=O)O F17054 [0,1,0,0,1,0|1,0,0]=3 142 B6R0.7 CC(C)C(C)(C)Cl H10395 [0,1,0,0,1,0|1,0,1]=4 143 B6R0.7 C[C@H](N)C(C)(C)C F16897 [0,1,0,0,1,0|1,0,1]=4 144 B6R0.7 C[C@H](N)C(C)(C)C N11972 [0,1,0,0,1,0|1,0,1]=4 145 B6R0.7 C[C@H](N)C(C)(C)O 86272 [0,1,0,0,1,0|1,0,1]=4 146 B6R0.7 C[C@H](O)C(C)(C)C D93306 [0,1,0,0,1,0|0,0,2]=4 147 B6R0.7 C[C@H](O)C(C)(C)O D80869 [0,1,0,0,1,0|0,0,2]=4 148 B8R0.9 CC[C@H](C)COC(=O)Cl AC1638 [0,1,0,0,0,1|1,0,0]=3 149 B8R0.23 C=C(CC(C)C)C(C)=O H11904 [0,1,0,0,0,1|1,0,0]=3 150 B8R0.23 CC(=O)C(=O)OC(C)C C11673 [0,1,0,0,0,1|0,0,0]=2 151 B8R0.23 CC(=O)O[C@@H](C)C(C)=O H10680 [0,1,0,0,0,1|1,0,1]=4 152 B8R0.23 CC(C)C[C@H]([15NH2])C(=O)O 41453 [0,1,0,0,0,1|2,0,0]=4 153 B8R0.23 CC(C)N(C)CC(=O)O 71944 [0,1,0,0,0,1|2,0,0]=4 154 B8R0.23 CC(C)OC(=O)N(C)C A11034 [0,1,0,0,0,1|2,0,0]=4 155 B8R0.23 CC(C)[C@@H](N)CC(=O)O 29560 [0,1,0,0,0,1|2,0,0]=4 156 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62353 [0,1,0,0,0,1|2,0,0]=4 157 B8R0.29 CC(=O)ONC(C)(C)C 77604 [0,1,0,0,0,1|0,0,0]=2 158 B8R0.29 CC(C)(N)CNC(N)=O 46044 [0,1,0,0,0,1|2,0,0]=4 159 B8R0.29 CC(C)(S)CCC(=O)O P19032 [0,1,0,0,0,1|2,0,0]=4 160 B8R0.29 CC(C)=CCC(C)(C)C D93076 [0,1,0,0,0,1|2,0,0]=4 161 B8R0.29 CC(C)COC(C)(C)C A10962 [0,1,0,0,0,1|1,0,1]=4 162 B8R0.29 CC(C)COS(C)(=O)=O A12119 [0,1,0,0,0,1|1,0,0]=3 163 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O FD21836 [0,2,0,0,0,0|2,0,0]=4 164 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O C90303 [0,2,0,0,0,0|2,0,0]=4 165 B8R0.2 COC(=O)C(=O)C(C)C 30685 [0,2,0,0,0,0|1,0,0]=3 166 B8R0.2 COC(=O)[C@@H](O)C(C)C N12468 [0,2,0,0,0,0|1,0,0]=3 167 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O A11792 [0,2,0,0,0,0|2,0,0]=4 168 B8R0.5 CC(C)OC(=O)\C=C/I F19580 [0,2,0,0,0,0|0,0,1]=3 169 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [0,2,0,0,0,0|1,0,0]=3 170 B8R0.5 CCOC(=O)C[C@H](C)N H10190 [0,2,0,0,0,0|2,0,0]=4 171 B8R0.5 COCC(=O)OC(C)C C11794 [0,2,0,0,0,0|0,0,0]=2 172 B8R0.16 CC(=O)OC(C#N)C#N 72776 [0,2,0,0,0,0|0,0,2]=4 173 B8R0.19 CC[C@H](N)CC(=O)OC N12944 [0,2,0,0,0,0|2,0,0]=4 174 B8R0.19 CC[C@H](O)CC(=O)OC C15791 [0,2,0,0,0,0|2,0,0]=4 175 B8R0.19 COC(=O)C[C@H](O)CCl A11858 [0,2,0,0,0,0|2,0,0]=4 176 B8R0.19 COC(=O)N[C@@H](C)CN D95526 [0,2,0,0,0,0|1,0,0]=3 177 B8R0.24 CC[C@H](C)OC(C)(C)C A10768 [0,2,0,0,0,0|1,0,1]=4 178 B8R0.24 CC[C@H](C)OS(C)(=O)=O 38073 [0,2,0,0,0,0|1,0,0]=3 179 B8R0.24 COC(=O)CC(C)(C)Br A11663 [0,2,0,0,0,0|1,0,0]=3 180 B8R0.24 COC(=O)CC(C)(C)O C75882 [0,2,0,0,0,0|1,0,0]=3 181 B8R0.24 COC(=O)NC(C)(C)C A12376 [0,2,0,0,0,0|1,0,0]=3 182 B8R0.34 C#CC(C)(C)OC(C)=O A10037 [0,2,0,0,0,0|0,0,0]=2 183 B8R0.34 CC(C)(C#N)CC(=O)O AT13969 [0,2,0,0,0,0|2,0,0]=4 184 B8R0.34 CC(C)(CN)CC(=O)O C11406 [0,2,0,0,0,0|2,0,0]=4 185 B8R0.34 CCS(=O)(=O)OC(C)C A12044 [0,2,0,0,0,0|1,0,0]=3 186 B8R0.27 CC(C)(C)[C@H](N)C(=O)O C14699 [0,2,0,0,0,0|2,0,0]=4 187 B8R0.27 CC(C)(C)[C@H](O)C(=O)O 62402 [0,2,0,0,0,0|2,0,0]=4 188 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 31225 [0,2,0,0,0,0|2,0,0]=4 189 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 31227 [0,2,0,0,0,0|2,0,0]=4 190 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 56185 [0,2,0,0,0,0|2,0,0]=4 191 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 77791 [0,2,0,0,0,0|2,0,0]=4 192 B8R0.27 CC(C)(S)[C@H](N)C(=O)O I10039 [0,2,0,0,0,0|2,0,0]=4 193 B8R0.18 CC(C)[C@H](CN)C(=O)O 32008 [0,2,0,0,0,0|2,0,0]=4 194 B8R0.18 CC(C)[C@H](CN)C(=O)O 32570 [0,2,0,0,0,0|2,0,0]=4 195 B8R0.18 CC(C)[C@H](CN)C(=O)O 32574 [0,2,0,0,0,0|2,0,0]=4 196 B8R0.18 CC(C)[C@H](CN)C(=O)O F15099 [0,2,0,0,0,0|2,0,0]=4 197 B8R0.37 CC(C)[C@](C)(N)C(=O)O O10056 [0,2,0,0,0,0|2,0,0]=4 198 B6R1.2 C[C@H]1CCNC1 69327 [1,0,0,1,0,0|2,0,0]=4 199 B6R1.2 C[C@H]1CCSC1 70016 [1,0,0,1,0,0|2,0,0]=4 200 B6R1.2 NC1=NCCO1 53947 [1,0,0,1,0,0|2,0,0]=4 201 B6R1.2 O=C1CNCN1 25530 [1,0,0,1,0,0|2,0,0]=4 202 B6R1.3 CNCC1CC1 P11100 [1,0,0,1,0,0|2,0,0]=4 203 B6R1.3 O=CCC1CC1 P10743 [1,0,0,1,0,0|1,0,0]=3 204 B6R1.5 CC1CC(=O)C1 P12177 [1,0,0,1,0,0|1,0,0]=3 205 B6R1.5 CN1CC(=O)C1 P15929 [1,0,0,1,0,0|2,0,0]=4 206 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [1,0,0,1,0,0|0,0,0]=2 207 B6R1.5 O=C1CC(O)C1 P12929 [1,0,0,1,0,0|2,0,0]=4 208 B6R1.4 C[C@@H]1OCC1=O P16003 [0,0,0,1,1,0|1,0,0]=3 209 B6R1.4 C[C@H]1CCC1=O W18267 [0,0,0,1,1,0|0,0,0]=2 210 B6R1.4 C[C@H]1CNC1=O P20594 [0,0,0,1,1,0|1,0,0]=3 211 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,0,0,1,1,0|1,0,0]=3 212 B8R1.3 C[C@@H]1C=CC(=O)CC1 P17313 [0,0,0,1,0,1|1,0,0]=3 213 B8R1.3 C[C@H]1CCC(=O)NC1 P11593 [0,0,0,1,0,1|1,0,0]=3 214 B8R1.3 C[C@H]1CNC(=O)CN1 P15845 [0,0,0,1,0,1|2,0,0]=4 215 B8R1.3 C[C@H]1CNC(=O)CN1 P17730 [0,0,0,1,0,1|2,0,0]=4 216 B8R1.3 C[C@H]1CNC(=O)CN1 P18573 [0,0,0,1,0,1|2,0,0]=4 217 B8R1.3 C[C@H]1CNC(=O)CO1 AC2156 [0,0,0,1,0,1|1,0,0]=3 218 B8R1.3 C[C@H]1CO[C@@H](C)CN1 C15026 [0,0,0,1,0,1|1,0,1]=4 219 B8R1.3 N[C@H]1CCC(=O)NC1 37582 [0,0,0,1,0,1|2,0,0]=4 220 B8R1.3 N[C@H]1CCC(=O)NC1 D95207 [0,0,0,1,0,1|2,0,0]=4 221 B8R1.3 N[C@H]1CCC(=O)NC1 P10248 [0,0,0,1,0,1|2,0,0]=4 222 B8R1.3 O=C1CCC(=O)OC1 P20160 [0,0,0,1,0,1|1,0,1]=4 223 B8R1.3 O=C1CCC(F)CC1 23163 [0,0,0,1,0,1|2,0,0]=4 224 B8R1.3 O=C1CC[C@H](F)CN1 P20230 [0,0,0,1,0,1|2,0,0]=4 225 B8R1.3 O=C1CC[C@H](O)CN1 62219 [0,0,0,1,0,1|2,0,0]=4 226 B8R1.3 O=C1CC[C@H](O)CO1 F13840 [0,0,0,1,0,1|1,0,0]=3 227 B8R1.23 CC(C)[C@@H]1CC(=O)N1 P18338 [0,0,0,1,0,1|1,0,0]=3 228 B8R1.35 O=C(O)CNC1CC1 F14996 [0,0,0,1,0,1|2,0,0]=4 229 B8R1.35 O=C(O)CNC1CC1 W15242 [0,0,0,1,0,1|2,0,0]=4 230 B8R1.51 CC1(C)C=CC(=O)C1 S10959 [0,0,0,1,0,1|1,0,0]=3 231 B8R1.51 CC1(C)CCC(=O)C1 55299 [0,0,0,1,0,1|1,0,0]=3 232 B8R1.51 CC1(C)CCC(=O)N1 30720 [0,0,0,1,0,1|2,0,0]=4 233 B8R1.51 CC1(C)CCC(=O)O1 48435 [0,0,0,1,0,1|2,0,0]=4 234 B8R1.51 CC1(C)CN=C(N)C1 D79278 [0,0,0,1,0,1|2,0,0]=4 235 B8R1.51 CC1(C)CNC(=O)O1 90053 [0,0,0,1,0,1|2,0,0]=4 236 B8R1.51 CC1(C)COC(=O)C1 82056 [0,0,0,1,0,1|0,0,0]=2 237 B8R1.51 CC1(C)COC(=O)N1 38028 [0,0,0,1,0,1|1,0,0]=3 238 B8R1.51 CC1(C)COC(=S)N1 24281 [0,0,0,1,0,1|1,1,0]=4 239 B8R1.51 C[C@@]1(O)CNC(=O)C1 F18103 [0,0,0,1,0,1|2,0,0]=4 240 B8R1.1 C=C[C@@H]1CCC(=O)N1 N10616 [0,1,0,1,0,0|1,0,1]=4 241 B8R1.1 COC1=CC(=O)CC1 63697 [0,1,0,1,0,0|1,0,1]=4 242 B8R1.1 C[C@@H]1CC[C@H](CO)O1 73085 [0,1,0,1,0,0|0,0,2]=4 243 B8R1.1 N#C[C@H]1CCC(=O)C1 D96674 [0,1,0,1,0,0|1,0,1]=4 244 B8R1.1 NC[C@@H]1CNC(=O)C1 37317 [0,1,0,1,0,0|2,0,0]=4 245 B8R1.1 NC[C@@H]1CNC(=O)C1 37318 [0,1,0,1,0,0|2,0,0]=4 246 B8R1.1 NC[C@@H]1CNC(=O)C1 P15063 [0,1,0,1,0,0|2,0,0]=4 247 B8R1.1 NC[C@H]1CCC(=O)N1 D76501 [0,1,0,1,0,0|1,0,0]=3 248 B8R1.1 NC[C@H]1CCC(=O)N1 P10403 [0,1,0,1,0,0|1,0,0]=3 249 B8R1.1 NC[C@H]1CCC(=O)N1 P15844 [0,1,0,1,0,0|1,0,0]=3 250 B8R1.1 NC[C@H]1CCC(=O)N1 P18547 [0,1,0,1,0,0|1,0,0]=3 251 B8R1.1 NC[C@H]1CCC(=O)N1 P19760 [0,1,0,1,0,0|1,0,0]=3 252 B8R1.1 NC[C@H]1CNC(=O)O1 P14233 [0,1,0,1,0,0|1,0,0]=3 253 B8R1.1 NC[C@H]1CNC(=O)O1 P14473 [0,1,0,1,0,0|1,0,0]=3 254 B8R1.1 NC[C@H]1CNC(=O)O1 P14857 [0,1,0,1,0,0|1,0,0]=3 255 B8R1.1 O=C1CC[C@H](CI)O1 AB22632 [0,1,0,1,0,0|0,0,0]=2 256 B8R1.1 O=C1CC[C@H](CO)C1 D79584 [0,1,0,1,0,0|1,0,0]=3 257 B8R1.1 O=C1CC[C@H](CO)O1 80970 [0,1,0,1,0,0|0,0,0]=2 258 B8R1.1 O=C1C[C@H](CO)CN1 P11209 [0,1,0,1,0,0|2,0,0]=4 259 B8R1.1 O=C1NC[C@H](CO)O1 70228 [0,1,0,1,0,0|1,0,0]=3 260 B8R1.1 O=C1N[C@@H](CI)CO1 C72732 [0,1,0,1,0,0|2,0,0]=4 261 B8R1.1 O=C1N[C@@H](CO)CO1 AC1845 [0,1,0,1,0,0|2,0,0]=4 262 B8R1.1 O=C1N[C@@H](CO)CO1 F50277 [0,1,0,1,0,0|2,0,0]=4 263 B8R1.1 O=C1N[C@@H](CO)CO1 F50345 [0,1,0,1,0,0|2,0,0]=4 264 B8R1.4 C=C1CCCC(=O)O1 D93802 [0,1,0,1,0,0|0,0,2]=4 265 B8R1.4 CC1=CC(=O)OCC1 D93039 [0,1,0,1,0,0|1,0,1]=4 266 B8R1.4 CC1CNCC(C)O1 F18860 [0,1,0,1,0,0|1,0,1]=4 267 B8R1.4 CN1CCCC(=O)C1 S10664 [0,1,0,1,0,0|2,0,0]=4 268 B8R1.4 C[C@H]1CC(=O)CCN1 37834 [0,1,0,1,0,0|1,0,0]=3 269 B8R1.4 C[C@H]1CC(=O)CCN1 37835 [0,1,0,1,0,0|1,0,0]=3 270 B8R1.4 C[C@H]1CC(=O)CCN1 37846 [0,1,0,1,0,0|1,0,0]=3 271 B8R1.4 C[C@H]1CC(=O)CCO1 P11761 [0,1,0,1,0,0|1,0,0]=3 272 B8R1.4 C[C@H]1CCNC(=O)C1 P11592 [0,1,0,1,0,0|1,0,0]=3 273 B8R1.4 C[C@H]1CCOC(=O)O1 W17381 [0,1,0,1,0,0|0,0,0]=2 274 B8R1.4 C[C@H]1CNCC(=O)N1 38273 [0,1,0,1,0,0|1,0,0]=3 275 B8R1.4 C[C@H]1CNCC(=O)N1 71648 [0,1,0,1,0,0|1,0,0]=3 276 B8R1.4 C[C@H]1CNCC(=O)N1 P10459 [0,1,0,1,0,0|1,0,0]=3 277 B8R1.4 C[C@H]1CNC[C@H](C)O1 38409 [0,1,0,1,0,0|1,0,1]=4 278 B8R1.4 C[C@H]1CNC[C@H](C)O1 70211 [0,1,0,1,0,0|1,0,1]=4 279 B8R1.4 N[C@H]1CCCC(=O)C1 20374 [0,1,0,1,0,0|2,0,0]=4 280 B8R1.4 N[C@H]1CCNC(=O)C1 27397 [0,1,0,1,0,0|2,0,0]=4 281 B8R1.4 O=C1C[C@@H](O)CCN1 68727 [0,1,0,1,0,0|2,0,0]=4 282 B8R1.4 O=C1C[C@@H](O)CCN1 68728 [0,1,0,1,0,0|2,0,0]=4 283 B8R1.18 CC1=CC(=O)C[C@@H]1C C74561 [0,1,0,1,0,0|1,0,1]=4 284 B8R1.18 CC1=C[C@@H](O)OC1=O C77517 [0,1,0,1,0,0|1,0,1]=4 285 B8R1.18 CC1=C[C@H](Cl)OC1=O F17135 [0,1,0,1,0,0|1,0,1]=4 286 B8R1.18 CN1CC(=O)OC1=O Y11634 [0,1,0,1,0,0|1,0,1]=4 287 B8R1.18 CN1C[C@@H](N)CC1=O P10878 [0,1,0,1,0,0|2,0,0]=4 288 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90245 [0,1,0,1,0,0|1,0,0]=3 289 B8R1.18 N[C@H]1CC(=O)OC1=O 51906 [0,1,0,1,0,0|1,0,1]=4 290 B8R1.18 N[C@H]1CC(=O)OC1=O 51907 [0,1,0,1,0,0|1,0,1]=4 291 B8R1.31 CC1NCC1C(=O)O P14366 [0,1,0,1,0,0|2,0,0]=4 292 B8R1.31 C[C@@H]1CN[C@@H]1C(=O)O P15238 [0,1,0,1,0,0|2,0,0]=4 293 B8R1.34 CC(=O)CC1CCC1 D79207 [0,1,0,1,0,0|1,0,0]=3 294 B8R1.34 CC(=O)CC1COC1 CS1731 [0,1,0,1,0,0|1,0,0]=3 295 B8R1.34 CC(=O)OC1CNC1 C72427 [0,1,0,1,0,0|0,0,0]=2 296 B8R1.34 CC(=O)OC1CNC1 C76369 [0,1,0,1,0,0|0,0,0]=2 297 B8R1.34 O=C(O)CC1CNC1 37024 [0,1,0,1,0,0|2,0,0]=4 298 B8R1.34 O=C(O)CC1COC1 66388 [0,1,0,1,0,0|2,0,0]=4 299 B8R1.34 O=C([O-])CC1COC1 P19943 [0,1,0,1,0,0|2,0,0]=4 300 B8R1.40 COC(=O)CC1CC1 28012 [0,1,0,1,0,0|1,0,0]=3 301 B8R1.43 O=C(O)C1CC1CCl D85971 [0,1,0,1,0,0|2,0,0]=4 302 B8R1.43 O=C(O)[C@H]1C[C@@H]1CCl P19534 [0,1,0,1,0,0|2,0,0]=4 303 B8R1.53 CC1(C)CC(C=O)C1 93337 [0,1,0,1,0,0|1,0,1]=4 304 B8R1.62 CC1(C#N)CC(=O)C1 P15927 [0,1,0,1,0,0|1,0,1]=4 305 B8R1.62 CC1(CO)CC(=O)C1 39121 [0,1,0,1,0,0|1,0,0]=3 306 B8R1.54 N[C@H](C(=O)O)C1CC1 59339 [0,1,0,1,0,0|2,0,0]=4 307 B8R2.18 O=C1CC2CC2C1 W10830 [0,0,0,2,0,0|1,0,0]=3 308 B8R2.38 O=C1CCC2CC12 P19135 [0,0,0,2,0,0|1,0,0]=3 309 B8R2.38 O=C1CCC2OC12 60057 [0,0,0,2,0,0|2,0,0]=4 310 B8R2.53 O=C1CC2(CC2)C1 N13186 [0,0,0,2,0,0|1,0,0]=3 311 B8R0.28 CC(=O)NCCC(C)C S10520 [0,0,0,0,0,2|1,0,0]=3 312 B8R0.28 CC(C)CNCC(=O)O W10796 [0,0,0,0,0,2|2,0,0]=4 313 B8R0.28 CC(C)OCOC(C)C D93413 [0,0,0,0,0,2|1,0,1]=4