0 B9R1.35 CC1CNC(C(=O)O)C1 M7325 [0,0,0,0,0,0|1,0,0]=1 1 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,0,0,0|0,0,0]=0 2 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,0,0,0|0,0,0]=0 3 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,0,0,0|0,0,0]=0 4 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,0,0,0|0,0,0]=0 5 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H7112 [0,0,0,0,0,0|0,0,0]=0 6 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,0,0,0|0,0,0]=0 7 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,0,0,0|0,0,0]=0 8 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 H7114 [0,0,0,0,0,0|0,0,0]=0 9 B9R1.35 O=C1CCC(C(=O)O)N1 P19419 [0,0,0,0,0,0|2,0,2]=4 10 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [0,0,0,0,0,0|2,0,2]=4 11 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [0,0,0,0,0,0|2,0,2]=4 12 B8R1.7 N=C(N)C1CCCC1 C13017 [1,0,0,0,0,0|3,0,0]=4 13 B8R1.7 NC(=O)C1=NCCN1 D14788 [1,0,0,0,0,0|2,0,1]=4 14 B8R1.7 NC(=O)[C@@H]1CCCN1 P2995 [1,0,0,0,0,0|1,0,0]=2 15 B8R1.7 O=C(O)C1CC=CC1 C3045 [1,0,0,0,0,0|1,0,2]=4 16 B8R1.7 O=C(O)C1CCCN1 P6294 [1,0,0,0,0,0|0,0,0]=1 17 B8R1.7 O=C(O)C1CCNC1 P12835 [1,0,0,0,0,0|2,0,0]=3 18 B8R1.7 O=C(O)C1CCOC1 T15197 [1,0,0,0,0,0|2,0,0]=3 19 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [1,0,0,0,0,0|1,0,0]=2 20 B8R1.7 O=C(O)[C@@H]1CSCN1 T17736 [1,0,0,0,0,0|1,0,0]=2 21 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,0,0,0|0,0,0]=1 22 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,0,0,0|0,0,0]=1 23 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,0,0,0|1,0,0]=2 24 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,0,0,0|1,0,0]=2 25 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 H8259 [0,1,0,0,0,0|0,0,0]=1 26 B8R0.8 CCCCC(C)C(=O)Cl M12954 [0,0,1,0,0,0|3,0,0]=4 27 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [0,0,1,0,0,0|3,0,0]=4 28 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,0,1,0,0,0|3,0,0]=4 29 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,0,1,0,0,0|3,0,0]=4 30 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [0,0,1,0,0,0|3,0,0]=4 31 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,0,1,0,0,0|0,0,2]=3 32 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,0,1,0,0,0|0,0,2]=3 33 B8R0.9 NCC(=O)NCC(=O)O G0812 [0,0,1,0,0,0|1,0,2]=4 34 B8R0.23 CC(=O)C(N)CC(=O)O A14659 [0,0,1,0,0,0|2,0,1]=4 35 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,0,1,0,0,0|1,0,0]=2 36 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,0,1,0,0,0|2,0,0]=3 37 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,1,0,0,0|1,0,0]=2 38 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,1,0,0,0|1,0,0]=2 39 B8R0.23 NC(=O)C[C@H](N)C(=O)O A6288 [0,0,1,0,0,0|1,0,2]=4 40 B8R0.23 N[C@H](CC(=O)O)C(=O)O A6088 [0,0,1,0,0,0|1,0,1]=3 41 B8R0.23 O=C(O)C[C@@H](O)C(=O)O M11009 [0,0,1,0,0,0|2,0,1]=4 42 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,1,0,0,0|2,0,1]=4 43 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,1,0,0,0|2,0,1]=4 44 B8R0.28 O=C(O)CCCC(=O)O G18793 [0,0,1,0,0,0|2,0,1]=4 45 B8R1.23 O=C1CC(C(=O)O)C1 O11072 [0,0,0,0,1,0|0,0,2]=3 46 B10R1.13 CN1CCC(C(=O)O)CC1 M5365 [0,0,0,0,0,1|3,0,0]=4 47 B10R1.13 NC1CCC(C(=O)O)CC1 A15458 [0,0,0,0,0,1|2,0,0]=3 48 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,0,0,0,0,1|2,0,0]=3 49 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,0,0,0,0,1|2,0,0]=3 50 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18114 [0,0,0,0,0,1|2,0,0]=3 51 B10R1.13 O=C(O)C1CCC(O)CC1 H0233 [0,0,0,0,0,1|1,0,0]=2 52 B10R1.54 CC1CCC(CC(=O)O)N1 M4466 [0,0,0,0,0,1|3,0,0]=4 53 B10R1.54 N[C@@H]1CCN(CC(=O)O)C1 A15431 [0,0,0,0,0,1|3,0,0]=4 54 B10R1.54 O=C(O)CN1CC[C@H](O)C1 H14365 [0,0,0,0,0,1|2,0,0]=3 55 B10R1.113 CC1CCCC(C(=O)O)N1 M7284 [0,0,0,0,0,1|3,0,0]=4 56 B10R1.113 O=C(O)C1CNCC(O)C1 H13087 [0,0,0,0,0,1|0,0,0]=1 57 B7R0.3 C=CCCC(O)CN A13885 [1,0,1,0,0,0|1,0,0]=3 58 B7R0.3 CCCCC(O)CN A13447 [1,0,1,0,0,0|1,0,1]=4 59 B7R0.4 C=CCNCC(=O)O A18405 [1,0,1,0,0,0|0,0,2]=4 60 B7R0.4 CC(=O)CCCCCl C18888 [1,0,1,0,0,0|2,0,0]=4 61 B7R0.4 O=C(Cl)CCCCBr B9001 [1,0,1,0,0,0|2,0,0]=4 62 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [1,0,1,0,0,0|0,0,2]=4 63 B7R0.5 CCCC(N)C(=O)O N4933 [1,0,1,0,0,0|0,0,0]=2 64 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [1,0,1,0,0,0|0,0,0]=2 65 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,1,0,0,0|0,0,0]=2 66 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,1,0,0,0|0,0,0]=2 67 B7R0.5 NCCC(N)C(=O)O D14772 [1,0,1,0,0,0|1,0,0]=3 68 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,1,0,0,0|2,0,0]=4 69 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,1,0,0,0|2,0,0]=4 70 B7R0.5 NCC[C@H](O)C(=O)O A7207 [1,0,1,0,0,0|2,0,0]=4 71 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [1,0,1,0,0,0|0,0,0]=2 72 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,1,0,0,0|0,0,0]=2 73 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,1,0,0,0|0,0,0]=2 74 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [1,0,1,0,0,0|1,0,1]=4 75 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [1,0,1,0,0,0|1,0,1]=4 76 B7R0.2 CC(C)C[C@H](N)CO L2031 [1,0,1,0,0,0|1,0,1]=4 77 B7R1.1 CCC1CCCN1 E15991 [2,0,0,0,0,0|1,0,1]=4 78 B7R1.1 OC[C@@H]1CCCN1 P2200 [2,0,0,0,0,0|0,0,1]=3 79 B7R1.1 OC[C@H]1CCCN1 P6137 [2,0,0,0,0,0|0,0,1]=3 80 B7R1.1 OC[C@H]1CCCN1 P6137 [2,0,0,0,0,0|0,0,1]=3 81 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [2,0,0,0,0,0|1,0,1]=4 82 B7R1.2 O=C1C[C@H](O)CN1 H2610 [2,0,0,0,0,0|0,0,1]=3 83 B7R1.2 O=C1C[C@H](O)CN1 H2610 [2,0,0,0,0,0|0,0,1]=3 84 B7R1.2 O=C1C[C@H](O)CO1 H2611 [2,0,0,0,0,0|1,0,1]=4 85 B7R1.2 OC1CCC(O)C1 C18885 [2,0,0,0,0,0|1,0,0]=3 86 B9R0.47 N[C@@H](CSCCO)C(=O)O H7677 [0,1,1,0,0,0|2,0,0]=4 87 B9R0.47 N[C@H](CSCCO)C(=O)O A7678 [0,1,1,0,0,0|2,0,0]=4 88 B9R0.43 CCC(CO)CCC(C)=O H11451 [0,1,1,0,0,0|2,0,0]=4 89 B9R0.15 CCCC(CCC)C(=O)O V1560 [0,1,1,0,0,0|2,0,0]=4 90 B9R0.15 CCCC(CCC)C(=O)O V1560 [0,1,1,0,0,0|2,0,0]=4 91 B9R0.11 CC(C)C[C@@](C)(N)C(=O)O A16691 [0,1,1,0,0,0|1,0,0]=3 92 B9R0.57 NC(CS(=O)(=O)O)C(=O)O C15048 [0,1,1,0,0,0|2,0,0]=4 93 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18230 [0,1,1,0,0,0|2,0,0]=4 94 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18231 [0,1,1,0,0,0|2,0,0]=4 95 B9R0.56 O=C(O)CNCP(=O)(O)O G0350 [0,1,1,0,0,0|2,0,0]=4 96 B9R1.11 COC(=O)[C@@H]1CCCN1 P7690 [1,1,0,0,0,0|0,0,0]=2 97 B9R1.11 COC(=O)[C@H]1CCCN1 P7691 [1,1,0,0,0,0|0,0,0]=2 98 B9R1.11 N\C(=N/O)C1CCCC1 H13016 [1,1,0,0,0,0|2,0,0]=4 99 B9R1.41 CC1CNCC1C(=O)O M13281 [1,1,0,0,0,0|2,0,0]=4 100 B9R1.41 NC1CCCC1C(=O)O A14514 [1,1,0,0,0,0|1,0,0]=3 101 B9R1.41 NC1CNCC1C(=O)O A13448 [1,1,0,0,0,0|2,0,0]=4 102 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O A3768 [1,1,0,0,0,0|1,0,0]=3 103 B9R1.163 C[C@]1(C(=O)O)CCCN1 M16392 [1,1,0,0,0,0|0,0,0]=2 104 B9R1.163 NC(=O)C1(N)CCCC1 A3466 [1,1,0,0,0,0|2,0,0]=4 105 B9R1.163 NC1(C(=O)O)CCCC1 A12495 [1,1,0,0,0,0|1,0,0]=3 106 B9R1.163 NC1(C(=O)O)CCNC1 A14575 [1,1,0,0,0,0|2,0,0]=4 107 B11R1.3 NC[C@H]1CC[C@H](C(=O)O)CC1 T5811 [0,1,0,0,0,1|2,0,0]=4 108 B11R1.22 COC(=O)C1CCC(O)CC1 M13165 [0,1,0,0,0,1|1,0,0]=3 109 B11R1.645 O=C(O)CN1C[C@@H](O)CC1=O H14364 [0,1,0,0,0,1|2,0,0]=4 110 B11R1.667 CC1CCCC(N)(C(=O)O)C1 A13355 [0,1,0,0,0,1|2,0,0]=4 111 B11R1.15 CCOC(=O)C1CC(C)CN1 E13556 [0,2,0,0,0,0|1,0,0]=3 112 B9R1.6 NC(=O)C1CCCCN1 P11625 [0,0,1,1,0,0|2,0,0]=4 113 B9R1.6 NC(=O)C1CNCCN1 P2073 [0,0,1,1,0,0|2,0,0]=4 114 B9R1.6 O=C(O)C1CCCCC1 C18818 [0,0,1,1,0,0|2,0,0]=4 115 B9R1.6 O=C(O)C1CCCCN1 P3033 [0,0,1,1,0,0|1,0,0]=3 116 B9R1.6 O=C(O)C1CCCCN1 P3033 [0,0,1,1,0,0|1,0,0]=3 117 B9R1.6 O=C(O)C1CCCCN1 P4996 [0,0,1,1,0,0|1,0,0]=3 118 B9R1.6 O=C(O)C1CCCNC1 P4047 [0,0,1,1,0,0|2,0,0]=4 119 B9R1.6 O=C(O)C1CNCCN1 P0002 [0,0,1,1,0,0|1,0,0]=3 120 B9R1.6 O=C(O)C1CNCCO1 M14076 [0,0,1,1,0,0|2,0,0]=4 121 B9R1.6 O=C(O)C1CSCCN1 T12966 [0,0,1,1,0,0|0,1,0]=3 122 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [0,0,1,1,0,0|1,0,0]=3 123 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [0,0,1,1,0,0|1,0,0]=3 124 B9R1.6 O=C(O)[C@@H]1CCCNC1 P7231 [0,0,1,1,0,0|2,0,0]=4 125 B9R1.6 O=C(O)[C@@H]1CNCCN1 P1990 [0,0,1,1,0,0|1,0,0]=3 126 B9R1.6 O=C(O)[C@@H]1CNCCN1 S6059 [0,0,1,1,0,0|1,0,0]=3 127 B9R1.6 O=C(O)[C@@H]1COCCN1 M14113 [0,0,1,1,0,0|0,0,0]=2 128 B9R1.6 O=C(O)[C@@H]1CSCCN1 T16413 [0,0,1,1,0,0|0,1,0]=3 129 B9R1.6 O=C(O)[C@H]1CCCNC1 P7232 [0,0,1,1,0,0|2,0,0]=4 130 B9R1.6 O=C(O)[C@H]1CNCCN1 R6058 [0,0,1,1,0,0|1,0,0]=3 131 B9R1.6 O=C(O)[C@H]1CNCCN1 R6061 [0,0,1,1,0,0|1,0,0]=3 132 B9R2.7 O=C1NC2CCCC12 A12948 [1,0,0,1,0,0|2,0,0]=4 133 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,0,1,0,1,0|2,0,0]=4 134 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,0,1,0,1,0|1,0,0]=3 135 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,0,1,0,1,0|2,0,0]=4 136 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,0,1,0,1,0|2,0,0]=4 137 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,0,1,0,1,0|0,0,0]=2 138 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,0,1,0,1,0|0,0,0]=2 139 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,0,1,0,1,0|0,0,0]=2 140 B7R1.18 N=C(N)C1CCC1 C13015 [1,0,0,0,1,0|2,0,0]=4 141 B7R1.18 O=C(O)C1CCN1 A19377 [1,0,0,0,1,0|0,0,0]=2 142 B7R1.18 O=C(O)C1CNC1 A18761 [1,0,0,0,1,0|1,0,0]=3 143 B7R1.18 O=C(O)C1CNC1 A3585 [1,0,0,0,1,0|1,0,0]=3 144 B7R1.18 O=C(O)C1CNC1 A3585 [1,0,0,0,1,0|1,0,0]=3 145 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [1,0,0,0,1,0|0,0,0]=2 146 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,0,1,0|0,0,0]=2 147 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,0,1,0|0,0,0]=2 148 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [1,0,0,0,1,0|0,0,0]=2 149 B9R1.2 O=CC1CCNC(Br)C1 B8667 [1,0,0,0,0,1|2,0,0]=4 150 B9R1.13 O=C(O)CC1CCCN1 P4464 [1,0,0,0,0,1|0,0,0]=2 151 B9R1.13 O=C(O)C[C@@H]1CCCN1 H17104 [1,0,0,0,0,1|0,0,0]=2 152 B9R1.13 O=C(O)C[C@H]1CCNC1 P14085 [1,0,0,0,0,1|2,0,0]=4