0 B8R0.34 CC(C)(CN)CC(=O)O A60787 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.34 CC(C)(CN)CC(=O)O A67050 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.2 CCC(=O)CC(C)=O H69646 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.2 CC[C@H](C)CC(=O)O M41552 [1,0,0,0,0,0|2,0,0]=3 4 B7R0.2 CC[C@H](N)CC(=O)O A69512 [1,0,0,0,0,0|3,0,0]=4 5 B7R0.9 CC(=O)O[Si](C)(C)C T40435 [1,0,0,0,0,0|1,1,0]=3 6 B7R0.9 CC(C)(C)CB(O)O N40449 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.9 CC(C)(C)OC(N)=O C10352 [1,0,0,0,0,0|2,0,0]=3 8 B7R0.9 CC(C)(N)CC(=O)O A40410 [1,0,0,0,0,0|2,0,0]=3 9 B7R0.9 CC(C)(O)CC(=O)[O-] C39647 [1,0,0,0,0,0|1,1,0]=3 10 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl C38568 [0,1,0,0,0,0|3,0,0]=4 11 B9R0.11 CC(C)(CC(=O)O)C(=O)O D68876 [0,1,0,0,0,0|3,0,0]=4 12 B9R0.58 CCC[C@](C)(O)CC(=O)O H69517 [0,1,0,0,0,0|3,0,0]=4 13 B9R0.63 COP(=O)(CC(C)=O)OC D0610 [0,1,0,0,0,0|2,1,0]=4 14 B9R1.38 CC1(C)CC(=O)OC1=O D67953 [0,0,0,1,0,0|3,0,0]=4 15 B9R1.66 CC1(C)CC(=O)CCN1 D46484 [0,0,0,1,0,0|1,0,0]=2 16 B9R1.66 CC1(C)CC(=O)CCO1 D17314 [0,0,0,1,0,0|0,1,0]=2 17 B9R1.66 CC1(C)CCCC(=O)C1 D22905 [0,0,0,1,0,0|1,0,0]=2 18 B9R1.66 CC1(C)CCC[C@H](N)C1 D59653 [0,0,0,1,0,0|2,0,1]=4 19 B9R1.66 CC1(C)C[C@@H](N)CCO1 D22688 [0,0,0,1,0,0|1,1,1]=4 20 B9R1.66 CC1(C)C[C@@H](O)CCN1 D43908 [0,0,0,1,0,0|1,0,2]=4 21 B9R1.66 CC1(C)C[C@@H](O)CCN1 D62322 [0,0,0,1,0,0|1,0,2]=4 22 B9R1.128 O=C(O)CC1(CS)CC1 M62742 [0,0,0,1,0,0|3,0,0]=4 23 B9R1.166 CC1(C)CN[C@@H]1C(=O)O A30117 [0,0,0,1,0,0|3,0,0]=4 24 B7R0.13 C#CC(C)(C)C(=O)O D24314 [0,0,0,0,1,0|2,0,1]=4 25 B7R0.13 C=CC(C)(C)C(=O)O D37320 [0,0,0,0,1,0|2,0,1]=4 26 B7R0.13 CC(=O)C(C)(C)C#N D9183 [0,0,0,0,1,0|2,0,0]=3 27 B7R0.13 CC(C)(C#N)C(=O)O C62304 [0,0,0,0,1,0|3,0,0]=4 28 B7R0.13 CC(C)(CF)C(=O)O F41272 [0,0,0,0,1,0|3,0,0]=4 29 B7R0.13 CC(C)(CN)C(N)=O A12146 [0,0,0,0,1,0|3,0,0]=4 30 B7R0.13 CC(C)(CO)C(=O)O H68365 [0,0,0,0,1,0|3,0,0]=4 31 B7R0.13 CC[C@@](C)(N)C(=O)O K69340 [0,0,0,0,1,0|3,0,0]=4 32 B7R0.13 CC[C@](C)(N)C(=O)O K68055 [0,0,0,0,1,0|3,0,0]=4 33 B6R0.2 CC(=O)NC(C)C P40402 [2,0,0,0,0,0|1,0,0]=3 34 B6R0.2 CC(=O)O[C@H](C)Br B40231 [2,0,0,0,0,0|2,0,0]=4 35 B6R0.2 CC(C)C[C@H](C)N M43511 [2,0,0,0,0,0|1,0,1]=4 36 B6R0.2 CN(C)CC(=O)Cl D40251 [2,0,0,0,0,0|2,0,0]=4 37 B6R0.2 C[C@@H](N)CC(=O)O A37837 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.2 C[C@@H](N)CC(=O)O A40348 [2,0,0,0,0,0|2,0,0]=4 39 B6R0.2 C[C@@H](O)CC(=O)[O-] S37350 [2,0,0,0,0,0|1,1,0]=4 40 B6R0.2 C[C@H](N)CC(=O)O A40265 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.2 C[C@H](O)CC(=O)O H38871 [2,0,0,0,0,0|1,1,0]=4 42 B6R0.2 C[C@H](O)CC(=O)[O-] S40298 [2,0,0,0,0,0|1,1,0]=4 43 B6R0.4 CC(=O)CCCCl C68599 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.4 CCCCC(=O)[O-] S38573 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.4 CNCCC(=O)O M40350 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.4 COCCC(=O)O M40255 [2,0,0,0,0,0|1,1,0]=4 47 B6R0.5 C=CCC(C)(C)O M8263 [2,0,0,0,0,0|0,1,1]=4 48 B6R0.5 CC(C)(C)CCBr B41571 [2,0,0,0,0,0|1,0,1]=4 49 B6R0.5 CCC[N+](C)(C)C T43586 [2,0,0,0,0,0|1,0,1]=4 50 B6R0.5 CNCC(C)(C)O M40445 [2,0,0,0,0,0|1,1,0]=4 51 B6R0.5 COCC(C)(C)O M40434 [2,0,0,0,0,0|1,1,0]=4 52 B6R0.8 CNC(C)(C)CO M40446 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.8 COC(C)(C)CN M6043 [2,0,0,0,0,0|1,1,0]=4 54 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O A61564 [1,1,0,0,0,0|1,1,0]=4 55 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O A68038 [1,1,0,0,0,0|1,1,0]=4 56 B8R0.16 COC(CC(C)=O)OC D39203 [1,1,0,0,0,0|0,1,0]=3 57 B8R0.19 CC[C@H](N)CC(=O)OC M43495 [1,1,0,0,0,0|2,0,0]=4 58 B8R0.23 CC(=O)C[C@H](C)C(=O)O M14719 [1,1,0,0,0,0|2,0,0]=4 59 B8R0.27 CC(C)(C)C(=O)C(=O)O D41469 [1,1,0,0,0,0|1,0,1]=4 60 B8R0.27 CC(C)(C)[C@H](N)C(=O)O A22282 [1,1,0,0,0,0|1,0,0]=3 61 B8R0.27 CC(C)(C)[C@H](N)C(=O)O A67484 [1,1,0,0,0,0|1,0,0]=3 62 B8R0.27 CC(C)(C)[C@H](N)C(N)=O A43510 [1,1,0,0,0,0|1,0,0]=3 63 B8R0.27 CC(C)(C)[C@H](O)C(=O)O H41560 [1,1,0,0,0,0|1,0,0]=3 64 B8R0.27 CC(C)(O)[C@@H](N)C(=O)O A40416 [1,1,0,0,0,0|1,1,0]=4 65 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O A24088 [1,1,0,0,0,0|1,0,0]=3 66 B8R0.27 CC(C)(S)[C@H](N)C(=O)O A69092 [1,1,0,0,0,0|1,0,0]=3 67 B8R0.36 COC(C)(OC)C(C)=O D41555 [0,1,0,0,1,0|0,1,0]=3 68 B10R0.141 COC(=O)C(C)(C)CC(=O)O M38661 [0,2,0,0,0,0|1,1,0]=4 69 B10R0.7 CCOC(=O)CC(C)(C)CN D64492 [0,2,0,0,0,0|2,0,0]=4 70 B8R1.4 CN1CCCC(=O)C1 M13651 [1,0,0,1,0,0|2,0,0]=4 71 B8R1.4 C[C@@H]1CC(=O)CCN1 M10735 [1,0,0,1,0,0|1,0,0]=3 72 B8R1.4 C[C@@H]1CC(=O)CCO1 M11329 [1,0,0,1,0,0|0,1,0]=3 73 B8R1.4 C[C@H]1CC(=O)CCN1 M10734 [1,0,0,1,0,0|1,0,0]=3 74 B8R1.4 C[C@H]1CC(=O)CCN1 M19737 [1,0,0,1,0,0|1,0,0]=3 75 B8R1.4 C[C@H]1CC(=O)CCN1 M8156 [1,0,0,1,0,0|1,0,0]=3 76 B8R1.4 C[C@H]1CC(=O)CCO1 M11328 [1,0,0,1,0,0|0,1,0]=3 77 B8R1.4 C[C@H]1CC(=O)CCO1 M14197 [1,0,0,1,0,0|0,1,0]=3 78 B8R1.4 C[C@H]1CCCC(=O)N1 M23832 [1,0,0,1,0,0|2,0,0]=4 79 B8R1.4 C[C@H]1CCNC(=O)C1 M23793 [1,0,0,1,0,0|2,0,0]=4 80 B8R1.18 CC1=CC(=O)C[C@@H]1C D43712 [1,0,0,1,0,0|1,0,1]=4 81 B8R1.31 CC1NCC1C(=O)O M27890 [1,0,0,1,0,0|2,0,0]=4 82 B8R1.34 O=C(O)CC1CCC1 C24745 [1,0,0,1,0,0|2,0,0]=4 83 B8R1.62 CC1(CO)CC(=O)C1 H20258 [1,0,0,1,0,0|2,0,0]=4 84 B8R1.77 CC1(C)C[C@@H]1C(=O)O D19962 [1,0,0,1,0,0|1,0,0]=3 85 B8R1.77 CC1(C)C[C@@H]1C(=O)O D25255 [1,0,0,1,0,0|1,0,0]=3 86 B8R1.77 CC1(C)C[C@@H]1C(N)=O D68613 [1,0,0,1,0,0|1,0,0]=3 87 B8R1.72 CC1(C)CNCCN1 D13386 [1,0,0,1,0,0|2,0,0]=4 88 B8R1.72 CC1(C)CNCCO1 D11989 [1,0,0,1,0,0|1,1,0]=4 89 B8R1.72 CC1(C)CNCCO1 D1343 [1,0,0,1,0,0|1,1,0]=4 90 B8R1.72 CC1(C)COCCN1 D24429 [1,0,0,1,0,0|2,0,0]=4 91 B8R1.63 CCC1(C(=O)O)CC1 E29679 [0,0,0,1,1,0|2,0,0]=4 92 B8R1.78 CC(=O)C1(C)COC1 M7156 [0,0,0,1,1,0|2,0,0]=4 93 B8R1.78 CC1(C(=O)O)CCC1 M11732 [0,0,0,1,1,0|2,0,0]=4 94 B10R1.63 CC1(C)CCC(=O)CC1=O D47019 [0,0,0,1,0,1|2,0,0]=4 95 B10R1.359 CC1(C)OC[C@@H](C(=O)[O-])O1 P61519 [0,0,0,1,0,1|1,1,0]=4 96 B10R1.359 CC1(C)OC[C@H](C(=O)O)O1 D37192 [0,0,0,1,0,1|1,1,0]=4 97 B10R1.473 CC1(C#N)CCC(=O)CC1 M17645 [0,0,0,1,0,1|2,0,0]=4 98 B10R1.473 CC[N+]1(C)CCC(=O)CC1 E46624 [0,0,0,1,0,1|2,0,0]=4 99 B10R1.83 CC1(C)C(=O)C[C@@H]1C(=O)O D11839 [0,1,0,1,0,0|2,0,0]=4 100 B10R1.83 CC1(C)C(N)CC1C(=O)O A15243 [0,1,0,1,0,0|2,0,0]=4 101 B10R1.83 CC1(C)[C@@H](C(=O)O)C[C@H]1N A60251 [0,1,0,1,0,0|2,0,0]=4 102 B10R1.83 CC1(C)[C@@H](N)C[C@@H]1C(=O)O A15244 [0,1,0,1,0,0|2,0,0]=4 103 B10R1.83 CC1(C)[C@@H](N)C[C@H]1C(=O)O A6050 [0,1,0,1,0,0|2,0,0]=4 104 B10R1.128 CC1(C)CNC[C@@H]1C(=O)O D46493 [0,1,0,1,0,0|2,0,0]=4 105 B10R1.310 CN1CC(C)(C)[C@H]1C(=O)O A30113 [0,1,0,1,0,0|2,0,0]=4 106 B10R1.329 CC1(C)CC(=O)CC(=O)N1 D67601 [0,1,0,1,0,0|1,0,1]=4 107 B10R1.329 CC1=CC(=O)CC(C)(C)C1 T60774 [0,1,0,1,0,0|1,0,1]=4 108 B10R2.534 O=C1CCCC2(CC2)C1 S60470 [0,0,0,2,0,0|1,0,0]=3 109 B10R2.534 O=C1CCCC2(CC2)N1 A43767 [0,0,0,2,0,0|2,0,0]=4 110 B10R2.638 O=C(O)[C@H]1CC12CCC2 S21784 [0,0,0,2,0,0|2,0,0]=4 111 B10R2.358 O=C(O)[C@H]1CCC12CC2 S59639 [0,0,0,2,0,0|2,0,0]=4 112 B10R2.365 O=C(O)CC12CC(C1)C2 B60087 [0,0,0,2,0,0|2,0,0]=4 113 B6R0.3 CCN(C)C(C)=O E40404 [1,0,0,0,1,0|2,0,0]=4 114 B6R0.3 CC[C@@H](C)C(=O)O M40381 [1,0,0,0,1,0|2,0,0]=4 115 B6R0.3 CN[C@@H](C)C(=O)O M68914 [1,0,0,0,1,0|2,0,0]=4 116 B6R0.3 CN[C@H](C)C(=O)O M63076 [1,0,0,0,1,0|2,0,0]=4 117 B6R0.3 CON(C)C(C)=O M3307 [1,0,0,0,1,0|1,1,0]=4 118 B6R0.3 CO[C@@H](C)C(=O)O M11053 [1,0,0,0,1,0|1,1,0]=4 119 B6R0.3 CO[C@@H](C)C(=O)O M69861 [1,0,0,0,1,0|1,1,0]=4 120 B6R0.3 CO[C@H](C)C(=O)O M8894 [1,0,0,0,1,0|1,1,0]=4 121 B6R0.7 CC(C)(Br)C(N)=O B38472 [1,0,0,0,1,0|2,0,0]=4 122 B6R0.7 CC(C)(C)C(=N)N P41342 [1,0,0,0,1,0|2,0,0]=4 123 B6R0.7 CC(C)(C)C(=O)[O-] P36605 [1,0,0,0,1,0|1,0,0]=3 124 B6R0.7 CC(C)(C)C(=O)[O-] S41305 [1,0,0,0,1,0|1,0,0]=3 125 B6R0.7 CC(C)(C)C(N)=O T40403 [1,0,0,0,1,0|1,0,0]=3 126 B6R0.7 CC(C)(C)C(N)=S D40417 [1,0,0,0,1,0|1,1,0]=4 127 B6R0.7 CC(C)(C)[S@@](N)=O B8185 [1,0,0,0,1,0|2,0,0]=4 128 B6R0.7 CC(C)(C)[S@@](N)=O M29758 [1,0,0,0,1,0|2,0,0]=4 129 B6R0.7 CC(C)(F)C(=O)O F60900 [1,0,0,0,1,0|2,0,0]=4 130 B6R0.7 CC(C)(O)C(N)=O H40266 [1,0,0,0,1,0|1,1,0]=4 131 B6R0.7 C[C@@H](N)C(C)(C)C D23001 [1,0,0,0,1,0|1,0,1]=4 132 B8R0.29 CC(C)(C)NCC(=O)O B43496 [1,0,0,0,0,1|1,0,0]=3 133 B8R0.29 CC(C)(C)OCC(=O)O B41556 [1,0,0,0,0,1|1,0,0]=3