0 B8R0.37 CC(C)C(C)(N)C(N)=O 22146 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.13 CCC(C)(C)C(=O)Cl 36536 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.13 CCC(C)(N)C(=O)O 30150 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.13 CCC(F)(F)C(=O)O 15470 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.13 CC[C@@](C)(N)C(=O)O 30164 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.13 CC[C@](C)(N)C(=O)O 29949 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.13 CC[C@](C)(N)C(=O)O 35837 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.13 C[C@@](N)(CS)C(=O)O 28165 [1,0,0,0,0,0|1,1,1]=4 10 B7R0.13 C[C@](N)(CO)C(=O)O 25597 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [1,0,0,0,0,0|1,0,1]=3 16 B7R0.16 CC(O)C(N)C(=O)O 12340 [1,0,0,0,0,0|1,0,2]=4 17 B7R0.16 CC(O)C(N)C(=O)O 20724 [1,0,0,0,0,0|1,0,2]=4 18 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [1,0,0,0,0,0|1,0,2]=4 19 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [1,0,0,0,0,0|1,0,2]=4 20 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [1,0,0,0,0,0|1,0,2]=4 21 B7R0.16 NC(=O)C(N)C(N)=O 24631 [1,0,0,0,0,0|3,0,0]=4 22 B7R0.16 O=C(O)C(O)C(=O)O 2066 [1,0,0,0,0,0|1,0,0]=2 23 B9R0.28 COC(=O)C(C)(C)C(C)=O 23356 [0,1,0,0,0,0|1,0,0]=2 24 B9R0.80 C[C@](O)(C(=O)O)C(F)(F)F 35773 [0,1,0,0,0,0|2,0,1]=4 25 B9R1.168 O=C(O)C1(C(=O)O)CC1 32262 [0,0,0,1,0,0|2,0,0]=3 26 B9R0.11 CC(=O)OC(C)(C)C(=O)Br 17437 [0,0,0,0,0,1|2,0,0]=3 27 B9R0.11 O=C(O)CC(F)(F)C(=O)O 23428 [0,0,0,0,0,1|3,0,0]=4 28 B6R0.3 C=CC(N)C(=O)O 21785 [2,0,0,0,0,0|1,0,1]=4 29 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [2,0,0,0,0,0|1,0,1]=4 30 B6R0.3 C=C[C@H](N)C(=O)O 21786 [2,0,0,0,0,0|1,0,1]=4 31 B6R0.3 C=C[C@H](N)C(=O)O 29432 [2,0,0,0,0,0|1,0,1]=4 32 B6R0.3 CC(CN)C(=O)O 21922 [2,0,0,0,0,0|1,0,1]=4 33 B6R0.3 CC(CN)C(=O)O 30383 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.3 CCC(Br)C(=O)O 14564 [2,0,0,0,0,0|1,0,1]=4 35 B6R0.3 CCC(N)C(=O)O 27168 [2,0,0,0,0,0|1,0,1]=4 36 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.3 CC[C@@H](C)C(=O)O 32186 [2,0,0,0,0,0|0,0,1]=3 38 B6R0.3 CC[C@@H](N)C(=O)O 13431 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.3 CC[C@@H](N)C(=O)O 15607 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.3 CC[C@H](Br)C(=O)O 8279 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.3 CC[C@H](C)C(=O)O 36048 [2,0,0,0,0,0|0,0,1]=3 42 B6R0.3 CC[C@H](C)C(=O)O 36048 [2,0,0,0,0,0|0,0,1]=3 43 B6R0.3 CC[C@H](N)C(=O)O 16473 [2,0,0,0,0,0|1,0,1]=4 44 B6R0.3 CC[C@H](N)C(=O)O 16477 [2,0,0,0,0,0|1,0,1]=4 45 B6R0.3 CC[C@H](O)C(=O)O 8265 [2,0,0,0,0,0|0,0,1]=3 46 B6R0.3 CN[C@@H](C)C(=O)O 24906 [2,0,0,0,0,0|1,0,0]=3 47 B6R0.3 C[C@H](CO)C(=O)O 14230 [2,0,0,0,0,0|0,0,2]=4 48 B6R0.3 C\C=C(/C)C(=O)O 30426 [2,0,0,0,0,0|0,0,1]=3 49 B6R0.3 NCC(O)C(=O)O 23947 [2,0,0,0,0,0|1,0,1]=4 50 B6R0.3 NC[C@H](O)C(=O)O 26012 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.7 CC(=O)C(C)(C)O 20018 [2,0,0,0,0,0|0,0,1]=3 52 B6R0.7 CC(C)(Br)C(=O)Br 18672 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.7 CC(C)(C)C(=O)O 16826 [2,0,0,0,0,0|1,0,0]=3 54 B6R0.7 CC(C)(C)C(=O)[O-] 31972 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.7 CC(C)(C)C(O)=S 15276 [2,0,0,0,0,0|1,1,0]=4 56 B6R0.7 CC(C)(N)C(=O)O 16474 [2,0,0,0,0,0|1,0,0]=3 57 B6R0.7 CC(C)(N)C(N)=O 31964 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.7 CC(F)(F)C(=O)O 35923 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.2 CC(C)=CC(=O)O 21295 [2,0,0,0,0,0|1,0,1]=4 60 B6R0.2 CC(O)CC(=O)O 13860 [2,0,0,0,0,0|0,0,2]=4 61 B6R0.2 CN(C)CC(=O)O 21520 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.2 C[C@@H](N)CC(=O)O 30087 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.2 C[C@H](N)CC(=O)O 13856 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.2 O=C(O)CC(=O)O 35063 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [2,0,0,0,0,0|2,0,0]=4 66 B8R0.12 C=CCC(C)(C)C(=O)O 12797 [1,1,0,0,0,0|1,0,1]=4 67 B8R0.12 C=CC[C@@](C)(N)C(=O)O 30177 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.12 C=CC[C@](C)(N)C(=O)O 30178 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.12 CC(C)(CCN)C(=O)O 33781 [1,1,0,0,0,0|1,0,1]=4 70 B8R0.13 CC[C@](C)(N)C(=O)OC 30388 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.2 COC(=O)C(N)C(C)=O 24594 [1,1,0,0,0,0|1,0,0]=3 72 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [1,1,0,0,0,0|0,0,2]=4 73 B10R0.47 COC(=O)CC(C)(C)C(=O)O 33985 [0,1,0,0,0,1|1,0,0]=3 74 B10R0.141 COC(=O)C(C)(C)CC(=O)O 27854 [0,1,0,0,0,1|1,0,0]=3 75 B10R0.36 CCOC(=O)C(C)(C)C(=O)O 22627 [0,2,0,0,0,0|1,0,0]=3 76 B10R0.36 CCOC(=O)C(C)(C)C(C)=O 23357 [0,2,0,0,0,0|1,0,0]=3 77 B10R0.36 CCOC(=O)C(F)(F)C(C)=O 24799 [0,2,0,0,0,0|2,0,0]=4 78 B8R1.63 CCC1(C(=O)O)CC1 23968 [1,0,0,1,0,0|1,0,1]=4 79 B8R1.78 NC1(C(=O)O)CCC1 13879 [1,0,0,1,0,0|1,0,1]=4 80 B8R1.78 NC1(C(=O)O)CCC1 19788 [1,0,0,1,0,0|1,0,1]=4 81 B8R1.78 O=C(O)C1(Br)CCC1 35338 [1,0,0,1,0,0|1,0,1]=4 82 B8R1.50 CC1=C(O)C(=O)CO1 7034 [1,0,0,1,0,0|1,0,1]=4 83 B8R1.50 CC1C(=O)CCC1=O 2206 [1,0,0,1,0,0|1,0,0]=3 84 B8R1.50 O=C1CCC(=O)N1O 10972 [1,0,0,1,0,0|2,0,0]=4 85 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [1,0,0,1,0,0|0,0,2]=4 86 B10R1.291 CC(=O)C1(C)CCOC1=O 24344 [0,1,0,1,0,0|1,0,0]=3 87 B10R1.364 NC(=O)C1(C(=O)O)CCC1 13920 [0,1,0,1,0,0|2,0,0]=4 88 B10R1.364 O=C(O)C1(C(=O)O)CCC1 14151 [0,1,0,1,0,0|2,0,0]=4 89 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [1,0,0,0,0,1|0,0,0]=2 90 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [1,0,0,0,0,1|0,0,0]=2 91 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [1,0,0,0,0,1|1,0,0]=3 92 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [1,0,0,0,0,1|0,0,0]=2 93 B8R0.23 CC(C)CC(O)C(=O)O 22723 [1,0,0,0,0,1|1,0,1]=4 94 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [1,0,0,0,0,1|1,0,1]=4 95 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [1,0,0,0,0,1|2,0,0]=4 96 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [1,0,0,0,0,1|2,0,0]=4 97 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [1,0,0,0,0,1|2,0,0]=4 98 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [1,0,0,0,0,1|2,0,0]=4 99 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [1,0,0,0,0,1|2,0,0]=4 100 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [1,0,0,0,0,1|2,0,0]=4 101 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [1,0,0,0,0,1|2,0,0]=4 102 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [1,0,0,0,0,1|2,0,0]=4 103 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [1,0,0,0,0,1|2,0,0]=4 104 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [1,0,0,0,0,1|2,0,0]=4 105 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [1,0,0,0,0,1|2,0,0]=4 106 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [1,0,0,0,0,1|1,0,0]=3 107 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [1,0,0,0,0,1|1,1,0]=4 108 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [1,0,0,0,0,1|2,0,0]=4 109 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [1,0,0,0,0,1|1,0,0]=3 110 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [1,0,0,0,0,1|2,0,0]=4 111 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [1,0,0,0,0,1|2,0,0]=4