0 B10R1.18 C[C@H](N)CC1CCCCC1 C75565 [0,0,0,0,0,0|2,0,1]=3 1 B10R1.18 C[C@H](O)CC1CCNCC1 D79799 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.18 O=C(O)C[C@H]1CNCCO1 C72399 [0,0,0,0,0,0|2,0,0]=2 3 B9R1.8 C=CC[C@H]1CCCCN1 D81549 [1,0,0,0,0,0|2,0,0]=3 4 B9R1.8 C=CC[C@H]1CCCCN1 Y11433 [1,0,0,0,0,0|2,0,0]=3 5 B9R1.8 CCC[C@H]1CCCCN1 Y10909 [1,0,0,0,0,0|2,0,1]=4 6 B9R1.8 COC[C@H]1CCCCN1 C76178 [1,0,0,0,0,0|3,0,0]=4 7 B11R1.20 CN(C)C[C@H]1CC[C@H](N)CC1 C12532 [0,1,0,0,0,0|3,0,0]=4 8 B11R1.20 C[C@H]1CC[C@H](CC(=O)O)CC1 50017 [0,1,0,0,0,0|0,0,0]=1 9 B11R1.40 NNC(=O)CN1CCOCC1 D96327 [0,1,0,0,0,0|3,0,0]=4 10 B9R0.2 NC(=O)CCCCCCO AC4329 [0,0,1,0,0,0|2,0,0]=3 11 B9R0.4 CCCC[C@H](N)CC(=O)O D85241 [0,0,1,0,0,0|1,0,0]=2 12 B9R0.4 CCCC[C@H](N)CC(=O)O D85242 [0,0,1,0,0,0|1,0,0]=2 13 B11R2.10 O=C1NC2CCNCC2O1 P14510 [0,0,0,1,0,0|2,0,0]=3 14 B11R2.678 OC1CC2CNCC(C1)C2 P14734 [0,0,0,1,0,0|2,0,1]=4 15 B11R2.703 O=C1CC2(CCCNC2)C1 D96593 [0,0,0,1,0,0|2,0,0]=3 16 B11R2.860 O=C(O)C[C@H]1[C@@H]2COC[C@@H]21 37971 [0,0,0,1,0,0|1,0,0]=2 17 B11R2.1824 CC(=O)N1C2CNCC1C2 P18912 [0,0,0,1,0,0|3,0,0]=4 18 B11R2.1824 O=C(O)C1C2CNCC1C2 P13834 [0,0,0,1,0,0|1,0,0]=2 19 B9R1.6 O=C(O)[C@H]1CCCOC1 85696 [0,0,0,0,1,0|1,0,0]=2 20 B9R1.6 O=C(O)[C@H]1CCCOC1 85697 [0,0,0,0,1,0|1,0,0]=2 21 B11R1.91 O=C(O)C#CC1CCCCC1 O10996 [0,0,0,0,0,1|0,0,1]=2 22 B11R1.91 O=C(O)CC[C@H]1CNCCO1 P19696 [0,0,0,0,0,1|2,0,0]=3 23 B11R1.91 O=C(O)CC[C@H]1CNCCO1 P19716 [0,0,0,0,0,1|2,0,0]=3 24 B8R0.4 NCCCCCCCO D74762 [1,0,1,0,0,0|1,0,1]=4 25 B8R0.7 NCCOCCC(=O)O C72750 [1,0,1,0,0,0|2,0,0]=4 26 B8R0.5 CCC[C@H](N)CC(=O)O Y13601 [1,0,1,0,0,0|1,0,0]=3 27 B8R1.2 BrCC1CCSCC1 D84726 [2,0,0,0,0,0|2,0,0]=4 28 B8R1.2 CC[C@H]1CCCCN1 Y10393 [2,0,0,0,0,0|1,0,1]=4 29 B8R1.2 FC[C@H]1CCCCN1 P12638 [2,0,0,0,0,0|2,0,0]=4 30 B8R1.2 FC[C@H]1CCCCN1 P14249 [2,0,0,0,0,0|2,0,0]=4 31 B8R1.2 NC[C@H]1CCCOC1 P15860 [2,0,0,0,0,0|2,0,0]=4 32 B8R1.2 NC[C@H]1CCCOC1 P15862 [2,0,0,0,0,0|2,0,0]=4 33 B8R1.2 OC[C@H]1CCCCO1 92919 [2,0,0,0,0,0|1,0,0]=3 34 B8R1.2 OC[C@H]1CCCCO1 P13405 [2,0,0,0,0,0|1,0,0]=3 35 B8R1.2 OC[C@H]1CCCOC1 P13406 [2,0,0,0,0,0|1,0,0]=3 36 B8R1.2 OC[C@H]1CCCOC1 P13407 [2,0,0,0,0,0|1,0,0]=3 37 B10R0.4 C#CCCCCCCC(=O)O AT18741 [0,1,1,0,0,0|0,0,1]=3 38 B10R0.4 O=C(O)COCCOCCO C70220 [0,1,1,0,0,0|2,0,0]=4 39 B10R0.74 COC(=O)CCCCCCO W16829 [0,1,1,0,0,0|1,0,0]=3 40 B10R0.23 CCC[C@@H](CC(=O)O)C(=O)O D93521 [0,1,1,0,0,0|1,0,1]=4 41 B10R1.1 N#CC[C@H]1CC[C@H](N)CC1 P14151 [1,1,0,0,0,0|1,0,1]=4 42 B10R1.1 N[C@H]1CC[C@H](CCO)CC1 P16378 [1,1,0,0,0,0|0,0,1]=3 43 B10R1.15 N[C@@H](CO)C1CCCCC1 Y14570 [1,1,0,0,0,0|0,0,1]=3 44 B10R1.13 CC(=O)[C@H]1CC[C@H](N)CC1 AT26085 [0,1,0,0,1,0|1,0,0]=3 45 B10R1.13 CC1CCC(C(=O)O)CO1 W16296 [0,1,0,0,1,0|1,0,0]=3 46 B10R1.13 C[C@H]1CC[C@@H](C(=O)O)CC1 C90647 [0,1,0,0,1,0|0,0,0]=2 47 B10R1.13 NC(=O)[C@@H]1CC[C@@H](N)CO1 D97069 [0,1,0,0,1,0|2,0,0]=4 48 B10R1.61 CC(=O)C1CCCCC1F P18235 [0,1,0,0,1,0|1,0,0]=3 49 B10R1.61 C[C@H]1OCCN[C@@H]1C(=O)O W17674 [0,1,0,0,1,0|2,0,0]=4 50 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O D85978 [0,1,0,0,1,0|0,0,0]=2 51 B10R1.61 N[C@H]1CCCC[C@H]1C(=O)O Y13544 [0,1,0,0,1,0|0,0,0]=2 52 B10R1.113 CC1CNCC(C(=O)O)C1 D78840 [0,1,0,0,1,0|1,0,0]=3 53 B10R1.113 C[C@@H]1CNC[C@@H](C(=O)O)C1 P19966 [0,1,0,0,1,0|1,0,0]=3 54 B10R1.113 C[C@@H]1CNC[C@@H](C(=O)O)C1 P19967 [0,1,0,0,1,0|1,0,0]=3 55 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)C1 P19965 [0,1,0,0,1,0|1,0,0]=3 56 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)C1 P19968 [0,1,0,0,1,0|1,0,0]=3 57 B10R1.113 O=C(O)[C@@H]1C[C@@H](O)CCN1 C72340 [0,1,0,0,1,0|1,0,0]=3 58 B10R1.113 O=C(O)[C@H]1CCC[C@H](O)C1 P19276 [0,1,0,0,1,0|0,0,0]=2 59 B10R1.363 C[C@@]1(C(=O)O)CCCCN1 C10522 [0,1,0,0,1,0|1,0,0]=3 60 B10R1.363 C[C@@]1(C(=O)O)CCCCN1 P17191 [0,1,0,0,1,0|1,0,0]=3 61 B10R1.363 C[C@@]1(C(=O)O)CCCCO1 D76456 [0,1,0,0,1,0|1,0,0]=3 62 B10R1.363 C[C@@]1(C(=O)O)CCCCO1 D79579 [0,1,0,0,1,0|1,0,0]=3 63 B10R1.54 O=C(O)C[C@@H]1CC[C@H](O)C1 P19536 [0,1,0,0,1,0|0,0,0]=2 64 B12R1.43 N[C@@H](CC1CCOCC1)C(=O)O P15806 [0,1,0,0,0,1|1,0,0]=3 65 B12R1.43 N[C@@H](CN1CCNCC1)C(=O)O 11049 [0,1,0,0,0,1|2,0,0]=4 66 B12R1.1819 CC1(C)CCC(CC(=O)O)CC1 W19325 [0,2,0,0,0,0|0,0,0]=2 67 B12R1.32 CCOC(=O)C[C@H]1CCCNC1 61924 [0,2,0,0,0,0|1,0,0]=3 68 B12R1.50 COC(=O)CC1CNCC(C)C1 P16235 [0,2,0,0,0,0|1,0,0]=3 69 B12R1.371 COC(=O)C[C@H]1CCCNC1=O P18962 [0,2,0,0,0,0|1,0,1]=4 70 B10R1.348 O=C(O)[C@@H]1CCCCCN1 P19284 [0,0,1,1,0,0|1,0,0]=3 71 B10R1.348 O=C(O)[C@@H]1CCCCCN1 P20954 [0,0,1,1,0,0|1,0,0]=3 72 B10R1.165 CCC1CN(C)[C@@H]1C(=O)O P15975 [0,0,1,1,0,0|1,0,0]=3 73 B10R2.1 N[C@H]1CC12CCCCC2 D84852 [1,0,0,1,0,0|1,0,1]=4 74 B10R2.484 C1CCC2(CC1)CCN2 P10691 [1,0,0,1,0,0|1,0,1]=4 75 B10R2.484 C1CCC2(CC1)CCN2 W13908 [1,0,0,1,0,0|1,0,1]=4 76 B10R2.344 O=C(O)C12CCCC1C2 D96790 [0,0,0,1,1,0|0,0,0]=2 77 B10R2.344 O=C(O)C12CCNC1C2 91926 [0,0,0,1,1,0|1,0,0]=3 78 B10R2.344 O=C(O)C12CNCC1C2 38335 [0,0,0,1,1,0|1,0,0]=3 79 B10R2.351 O=C(O)C1C2CNCC21 60015 [0,0,0,1,1,0|1,0,0]=3 80 B10R2.355 O=C(O)[C@H]1NC[C@@H]2C[C@H]12 P15778 [0,0,0,1,1,0|1,0,0]=3 81 B10R2.355 O=C(O)[C@H]1NC[C@H]2C[C@H]21 P15783 [0,0,0,1,1,0|1,0,0]=3 82 B10R2.357 O=C(O)[C@@H]1C[C@@H]2C[C@@H]2N1 P16397 [0,0,0,1,1,0|1,0,0]=3 83 B10R2.357 O=C(O)[C@@H]1C[C@H]2C[C@H]2N1 P20232 [0,0,0,1,1,0|1,0,0]=3 84 B10R2.2 O=C1C[C@@H]2COC[C@@H]2C1 P21060 [0,0,0,1,1,0|2,0,0]=4 85 B10R2.2 O=C1C[C@H]2COC[C@@H]2C1 P19920 [0,0,0,1,1,0|2,0,0]=4 86 B10R2.316 O=C1CC2(CCOC2)C1 AT10549 [0,0,0,1,1,0|2,0,0]=4 87 B12R2.250 O=C(O)[C@H]1CC12CCOCC2 P19519 [0,0,0,1,0,1|1,0,0]=3 88 B12R2.250 O=C(O)[C@H]1CC12CCOCC2 P19520 [0,0,0,1,0,1|1,0,0]=3 89 B12R2.1392 O=C(O)[C@@H]1CC2CCN1CC2 C11471 [0,0,0,1,0,1|1,0,0]=3 90 B12R2.1392 O=C(O)[C@@H]1CC2CCN1CC2 C12118 [0,0,0,1,0,1|1,0,0]=3 91 B12R2.1392 O=C(O)[C@@H]1CN2CCN1CC2 D97063 [0,0,0,1,0,1|2,0,0]=4 92 B12R2.1392 O=C(O)[C@H]1NC2CCC1CC2 P19041 [0,0,0,1,0,1|0,0,0]=2 93 B12R2.2918 O=C1CC[C@@]2(CCCNC2)O1 22963 [0,0,0,1,0,1|1,0,0]=3 94 B12R2.1365 O=C(O)C1C2CCC1CNC2 P12621 [0,0,0,1,0,1|0,0,0]=2 95 B12R2.18 CN1C(=O)O[C@H]2CNCC[C@H]21 39260 [0,1,0,1,0,0|2,0,0]=4 96 B12R2.3810 COC(=O)C1C2CNCC1C2 38394 [0,1,0,1,0,0|1,0,0]=3 97 B8R0.8 N[C@@H](CCCO)C(=O)O 51288 [0,0,1,0,1,0|2,0,0]=4 98 B8R1.8 C=CC[C@H]1CCCN1 Y11188 [1,0,0,0,1,0|2,0,0]=4 99 B8R1.7 NC(=O)[C@H]1CCNC1 30954 [0,0,0,0,2,0|2,0,0]=4 100 B8R1.7 O=C(O)C1CSSC1 D82957 [0,0,0,0,2,0|2,0,0]=4 101 B8R1.34 O=C(O)C[C@H]1CCO1 P19430 [0,0,0,0,2,0|1,0,0]=3