0 B9R1.3 CC1CCCC(C)C1C T71900 [1,0,0,0,0,0|1,0,1]=3 1 B9R1.3 CN1CCC[C@H](N)C1=O P11331 [1,0,0,0,0,0|2,0,0]=3 2 B9R1.3 C[C@@H]1NCCN(C)C1=O C14663 [1,0,0,0,0,0|2,0,0]=3 3 B9R1.3 C[C@@H]1NCCN(C)C1=O F53792 [1,0,0,0,0,0|2,0,0]=3 4 B9R1.3 C[C@@H]1NCCN(C)C1=O F53796 [1,0,0,0,0,0|2,0,0]=3 5 B9R1.3 C[C@H]1CNC[C@@H](C)N1C H11573 [1,0,0,0,0,0|3,0,0]=4 6 B9R1.66 CC1(C)CCC[C@H](O)C1 F20634 [1,0,0,0,0,0|1,0,1]=3 7 B9R1.66 CC1(C)COC[C@@H](N)O1 65986 [1,0,0,0,0,0|3,0,0]=4 8 B9R1.66 CC1(C)C[C@@H](N)CCO1 32721 [1,0,0,0,0,0|2,0,1]=4 9 B9R1.66 CC1(C)C[C@@H](N)CCS1 89937 [1,0,0,0,0,0|2,0,1]=4 10 B9R1.66 CC1(C)C[C@@H](O)CCN1 Y10086 [1,0,0,0,0,0|2,0,1]=4 11 B9R1.66 C[C@H]1CCCC(C)(C)C1 T72270 [1,0,0,0,0,0|0,0,1]=2 12 B9R1.66 C[C@H]1COCC(C)(C)N1 F19092 [1,0,0,0,0,0|2,0,0]=3 13 B9R1.66 C[C@H]1COCC(C)(C)N1 F19096 [1,0,0,0,0,0|2,0,0]=3 14 B11R1.325 CC1CC(=O)CC(C)(C)C1O E71662 [0,1,0,0,0,0|0,0,3]=4 15 B11R1.511 CC1(C)C(=O)CC[C@H](Br)C1=O P15160 [0,1,0,0,0,0|1,0,1]=3 16 B11R1.945 CC1(C)CCCC(C#N)=C1Cl 57619 [0,1,0,0,0,0|1,0,2]=4 17 B11R1.1322 CC1(C)CCCC(C)(C)C1N F53550 [0,1,0,0,0,0|1,0,1]=3 18 B11R1.1322 [2H]C1([2H])CCCC([2H])([2H])C1=O D98108 [0,1,0,0,0,0|3,0,0]=4 19 B9R0.1 CC[C@H](C)CCCC(C)C T70540 [0,0,1,0,0,0|1,0,1]=3 20 B9R0.25 C[C@H](C#N)C(=O)C(C)(C)C AT25050 [0,0,1,0,0,0|1,0,1]=3 21 B9R0.60 COC(=O)C(C)(C)CC#N AT25865 [0,0,1,0,0,0|2,0,1]=4 22 B9R0.60 COC[C@](C)(N)C(=O)OC AT12795 [0,0,1,0,0,0|3,0,0]=4 23 B9R1.138 CC1NCC(C)(C)C1O 94945 [0,0,0,0,1,0|1,0,2]=4 24 B9R1.138 CN1CCC(C)(C)C1=O F18102 [0,0,0,0,1,0|1,0,0]=2 25 B8R0.28 C=C(C)CCCC(C)C T70747 [1,0,1,0,0,0|0,0,1]=3 26 B8R0.28 CC(=O)CCCN(C)C AC6136 [1,0,1,0,0,0|1,0,1]=4 27 B8R0.28 CC(C)CNCC(C)C A11894 [1,0,1,0,0,0|1,0,1]=4 28 B8R0.3 CCCC(C)C(C)CC T71461 [1,0,1,0,0,0|1,0,1]=4 29 B8R0.3 CCC[C@H](N)C(=O)OC F20626 [1,0,1,0,0,0|2,0,0]=4 30 B8R0.8 CC(C)C(=O)CCC#N F51230 [1,0,1,0,0,0|1,0,1]=4 31 B8R0.8 CCCCC(=O)[C@H](C)N D78735 [1,0,1,0,0,0|1,0,0]=3 32 B8R0.8 CCCC[C@H](C)C(C)C T70746 [1,0,1,0,0,0|1,0,1]=4 33 B8R0.25 CCCCC(C)(C)C#N T71059 [1,0,1,0,0,0|1,0,1]=4 34 B8R0.14 CC(C)(C)C(=O)NCO 81302 [1,0,1,0,0,0|2,0,0]=4 35 B8R0.14 CNCC(=O)C(C)(C)C F50925 [1,0,1,0,0,0|1,0,0]=3 36 B8R0.24 CC[C@H](C)CC(C)(C)C T71897 [1,0,1,0,0,0|0,0,1]=3 37 B8R0.24 C[C@@H](CN)OC(C)(C)C AT13985 [1,0,1,0,0,0|2,0,0]=4 38 B8R0.24 C[C@@H](CO)OC(C)(C)C AT13984 [1,0,1,0,0,0|2,0,0]=4 39 B8R0.13 C=CC(C)(C)C(=O)CC F51066 [1,0,1,0,0,0|0,0,2]=4 40 B8R0.34 CC(C)NC(C)(C)CO AC8707 [1,0,1,0,0,0|2,0,0]=4 41 B8R0.12 CC(C)(CCF)C(=O)O AT15946 [1,0,1,0,0,0|2,0,0]=4 42 B8R0.12 CC(C)(CCN)C(=O)O 30051 [1,0,1,0,0,0|2,0,0]=4 43 B8R0.12 CC(C)(CCN)C(=O)O 74008 [1,0,1,0,0,0|2,0,0]=4 44 B8R0.12 CCC[C@](C)(N)C(=O)O AT19771 [1,0,1,0,0,0|2,0,0]=4 45 B8R0.12 CCC[C@](C)(N)C(=O)O D78558 [1,0,1,0,0,0|2,0,0]=4 46 B8R0.12 CCNC(C)(C)C(=O)O AT23404 [1,0,1,0,0,0|2,0,0]=4 47 B8R0.12 CSCC(C)(C)C(=O)O W18315 [1,0,1,0,0,0|2,0,0]=4 48 B8R1.4 CC1CCNC(C)C1 D87679 [2,0,0,0,0,0|1,0,1]=4 49 B8R1.4 CC1CNCC(C)S1 AT10825 [2,0,0,0,0,0|2,0,0]=4 50 B8R1.4 CC1CNC[C@H](C)O1 F18928 [2,0,0,0,0,0|2,0,0]=4 51 B8R1.4 CC1COC[C@H](C)N1 F18864 [2,0,0,0,0,0|2,0,0]=4 52 B8R1.4 CC1COC[C@H](C)N1 F18890 [2,0,0,0,0,0|2,0,0]=4 53 B8R1.4 CC1COC[C@H](C)N1 F18927 [2,0,0,0,0,0|2,0,0]=4 54 B8R1.4 CC1COC[C@H](C)N1 F18931 [2,0,0,0,0,0|2,0,0]=4 55 B8R1.4 CC1CSCC(C)N1 AT10826 [2,0,0,0,0,0|2,0,0]=4 56 B8R1.4 C[C@H]1CCC[C@H](C)N1 P21143 [2,0,0,0,0,0|1,0,0]=3 57 B8R1.4 C[C@H]1CNC[C@@H](C)O1 F18871 [2,0,0,0,0,0|2,0,0]=4 58 B8R1.4 C[C@H]1CNC[C@H](C)N1 38269 [2,0,0,0,0,0|2,0,0]=4 59 B8R1.4 C[C@H]1CNC[C@H](C)N1 P18598 [2,0,0,0,0,0|2,0,0]=4 60 B8R1.4 C[C@H]1CNC[C@H](C)O1 F18885 [2,0,0,0,0,0|2,0,0]=4 61 B8R1.4 C[C@H]1COC[C@@H](C)N1 70215 [2,0,0,0,0,0|2,0,0]=4 62 B8R1.4 C[C@H]1COC[C@@H](C)N1 S12171 [2,0,0,0,0,0|2,0,0]=4 63 B8R1.5 CN1CCCCC1=O C16744 [2,0,0,0,0,0|1,0,0]=3 64 B8R1.5 CN1CCSCC1=O AT12016 [2,0,0,0,0,0|2,0,0]=4 65 B8R1.5 C[C@H]1CCNCC1=O P13522 [2,0,0,0,0,0|1,0,0]=3 66 B8R1.5 C[C@H]1CCOCC1=O F53480 [2,0,0,0,0,0|1,0,0]=3 67 B8R1.5 N[C@H]1CCCNC1=O 51548 [2,0,0,0,0,0|2,0,0]=4 68 B8R1.5 O=C1CCNC[C@@H]1Br F13559 [2,0,0,0,0,0|2,0,0]=4 69 B8R1.5 O=C1CCNC[C@@H]1Br F13560 [2,0,0,0,0,0|2,0,0]=4 70 B8R1.5 O=C1CCNC[C@@H]1F P11685 [2,0,0,0,0,0|2,0,0]=4 71 B8R1.72 CC1(C)CCCCN1 AT24213 [2,0,0,0,0,0|1,0,0]=3 72 B8R1.72 CC1(C)CCCNC1 F30179 [2,0,0,0,0,0|1,0,1]=4 73 B8R1.72 CC1(C)COCCN1 S10178 [2,0,0,0,0,0|2,0,0]=4 74 B8R1.72 CC1(N)CCCCC1 W10115 [2,0,0,0,0,0|1,0,1]=4 75 B10R0.98 CN(C)CCC[C@H](N)C(=O)O F14408 [0,1,1,0,0,0|2,0,0]=4 76 B10R0.56 COC(=O)[C@@H](C)C(=O)C(C)C AC6438 [0,1,1,0,0,0|1,0,1]=4 77 B10R0.42 [2H]C([2H])(CCCCC)C(=O)O D99595 [0,1,1,0,0,0|2,0,0]=4 78 B10R0.39 CON(C)C(=O)C(C)(C)CO AC4923 [0,1,1,0,0,0|2,0,0]=4 79 B10R0.124 CCC(=O)C(C)(C)CCOC F30717 [0,1,1,0,0,0|0,0,0]=2 80 B10R0.129 CCC[C@](C)(N)C(=O)OCC D78557 [0,1,1,0,0,0|1,0,0]=3 81 B10R1.120 CC1(C)C[C@@H](O)CCC1=O F30863 [1,1,0,0,0,0|0,0,0]=2 82 B10R1.308 CC1(C)CCCC[C@]1(C)N F53850 [1,1,0,0,0,0|1,0,1]=4 83 B10R1.147 CC1=CC(C)(C)CCC1=O 90811 [1,1,0,0,0,0|0,0,2]=4 84 B10R1.171 CC1(C)CCC[C@H](C=O)C1 AT26803 [1,1,0,0,0,0|0,0,2]=4 85 B10R1.171 CC1(C)CNC[C@H](CO)O1 SC5117 [1,1,0,0,0,0|2,0,0]=4 86 B10R1.171 CC1(C)COC[C@H](CI)O1 92524 [1,1,0,0,0,0|2,0,0]=4 87 B10R1.171 CC1(C)COC[C@H](CN)O1 92526 [1,1,0,0,0,0|2,0,0]=4 88 B10R1.171 CC[C@H]1COCC(C)(C)N1 F18850 [1,1,0,0,0,0|2,0,0]=4 89 B10R1.307 CC1(C)CNCC(C)(C)O1 F18919 [1,1,0,0,0,0|2,0,0]=4 90 B10R1.307 CC1(C)COCC(C)(C)N1 F18852 [1,1,0,0,0,0|2,0,0]=4 91 B10R1.329 CC1CC(Br)CC(C)(C)C1 AT10305 [1,1,0,0,0,0|0,0,1]=3 92 B10R1.329 CC1CC(N)CC(C)(C)C1 A12109 [1,1,0,0,0,0|0,0,1]=3 93 B10R1.236 CN1CC[C@](C)(CO)C1=O AT19087 [0,1,0,0,1,0|1,0,0]=3 94 B10R1.540 CC1(C)CCC(C)(C)C1N F53430 [0,1,0,0,1,0|1,0,1]=4 95 B12R1.1113 CC1=C(CC=O)C(C)(C)CCC1 A12549 [0,2,0,0,0,0|0,0,1]=3 96 B10R1.194 CC(C)N1CC[C@H](N)C1=O F30923 [0,0,1,1,0,0|2,0,0]=4 97 B10R1.23 CN(C)C(=O)[C@@H]1CCCN1 C77821 [0,0,1,1,0,0|2,0,0]=4 98 B10R1.23 CN(C)C(=O)[C@H]1CCNC1 C77803 [0,0,1,1,0,0|2,0,0]=4 99 B10R1.23 CN(C)C(=O)[C@H]1CCNC1 D80601 [0,0,1,1,0,0|2,0,0]=4 100 B10R1.81 CN(C)C(=O)[C@H]1C[C@@H](N)C1 32243 [0,0,1,1,0,0|2,0,0]=4 101 B10R1.94 CN1CC[C@H](CCN)C1=O AT19080 [0,0,1,1,0,0|2,0,0]=4 102 B10R1.6 CC(C)(C=O)C1CCCC1 AT26739 [0,0,1,1,0,0|0,0,0]=2 103 B10R1.411 COC(=O)C1(C)CCCC1 57441 [0,0,1,1,0,0|1,0,0]=3 104 B10R1.411 COC(=O)[C@@]1(C)CCNC1 F13593 [0,0,1,1,0,0|2,0,0]=4 105 B10R1.411 COC(=O)[C@@]1(C)CCOC1 P13849 [0,0,1,1,0,0|2,0,0]=4 106 B10R1.411 COC(=O)[C@]1(C)CCCN1 F11555 [0,0,1,1,0,0|2,0,0]=4 107 B10R1.411 COC(=O)[C@]1(C)CCCN1 F20252 [0,0,1,1,0,0|2,0,0]=4 108 B10R2.41 CN1C2CCCC1CC2 F14365 [1,0,0,1,0,0|2,0,0]=4 109 B10R2.15 O=C1NCCOC12CC2 P18024 [1,0,0,1,0,0|2,0,0]=4 110 B12R2.2439 CC1(C)C(=O)CC2CC2C1=O P15161 [0,1,0,1,0,0|0,0,1]=3 111 B8R1.50 CC1CCC(C)C1=O F12414 [1,0,0,0,1,0|0,0,0]=2 112 B8R1.50 CN1CC[C@H](N)C1=O D97088 [1,0,0,0,1,0|2,0,0]=4 113 B8R1.50 CN1CC[C@H](O)C1=O AT18763 [1,0,0,0,1,0|2,0,0]=4 114 B8R1.19 CC1(C)CCC[C@@H]1N P20914 [1,0,0,0,1,0|1,0,1]=4 115 B10R0.32 CNC[C@H](N)C(=O)OC(C)C E70033 [0,0,1,0,0,1|2,0,0]=4 116 B10R0.37 CC(C)(C)OC(=O)[C@@H](N)CO F53421 [0,0,1,0,0,1|2,0,0]=4 117 B10R0.37 CC[C@H](O)C(=O)OC(C)(C)C P17852 [0,0,1,0,0,1|1,0,0]=3 118 B10R0.37 CNN(C)C(=O)OC(C)(C)C AC9319 [0,0,1,0,0,1|2,0,0]=4