0 B8R0.8 CCCCC(=O)C(=O)[O-] D88060 [1,0,0,0,0,0|1,0,2]=4 1 B8R0.8 CSCC[C@H](N)C(N)=O F10892 [1,0,0,0,0,0|3,0,0]=4 2 B8R0.8 NCCC[C@H](O)C(=O)O D76509 [1,0,0,0,0,0|2,0,0]=3 3 B10R1.13 CN(C)[C@H]1CC[C@H](C)CC1 D74826 [0,0,0,1,0,0|3,0,0]=4 4 B10R1.13 C[C@H]1CN[C@H](C(=O)O)CO1 C77420 [0,0,0,1,0,0|2,0,0]=3 5 B10R1.61 CN(C)[C@@H]1CCCC[C@@H]1O AT22766 [0,0,0,1,0,0|2,0,0]=3 6 B10R1.61 CN(C)[C@@H]1CCCC[C@@H]1O AT22767 [0,0,0,1,0,0|2,0,0]=3 7 B10R1.61 CN(C)[C@@H]1CCCC[C@@H]1O AT22770 [0,0,0,1,0,0|2,0,0]=3 8 B10R1.61 C[C@@H]1CCNC[C@@H]1C(=O)O AT24543 [0,0,0,1,0,0|3,0,0]=4 9 B10R1.61 C[C@H]1CCNC[C@@H]1C(=O)O AT24544 [0,0,0,1,0,0|3,0,0]=4 10 B10R1.61 N[C@H]1COCC[C@H]1C(=O)O AT19395 [0,0,0,1,0,0|3,0,0]=4 11 B10R1.61 N[C@H]1COCC[C@H]1C(=O)O AT19405 [0,0,0,1,0,0|3,0,0]=4 12 B10R1.348 O=C(O)[C@@H]1CCCCCN1 98555 [0,0,0,1,0,0|3,0,0]=4 13 B10R1.348 O=C(O)[C@@H]1CCCCCN1 98556 [0,0,0,1,0,0|3,0,0]=4 14 B10R1.348 O=C(O)[C@@H]1CNCCCO1 AT24150 [0,0,0,1,0,0|3,0,0]=4 15 B10R1.348 O=C(O)[C@@H]1CNCCCO1 AT24151 [0,0,0,1,0,0|3,0,0]=4 16 B10R1.348 O=C(O)[C@H]1CCCCNC1 F16355 [0,0,0,1,0,0|2,0,0]=3 17 B10R1.348 O=C(O)[C@H]1CCCOCC1 85693 [0,0,0,1,0,0|3,0,0]=4 18 B10R1.348 O=C(O)[C@H]1CCCOCC1 85694 [0,0,0,1,0,0|3,0,0]=4 19 B10R1.477 CC[C@@]1(C(=O)O)CCCN1 AT26074 [0,0,0,1,0,0|3,0,0]=4 20 B7R0.3 C[C@H](CN)CCCO AC9867 [2,0,0,0,0,0|2,0,0]=4 21 B7R0.3 C\C=C(/C)CCCC T72329 [2,0,0,0,0,0|0,0,1]=3 22 B7R0.4 CCCCC[13C](=O)O 41454 [2,0,0,0,0,0|1,0,0]=3 23 B7R0.4 C[S@](=O)CCCCN AT23964 [2,0,0,0,0,0|2,0,0]=4 24 B7R0.4 NCCCCC(N)=O D77059 [2,0,0,0,0,0|2,0,0]=4 25 B7R0.5 NCC[C@H](O)C(=O)O AT18032 [2,0,0,0,0,0|2,0,0]=4 26 B7R0.15 NC[C@@H](CO)C(=O)O C91703 [2,0,0,0,0,0|2,0,0]=4 27 B7R0.15 NC[C@@H](CO)C(=O)O FD10303 [2,0,0,0,0,0|2,0,0]=4 28 B9R0.6 CCC[C@@H](O)[C@H](N)C(=O)O 25818 [1,1,0,0,0,0|2,0,0]=4 29 B9R0.6 CCC[C@@H](O)[C@H](N)C(=O)O 25820 [1,1,0,0,0,0|2,0,0]=4 30 B9R0.51 CCCC[C@](C)(N)C(=O)O AT19792 [1,1,0,0,0,0|1,0,0]=3 31 B9R0.51 CCCC[C@](C)(N)C(=O)O AT19793 [1,1,0,0,0,0|1,0,0]=3 32 B9R0.29 CC[C@H](C(N)=O)[C@H](C)CC 58530 [1,1,0,0,0,0|2,0,0]=4 33 B9R1.5 O[C@H]1CCCCC[C@@H]1O D88147 [1,0,0,1,0,0|0,0,2]=4 34 B9R1.6 CC(=O)N1CCCNC1 AC8336 [1,0,0,1,0,0|2,0,0]=4 35 B9R1.6 C[C@H](N)C1CCCCO1 79890 [1,0,0,1,0,0|1,0,1]=4 36 B9R1.6 C[C@H](N)C1CCCCO1 79892 [1,0,0,1,0,0|1,0,1]=4 37 B9R1.6 C[C@H](N)C1CCCCO1 79893 [1,0,0,1,0,0|1,0,1]=4 38 B9R1.6 C[C@H](O)C1CCCCC1 AT26083 [1,0,0,1,0,0|0,0,2]=4 39 B9R1.6 N[S@@](=O)C1CCCCC1 D96431 [1,0,0,1,0,0|2,0,0]=4 40 B9R1.35 CC(=O)N1CC[C@H](N)C1 C77695 [1,0,0,1,0,0|2,0,0]=4 41 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53422 [1,0,0,1,0,0|1,0,1]=4 42 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53666 [1,0,0,1,0,0|1,0,1]=4 43 B9R1.35 CC1CC(C(=O)O)CN1 AT24890 [1,0,0,1,0,0|2,0,0]=4 44 B9R1.35 CC1CCC(C(=O)O)C1 72652 [1,0,0,1,0,0|1,0,0]=3 45 B9R1.35 C[C@@H]1CC[C@@H](C(=O)O)N1 P17994 [1,0,0,1,0,0|2,0,0]=4 46 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24897 [1,0,0,1,0,0|2,0,0]=4 47 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24899 [1,0,0,1,0,0|2,0,0]=4 48 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 AT11434 [1,0,0,1,0,0|2,0,0]=4 49 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 AT24203 [1,0,0,1,0,0|2,0,0]=4 50 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21805 [1,0,0,1,0,0|2,0,0]=4 51 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21807 [1,0,0,1,0,0|2,0,0]=4 52 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24892 [1,0,0,1,0,0|2,0,0]=4 53 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24894 [1,0,0,1,0,0|2,0,0]=4 54 B9R1.35 O=C(O)C1CCC(F)C1 73187 [1,0,0,1,0,0|2,0,0]=4 55 B9R1.35 O=C(O)[C@@H]1CC[C@H](F)C1 AT22252 [1,0,0,1,0,0|2,0,0]=4 56 B9R1.35 O=C(O)[C@@H]1CC[C@H](F)C1 AT22255 [1,0,0,1,0,0|2,0,0]=4 57 B9R1.35 O=C(O)[C@@H]1CC[C@H](F)C1 AT22257 [1,0,0,1,0,0|2,0,0]=4 58 B9R1.35 O=C(O)[C@H]1CC[C@H](F)C1 AT22251 [1,0,0,1,0,0|2,0,0]=4 59 B9R1.35 O=C(O)[C@H]1CC[C@H](F)C1 AT22256 [1,0,0,1,0,0|2,0,0]=4 60 B9R1.35 O=C(O)[C@H]1CC[C@H](F)C1 AT22258 [1,0,0,1,0,0|2,0,0]=4 61 B9R1.35 O=C(O)[C@H]1CC[C@H](O)C1 83546 [1,0,0,1,0,0|2,0,0]=4 62 B9R1.59 CCO[C@H]1C[C@@H]1C(=O)O P20135 [1,0,0,1,0,0|2,0,0]=4 63 B9R1.95 NCC1CC(C(=O)O)C1 P13732 [1,0,0,1,0,0|2,0,0]=4 64 B9R1.95 O=C(O)[C@H]1C[C@@H](CO)C1 P18552 [1,0,0,1,0,0|2,0,0]=4 65 B9R1.95 O=C(O)[C@H]1C[C@H](CO)C1 P18553 [1,0,0,1,0,0|2,0,0]=4 66 B9R1.110 CC(C(=O)O)C1CCO1 P20432 [1,0,0,1,0,0|2,0,0]=4 67 B9R1.110 O=C(O)[C@@H](O)C1CCC1 D79655 [1,0,0,1,0,0|1,0,0]=3 68 B9R1.112 C[C@H](SC1CC1)C(=O)O AC8726 [1,0,0,1,0,0|2,0,0]=4 69 B9R1.112 O=C(O)[C@@H](O)CC1CC1 AT24786 [1,0,0,1,0,0|1,0,0]=3 70 B9R1.163 C[C@@]1(C(=O)O)CCCO1 P20956 [1,0,0,1,0,0|2,0,0]=4 71 B9R1.1 C[C@@H]1CC[C@H](CO)CN1 AT19869 [1,0,0,1,0,0|1,0,1]=4 72 B9R1.1 C[C@@H]1CN[C@@H](CO)CN1 AT17312 [1,0,0,1,0,0|2,0,0]=4 73 B9R1.1 C[C@@H]1CO[C@@H](CO)CN1 AT20473 [1,0,0,1,0,0|2,0,0]=4 74 B9R1.1 C[C@@H]1CO[C@@H](CO)CN1 AT20474 [1,0,0,1,0,0|2,0,0]=4 75 B9R1.1 C[C@@H]1CO[C@@H](CO)CN1 AT20476 [1,0,0,1,0,0|2,0,0]=4 76 B9R1.1 C[C@H]1CC[C@H](CO)CN1 90462 [1,0,0,1,0,0|1,0,1]=4 77 B9R1.1 C[C@H]1CN[C@@H](CO)CN1 AT17305 [1,0,0,1,0,0|2,0,0]=4 78 B9R1.1 C[C@H]1CN[C@@H](CO)CN1 AT17308 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.1 C[C@H]1CO[C@@H](CO)CN1 AT20436 [1,0,0,1,0,0|2,0,0]=4 80 B9R1.1 C[C@H]1CO[C@@H](CO)CN1 AT20472 [1,0,0,1,0,0|2,0,0]=4 81 B9R1.1 C[C@H]1CO[C@@H](CO)CN1 AT20475 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.1 O=C[C@H]1CC[C@H](O)CC1 F53063 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.1 OCC1CCC(F)CC1 AT22097 [1,0,0,1,0,0|1,0,1]=4 84 B9R1.1 OC[C@H]1CC[C@H](F)CC1 AT24883 [1,0,0,1,0,0|1,0,1]=4 85 B9R1.15 C#CC1CCCCC1O D76432 [1,0,0,1,0,0|0,0,2]=4 86 B9R1.15 CC1NCCCC1CO 72651 [1,0,0,1,0,0|1,0,1]=4 87 B9R1.15 CO[C@H]1CCNC[C@H]1O P15158 [1,0,0,1,0,0|2,0,0]=4 88 B9R1.15 CO[C@H]1CCNC[C@H]1O P15743 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.15 N[C@H]1CCCC[C@@H]1CO AT25975 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.15 N[C@H]1CCCC[C@H]1CO AT26297 [1,0,0,1,0,0|1,0,1]=4 91 B9R1.15 O=C1CCCC[C@@H]1CO 62260 [1,0,0,1,0,0|0,0,0]=2 92 B9R1.21 CO[C@@H]1CN[C@H](CO)C1 AT22834 [1,0,0,1,0,0|2,0,0]=4 93 B9R1.89 OC[C@H]1CCNCCO1 AT16149 [1,0,0,1,0,0|2,0,0]=4 94 B9R1.132 CN1CC[C@H](CBr)C1=O C77450 [1,0,0,1,0,0|2,0,0]=4 95 B9R1.132 CN1CC[C@H](CN)C1=O AT19081 [1,0,0,1,0,0|2,0,0]=4 96 B9R1.41 CN(C)[C@@H]1CCC[C@@H]1O AT26861 [1,0,0,1,0,0|2,0,0]=4 97 B9R1.41 CN(C)[C@@H]1CCC[C@@H]1O F50029 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O AT13968 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.41 O=C(O)C1CCCC1O AT25921 [1,0,0,1,0,0|1,0,0]=3 100 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O P10890 [1,0,0,1,0,0|2,0,0]=4 101 B9R1.119 CC(=O)C1(C#N)CCC1 89303 [1,0,0,1,0,0|1,0,1]=4 102 B11R1.86 CC(=O)N[C@H]1CCCC[C@@H]1N AC8198 [0,0,0,1,0,1|1,0,0]=3 103 B11R1.86 N[C@H]1CCCC[C@H]1CC(=O)O AT25974 [0,0,0,1,0,1|2,0,0]=4 104 B11R1.751 NC[C@H](CC(=O)O)C1CCC1 E73155 [0,0,0,1,0,1|2,0,0]=4 105 B11R1.143 N[C@H]1CCCCC[C@H]1C(=O)O E73099 [0,1,0,1,0,0|2,0,0]=4 106 B11R1.166 C[C@@H]1C[C@H](N)CC[C@@H]1C(=O)O D96623 [0,1,0,1,0,0|2,0,0]=4 107 B11R1.727 CC(=O)C1CCC(F)(F)CC1 90388 [0,1,0,1,0,0|2,0,0]=4 108 B11R1.727 CC1(C)CC[C@H](C(=O)O)CN1 AT24261 [0,1,0,1,0,0|2,0,0]=4 109 B11R1.727 CC1(C)CC[C@H](C(=O)O)CO1 92415 [0,1,0,1,0,0|1,0,0]=3 110 B11R1.727 CC1(C)OCC(C(=O)O)CO1 C15011 [0,1,0,1,0,0|2,0,0]=4 111 B11R1.22 COC(=O)C1CCC(Br)CC1 D77081 [0,1,0,1,0,0|2,0,0]=4 112 B11R1.22 COC(=O)[C@H]1CC[C@@H](C)NC1 P13005 [0,1,0,1,0,0|1,0,0]=3 113 B11R1.44 COC(=O)C1CCC(CN)C1 P18296 [0,1,0,1,0,0|2,0,0]=4 114 B11R1.222 COC(=O)[C@@H]1COCC[C@@H]1N C16229 [0,1,0,1,0,0|2,0,0]=4 115 B11R1.222 COC(=O)[C@H]1CCCC[C@@H]1N AC4604 [0,1,0,1,0,0|1,0,0]=3 116 B11R1.222 COC(=O)[C@H]1CCCN[C@H]1C F14148 [0,1,0,1,0,0|2,0,0]=4 117 B11R1.852 COC(=O)[C@@H]1CNCCCN1 AC3242 [0,1,0,1,0,0|2,0,0]=4 118 B11R1.852 COC(=O)[C@@H]1COCCCN1 D76195 [0,1,0,1,0,0|1,0,0]=3 119 B11R1.852 COC(=O)[C@@H]1COCCCN1 D76196 [0,1,0,1,0,0|1,0,0]=3 120 B11R1.852 COC(=O)[C@H]1CCCCNC1 81273 [0,1,0,1,0,0|1,0,0]=3 121 B11R1.3 NC[C@H]1CC[C@@H](C(=O)O)CC1 E71886 [0,1,0,1,0,0|2,0,0]=4 122 B11R1.3 O=C(O)[C@H]1CC[C@@H](CO)NC1 C15203 [0,1,0,1,0,0|2,0,0]=4 123 B11R1.180 CCCCCN1CCCC1=O 65138 [0,1,0,1,0,0|2,0,0]=4 124 B11R1.1074 O=C(O)C1(CF)CCOCC1 E72887 [0,1,0,1,0,0|2,0,0]=4 125 B11R1.1239 CCOC1(C(=O)O)CCCC1 AC8665 [0,1,0,1,0,0|2,0,0]=4 126 B11R1.1239 COC[C@@]1(C(=O)O)CCCN1 E72886 [0,1,0,1,0,0|2,0,0]=4 127 B11R2.64 O=C1CCN2CCC1CC2 F53547 [0,0,0,2,0,0|2,0,0]=4 128 B11R2.839 O=C(O)C1CCC2CC2C1 AT14828 [0,0,0,2,0,0|2,0,0]=4 129 B11R2.1839 O=C(O)C12COC(CN1)C2 AT19738 [0,0,0,2,0,0|2,0,0]=4 130 B11R2.1839 O=C(O)[C@]12CO[C@H](CN1)C2 AT19721 [0,0,0,2,0,0|2,0,0]=4 131 B11R2.1839 O=C(O)[C@]12CO[C@H](CN1)C2 AT19735 [0,0,0,2,0,0|2,0,0]=4 132 B11R2.471 O=C1NCCCCC12CC2 AT22593 [0,0,0,2,0,0|2,0,0]=4 133 B11R2.1 O=C1CC[C@@H]2CCNC[C@H]12 D79501 [0,0,0,2,0,0|2,0,0]=4 134 B11R2.1 O=C1NCC2CCCCC12 D76636 [0,0,0,2,0,0|2,0,0]=4 135 B11R2.3 O=C1NCCC12CCCC2 D85268 [0,0,0,2,0,0|2,0,0]=4 136 B11R2.60 O=C1CO[C@@H]2[C@@H](O)CO[C@H]12 AT25870 [0,0,0,2,0,0|2,0,0]=4 137 B11R2.60 O=C1CO[C@H]2[C@@H]1OC[C@H]2O AT25871 [0,0,0,2,0,0|2,0,0]=4 138 B11R2.845 O=C(O)C1CC2CCC1N2 AT23904 [0,0,0,2,0,0|2,0,0]=4 139 B11R2.845 O=C(O)C1CC2CCC1N2 F53448 [0,0,0,2,0,0|2,0,0]=4 140 B11R2.1868 O=C(O)[C@H]1CCC2(CC2)C1 89908 [0,0,0,2,0,0|2,0,0]=4 141 B11R2.738 O=C1N[C@H]2C[C@@H]1[C@@H](O)[C@H]2O E72307 [0,0,0,2,0,0|2,0,0]=4 142 B11R2.813 O=C(O)C12CCCCC1C2 E72907 [0,0,0,2,0,0|2,0,0]=4 143 B11R2.819 O=C(O)[C@]12CC[C@H]1CNC2 E73400 [0,0,0,2,0,0|2,0,0]=4 144 B9R0.4 CCCC[C@H](C)CC(=O)O AC9392 [1,0,0,0,0,1|1,0,0]=3