0 B9R0.55 CC(=O)CCCCC(=O)O A43811 [0,0,0,0,0,0|1,0,0]=1 1 B9R0.55 CC(=O)CCCOC(C)=O X62778 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.7 C#CCCCCC(=O)O H43713 [1,0,0,0,0,0|1,0,1]=3 3 B8R0.7 C#CCOCCC(=O)O P43310 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.7 C=CCCCCC(=O)O H63383 [1,0,0,0,0,0|1,0,0]=2 5 B8R0.7 COCCOCC(=O)O M37948 [1,0,0,0,0,0|3,0,0]=4 6 B8R0.7 NCCOCCC(=O)O A40415 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.7 O=C(O)CCCCCBr B67880 [1,0,0,0,0,0|1,0,1]=3 8 B8R0.7 O=C(O)CCCCCCl C41527 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.7 O=C(O)CCOCCBr B41274 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.7 O=C([O-])CCCCCO P41406 [1,0,0,0,0,0|0,0,2]=3 11 B8R0.7 [N-]=[N+]=NCCCC(=O)O A1941 [1,0,0,0,0,0|3,0,0]=4 12 B10R0.55 COC(=O)CCCCC(=O)[O-] M43784 [0,1,0,0,0,0|0,0,1]=2 13 B10R0.55 COC(=O)CCCCC(C)=O M47094 [0,1,0,0,0,0|1,0,0]=2 14 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O A41518 [0,1,0,0,0,0|0,0,0]=1 15 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A41519 [0,1,0,0,0,0|0,0,0]=1 16 B10R1.54 O=C(O)C[C@@H]1C[C@@H](O)CN1 H69795 [0,0,0,1,0,0|2,0,1]=4 17 B10R1.54 O=C1CC[C@H](C[N+](=O)[O-])C1 N43386 [0,0,0,1,0,0|2,0,1]=4 18 B10R1.113 CC1CCCC(C(=O)O)N1 M43847 [0,0,0,1,0,0|2,0,1]=4 19 B10R1.113 CN1CCC[C@H](C(=O)O)C1 M12564 [0,0,0,1,0,0|3,0,0]=4 20 B10R1.113 N[C@@H]1CCC[C@@H](C(=O)O)C1 A15487 [0,0,0,1,0,0|2,0,1]=4 21 B10R1.113 N[C@@H]1CCC[C@@H](C(=O)O)C1 A27720 [0,0,0,1,0,0|2,0,1]=4 22 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 A27835 [0,0,0,1,0,0|2,0,1]=4 23 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 A13773 [0,0,0,1,0,0|2,0,1]=4 24 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 A15702 [0,0,0,1,0,0|2,0,1]=4 25 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 A27836 [0,0,0,1,0,0|2,0,1]=4 26 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 A46492 [0,0,0,1,0,0|2,0,1]=4 27 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 A27837 [0,0,0,1,0,0|2,0,1]=4 28 B10R1.113 O=C(O)C1CC(O)CCN1 H36833 [0,0,0,1,0,0|2,0,1]=4 29 B10R1.113 O=C(O)C1CCCC(O)C1 H43817 [0,0,0,1,0,0|1,0,1]=3 30 B10R1.113 O=C(O)[C@H]1C[C@H](O)CCN1 H43459 [0,0,0,1,0,0|2,0,1]=4 31 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 P69097 [0,0,0,1,0,0|1,0,0]=2 32 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 X43724 [0,0,0,1,0,0|1,0,0]=2 33 B10R1.113 O=C1CCC[C@H](C(=O)O)N1 X63709 [0,0,0,1,0,0|1,0,0]=2 34 B10R1.113 O=C1C[C@@H](C(=O)O)CCN1 X1724 [0,0,0,1,0,0|2,0,0]=3 35 B10R1.361 O=C(O)[C@H]1CC[C@@H]1C(=O)O C13294 [0,0,0,1,0,0|0,0,0]=1 36 B10R1.361 O=C(O)[C@H]1CC[C@H]1C(=O)O C19976 [0,0,0,1,0,0|0,0,0]=1 37 B8R0.28 CC(=O)CCCC(=O)O A41468 [0,0,0,0,1,0|1,0,0]=2 38 B8R0.28 CC(=O)NCCC(=O)O A60540 [0,0,0,0,1,0|2,0,0]=3 39 B8R0.28 CN(C)CCCC(=O)O D43497 [0,0,0,0,1,0|3,0,0]=4 40 B7R0.1 O=CCCCCC=O A3137 [2,0,0,0,0,0|0,0,0]=2 41 B7R0.4 C#CCCCC(=O)O H43301 [2,0,0,0,0,0|0,0,2]=4 42 B7R0.4 CC(=O)CCCCBr B41532 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.4 CCCOCC(=O)O P40387 [2,0,0,0,0,0|1,0,1]=4 44 B7R0.4 CNCCCC(=O)O M63276 [2,0,0,0,0,0|1,0,1]=4 45 B7R0.4 COCCCC(=O)O M67387 [2,0,0,0,0,0|1,0,1]=4 46 B7R0.4 N#CCCCC(=O)O C41166 [2,0,0,0,0,0|1,0,1]=4 47 B7R0.4 O=C(O)CCCCBr B39187 [2,0,0,0,0,0|1,0,0]=3 48 B7R0.4 O=C(O)CCCCCl C39191 [2,0,0,0,0,0|1,0,0]=3 49 B7R0.4 O=C(O)CCCCO H37199 [2,0,0,0,0,0|0,0,0]=2 50 B7R0.4 O=C(O)CNCCO H40270 [2,0,0,0,0,0|1,0,0]=3 51 B7R0.4 O=C(O)COCCCl C40236 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.4 O=C([O-])CCCCO S41306 [2,0,0,0,0,0|0,0,1]=3 53 B9R0.2 NCCCCCCC(=O)O A46516 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.2 NCCCCCCC(=O)O A67452 [1,1,0,0,0,0|1,0,1]=4 55 B9R0.2 O=C(O)CCCCCCBr B43862 [1,1,0,0,0,0|1,0,1]=4 56 B9R0.2 O=C(O)CCCCCCO H36659 [1,1,0,0,0,0|0,0,1]=3 57 B9R0.2 [N-]=[N+]=NCCCCC(=O)O A1942 [1,1,0,0,0,0|2,0,0]=4 58 B9R0.46 COC(=O)CCCCCBr M39296 [1,1,0,0,0,0|1,0,1]=4 59 B9R0.46 COC(=O)CCCCCN M67967 [1,1,0,0,0,0|1,0,1]=4 60 B9R0.47 C=CCCC[C@H](N)C(=O)O A43841 [1,1,0,0,0,0|1,0,0]=3 61 B9R0.47 C=CCSC[C@@H](N)C(=O)O A41511 [1,1,0,0,0,0|2,0,0]=4 62 B9R0.47 C=CCSC[C@H](N)C(=O)O A36718 [1,1,0,0,0,0|2,0,0]=4 63 B9R0.47 CCCCC[C@@H](N)C(=O)O A43920 [1,1,0,0,0,0|1,0,1]=4 64 B9R0.47 CCCCC[C@H](N)C(=O)O A43919 [1,1,0,0,0,0|1,0,1]=4 65 B9R0.47 CCCCC[C@H](N)C(=O)O A43921 [1,1,0,0,0,0|1,0,1]=4 66 B9R0.47 NCCCC[C@@H](N)C(=O)O L64962 [1,1,0,0,0,0|1,0,1]=4 67 B9R0.7 CC(=O)OC[C@H](N)C(=O)O A41380 [0,1,0,0,1,0|2,0,0]=4 68 B9R0.7 C[C@H](CCC(=O)O)C(=O)O M62172 [0,1,0,0,1,0|0,0,0]=2 69 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O G69583 [0,1,0,0,1,0|0,0,0]=2 70 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] H41308 [0,1,0,0,1,0|0,0,2]=4 71 B9R0.53 CN(CC(=O)O)CC(=O)O M67937 [0,1,0,0,1,0|1,0,0]=3 72 B11R0.111 COC(=O)CCCCCC(=O)O M6367 [0,1,0,0,0,1|0,0,0]=2 73 B11R0.199 O=S(=O)(O)CCCCS(=O)(=O)O B39962 [0,2,0,0,0,0|2,0,0]=4 74 B11R0.106 COC(=O)CCSCC(=O)OC M43828 [0,2,0,0,0,0|1,0,0]=3 75 B11R0.150 NC(=O)C(Br)CCC(Br)C(N)=O D41438 [0,2,0,0,0,0|2,0,0]=4 76 B9R1.6 O=C(O)C1CCCCC1 C64950 [1,0,0,1,0,0|1,0,1]=4 77 B9R1.6 O=C(O)[C@@H]1CC=CCC1 C11079 [1,0,0,1,0,0|1,0,1]=4 78 B9R1.6 O=C(O)[C@@H]1CC=CCC1 C68354 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.6 O=C(O)[C@@H]1CCCCN1 P43440 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.6 O=C(O)[C@@H]1CCCCN1 P43443 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.6 O=C(O)[C@@H]1CCCCO1 T31331 [1,0,0,1,0,0|0,0,1]=3 82 B9R1.6 O=C(O)[C@@H]1CCCNC1 P12310 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.6 O=C(O)[C@@H]1CNCCO1 M41374 [1,0,0,1,0,0|1,0,1]=4 84 B9R1.6 O=C(O)[C@@H]1CNCCO1 M61070 [1,0,0,1,0,0|1,0,1]=4 85 B9R1.6 O=C(O)[C@@H]1COCCO1 D41234 [1,0,0,1,0,0|1,0,1]=4 86 B9R1.6 O=C(O)[C@H]1CC=CCC1 C11080 [1,0,0,1,0,0|1,0,1]=4 87 B9R1.6 O=C(O)[C@H]1CCCCN1 P28251 [1,0,0,1,0,0|1,0,1]=4 88 B9R1.6 O=C(O)[C@H]1CCCNC1 P12311 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.6 O=C(O)[C@H]1CCCNC1 P43444 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.6 O=C(O)[C@H]1CCCOC1 T0697 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.6 O=C(O)[C@H]1CCCSC1 T1163 [1,0,0,1,0,0|2,0,0]=4 92 B9R1.6 O=C(O)[C@H]1CNCCO1 M18388 [1,0,0,1,0,0|1,0,1]=4 93 B9R1.6 O=C(O)[C@H]1CNCCO1 M63934 [1,0,0,1,0,0|1,0,1]=4 94 B9R1.6 O=C(O)[C@H]1COCCO1 D41233 [1,0,0,1,0,0|1,0,1]=4 95 B9R1.13 O=C(O)CC1CCCC1 C16642 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.13 O=C(O)C[C@@H]1CCCN1 H14057 [1,0,0,1,0,0|1,0,1]=4 97 B9R1.13 O=C(O)C[C@@H]1CCCN1 P41505 [1,0,0,1,0,0|1,0,1]=4 98 B9R1.13 O=C(O)C[C@@H]1CCNC1 P14180 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.13 O=C(O)C[C@H]1CCCN1 H14056 [1,0,0,1,0,0|1,0,1]=4 100 B9R1.13 O=C(O)C[C@H]1CCCN1 P43445 [1,0,0,1,0,0|1,0,1]=4 101 B9R1.13 O=C(O)C[C@H]1CCCN1 P69047 [1,0,0,1,0,0|1,0,1]=4 102 B9R1.13 O=C(O)C[C@H]1CCNC1 P10341 [1,0,0,1,0,0|2,0,0]=4 103 B9R1.13 O=C(O)C[C@H]1CCNC1 P14181 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.13 O=C(O)C[C@H]1CCNC1 P43442 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.13 O=C(O)C[C@H]1CCOC1 X19979 [1,0,0,1,0,0|2,0,0]=4 106 B9R1.41 CC(=O)[C@@H]1CCOC1=O A60775 [1,0,0,1,0,0|2,0,0]=4 107 B9R1.41 CN1CCC[C@@H]1C(=O)O M24378 [1,0,0,1,0,0|2,0,0]=4 108 B9R1.41 CN1CCC[C@@H]1C(=O)O M29559 [1,0,0,1,0,0|2,0,0]=4 109 B9R1.41 CN1CCC[C@@H]1C(=O)O M43438 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.41 CN1CCC[C@H]1C(=O)O M22169 [1,0,0,1,0,0|2,0,0]=4 111 B9R1.41 CN1CCC[C@H]1C(=O)O M24873 [1,0,0,1,0,0|2,0,0]=4 112 B9R1.41 CN1CCC[C@H]1C(=O)O M43447 [1,0,0,1,0,0|2,0,0]=4 113 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O A23278 [1,0,0,1,0,0|1,0,1]=4 114 B9R1.41 O=C(O)[C@@H]1CCNC1=O X15532 [1,0,0,1,0,0|1,0,0]=3 115 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O H13252 [1,0,0,1,0,0|1,0,1]=4 116 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O H23787 [1,0,0,1,0,0|1,0,1]=4 117 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O H27028 [1,0,0,1,0,0|1,0,1]=4 118 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O H27029 [1,0,0,1,0,0|1,0,1]=4 119 B9R1.41 O=C(O)[C@@H]1NCC[C@H]1O H13665 [1,0,0,1,0,0|1,0,1]=4 120 B9R1.41 O=C(O)[C@@H]1NCC[C@H]1O H27030 [1,0,0,1,0,0|1,0,1]=4 121 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O H14383 [1,0,0,1,0,0|1,0,1]=4 122 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O H27031 [1,0,0,1,0,0|1,0,1]=4 123 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O H13249 [1,0,0,1,0,0|1,0,1]=4 124 B9R1.48 O=C1CCCCC(=O)C1 C37584 [1,0,0,1,0,0|1,0,0]=3 125 B9R1.48 O=C1CCCNC(=O)C1 A43379 [1,0,0,1,0,0|2,0,0]=4 126 B9R1.35 O=C(O)C1CCC(O)C1 H41473 [0,0,0,1,1,0|1,0,1]=4 127 B9R1.35 O=C1CC[C@@H](C(=O)O)C1 X15326 [0,0,0,1,1,0|1,0,0]=3 128 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 X22343 [0,0,0,1,1,0|0,0,0]=2 129 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 X38776 [0,0,0,1,1,0|0,0,0]=2 130 B9R1.35 O=C1CC[C@@H](C(=O)O)S1 X10747 [0,0,0,1,1,0|0,1,0]=3 131 B9R1.35 O=C1CC[C@H](C(=O)O)C1 O7893 [0,0,0,1,1,0|1,0,0]=3 132 B9R1.35 O=C1CC[C@H](C(=O)O)C1 X15325 [0,0,0,1,1,0|1,0,0]=3 133 B9R1.35 O=C1CC[C@H](C(=O)O)O1 X37943 [0,0,0,1,1,0|0,0,0]=2 134 B9R1.35 O=C1CN[C@H](C(=O)O)C1 X30036 [0,0,0,1,1,0|2,0,0]=4 135 B9R1.35 O=C1C[C@H](C(=O)O)CN1 X13558 [0,0,0,1,1,0|2,0,0]=4 136 B9R1.161 NC(=O)C1CC1C(=O)O C29921 [0,0,0,1,1,0|1,0,0]=3 137 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O C29917 [0,0,0,1,1,0|0,0,0]=2 138 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O C29916 [0,0,0,1,1,0|0,0,0]=2 139 B11R1.178 CC(=O)N1CCC[C@@H]1C(=O)O A69064 [0,0,0,1,0,1|1,0,0]=3 140 B11R1.178 CC(=O)N1CSC[C@H]1C(=O)O A43391 [0,0,0,1,0,1|2,0,0]=4 141 B11R1.178 O=C(O)C1CCCC1C(=O)O C65031 [0,0,0,1,0,1|0,0,0]=2 142 B11R1.20 O=C(O)CC1CCC(O)CC1 H39090 [0,1,0,1,0,0|1,0,1]=4 143 B11R1.20 O=C(O)CN1CCC(=O)CC1 X43776 [0,1,0,1,0,0|2,0,0]=4 144 B11R1.23 COC(=O)C1=CC(=O)CCC1 M46843 [0,1,0,1,0,0|1,0,1]=4 145 B11R1.23 COC(=O)C1CCCC(O)C1 M47101 [0,1,0,1,0,0|1,0,1]=4 146 B11R1.23 COC(=O)[C@@H]1CC(=O)CCN1 O7322 [0,1,0,1,0,0|2,0,0]=4 147 B11R1.23 COC(=O)[C@@H]1CCC[C@H](O)C1 M24974 [0,1,0,1,0,0|1,0,1]=4 148 B11R1.23 COC(=O)[C@@H]1CNCC(=O)N1 M41440 [0,1,0,1,0,0|2,0,0]=4 149 B11R1.23 COC(=O)[C@H]1CCCC(=O)C1 M47023 [0,1,0,1,0,0|1,0,0]=3 150 B11R1.23 COC(=O)[C@H]1CCC[C@@H](O)C1 M20059 [0,1,0,1,0,0|1,0,1]=4 151 B11R1.23 COC(=O)[C@H]1CCNC(=O)C1 M7686 [0,1,0,1,0,0|2,0,0]=4 152 B11R1.870 COC(=O)C1CCC1C(=O)O M60475 [0,1,0,1,0,0|0,0,0]=2 153 B11R1.870 COC(=O)[C@H]1CC[C@H]1C(=O)O M10820 [0,1,0,1,0,0|0,0,0]=2 154 B11R1.74 O=C1CC(=O)CC(C(=O)O)C1 D62166 [0,1,0,1,0,0|1,0,1]=4 155 B11R1.21 CN1CC[C@H](C(=O)O)CC1=O M0207 [0,1,0,1,0,0|2,0,0]=4 156 B11R1.175 O=C(O)C1CCC(C(=O)O)C1 C23552 [0,1,0,1,0,0|0,0,0]=2 157 B11R1.175 O=C(O)[C@@H]1CN[C@H](C(=O)O)C1 P65462 [0,1,0,1,0,0|1,0,0]=3 158 B11R2.139 O=C1CC2CC(=O)CC2C1 T38856 [0,0,0,2,0,0|2,0,0]=4 159 B11R2.139 O=C1CC2CC(=O)CC2C1 T46834 [0,0,0,2,0,0|2,0,0]=4 160 B7R0.6 CC(=O)CCC(C)=O H64912 [0,0,0,0,2,0|2,0,0]=4 161 B7R0.6 NC(=O)CCC(=O)O A63078 [0,0,0,0,2,0|1,0,0]=3 162 B11R0.30 CC(=O)CCCCCCC(C)=O D53269 [0,0,0,0,0,2|2,0,0]=4 163 B11R0.30 O=C(O)COCCOCC(=O)O D41482 [0,0,0,0,0,2|0,0,0]=2