62166318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 17 17 19 19 20 21 21 21 6 7 16 8 16 33 18 21 37 18 20 9 10 22 11 12 13 14 25 26 27 23 24 28 13 29 14 30 31 32 16 17 19 18 34 20 35 36 38 39 40 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -5.2499 0.999 0.2779 5.8949 5.3144 -5.8615 -3.8931 -1.1125 -6.6014 -6.792 -3.1023 -3.2937 -1.7121 -1.9034 2.6449 1.2252 3.612 4.9207 3.0111 4.3466 7.2749 -5.1105 -6.2345 -7.2823 -5.9167 -7.0877 -7.3642 -7.5625 -3.5527 -3.9049 -1.1699 -1.4501 0.6126 3.3517 2.3161 4.6859 5.5577 7.7026 7.419 7.8388 0.2853 -1.4559 0.681 -1.4211 0.8543 -0.697 0.3826 0.5819 -1.7023 -0.0072 -0.7163 1.5811 -0.6165 1.6807 0.0953 -0.3076 -0.8616 -0.4344 1.4314 1.756 -1.1099 -1.241 0.706 -0.7299 -2.1937 -2.4715 -1.2038 0.5672 -1.6537 2.4401 -1.5095 2.621 1.5797 -1.9108 2.2221 2.7825 -2.3282 -0.6554 -0.4287 -2.0243 0.2954 0.7565 0.0913 -0.5247 -0.1227 -0.5394 0.245 0.1425 0.3298 -1.5254 0.5811 -0.1422 0.5298 -0.1934 0.2122 0.3904 -0.0754 -0.232 0.3325 0.1575 -0.7087 -1.1286 -2.1422 -2.1846 1.0284 -0.2779 0.9382 -0.9994 0.8943 -0.4055 0.8068 -0.4969 -0.2441 -0.1786 0.5898 0.2496 -0.8282 0.1909 -1.5537 -0.918 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B4952E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.827 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 14273724128607772007 10366900 7 17530967964391674064 10670039 82 17604148125847913964 10968037 39 18260267464986307043 11315181 36 17822019704565110129 11524674 6 16128656366808284079 117890 112 10665228150589810806 12011746 2 18113336409797758925 12166972 35 18410860970888499824 12236239 1 17846782905467038905 12616971 3 14476952406897187849 13288520 33 18342458136827104629 13533116 47 17918276450477611674 13668630 136 17560807602389951406 13862211 1 18336827503300329746 1420 363 18409169930789359739 14251764 18 18131071541608430092 14350574 20 18413390921584497028 14528608 73 18334292080588370769 15048467 5 11314030175405515430 15183329 4 18335137561853805898 15716309 27 17775287175367489023 17093844 174 11959731560878828143 17834072 33 18202561804472866921 17844677 252 18343309149657398296 1813 80 14548743915031708512 18222031 100 17313103059884479716 18681886 176 18408320003995728080 19489759 90 16515680044696074837 200 152 18202282511545401145 20281389 69 9295292746602183119 20645477 70 18272937085881081422 21150785 3 17167866369742492510 21236236 1 18341332211303932905 21267235 1 18409736166281914731 21315759 40 16988844981851193759 221357 26 18411418402019610944 23035841 295 17203610402346160271 23402539 116 18411979153281949781 23522609 53 18125755393703158840 23559900 14 18337386166802855009 29717793 49 18273496766741839852 300161 21 7781514806512847896 3004659 81 18335138687657294872 34797466 226 17488753392459503500 3545911 37 18113901554458402138 4214541 1 18410577245179815704 4325135 7 18273213088842480415 465052 167 17989491848203955460 5104073 3 18410011000870363257 59755656 215 18187365407073969402 59755656 520 17312818303505789219 7226269 152 11241962677748315031 7495541 125 17274818094769182832 9996256 80 18412827975461806450 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 18.98 1.69 0.85 0.56 0.25 0.16 -6.69 5.46 -0.48 -0.04 0.7 -0.1 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 852.464 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 14 18 8 9 19 5 6 17 21 13 12 4 7 20 3 10 16 11 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.36 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 0.54 17 -0.15 18 0.41 19 -0.15 2 -0.57 20 0.16 21 0.37 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.87 5 -0.62 6 0.28 7 0.08 8 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 18 cation 3 6 9 10 hydrophobe 6 5 15 17 18 19 20 rings 6 7 8 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 4