70160929 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 16 8 7 6 6 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 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 8 11 5 6 9 11 5 10 12 13 7 22 23 15 24 25 9 17 18 14 26 14 16 27 19 28 29 30 31 32 19 35 20 33 21 34 36 21 37 38 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 10 4 26 14 11 29 3 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 2.6648 -3.0506 1.9923 -2.3114 -3.3305 -3.514 -2.551 3.921 3.3665 -0.8946 1.5231 -2.6261 -4.6643 0.1665 -2.9902 -3.9599 5.2978 4.2226 -4.9792 6.1228 5.5943 -4.5143 -3.576 -2.47 -1.5454 -0.6925 -1.8588 -5.4701 -0.0651 -3.0386 -3.9777 -2.281 5.7175 3.8203 -4.2055 -6.0178 7.1915 6.2514 1.6346 -1.2099 -0.1458 1.0291 0.0933 -2.1903 -3.3675 0.6549 -0.2427 0.6411 0.803 2.3561 0.4846 1.1865 -4.4625 2.7474 0.679 -1.1472 1.8117 -0.2266 -1.1287 -2.5173 -1.7732 -3.7706 -3.0211 -0.1711 3.1153 -0.2301 1.9793 -4.0902 -4.8484 -5.2957 1.3806 -1.8563 3.7815 2.1171 -0.2246 -1.8258 1.183 -0.7193 -0.5577 -0.2548 -0.4315 0.2063 0.1991 0.5231 -0.3942 -0.3717 0.2185 0.0378 -0.3156 0.3183 1.1543 0.1537 0.7976 -1.0591 -0.023 0.1259 -0.7907 -0.0999 1.2199 -0.8175 0.4666 -1.0679 0.1645 -0.4596 1.0282 2.1826 0.8814 1.1281 1.512 -1.7771 0.377 0.0642 0.3238 -1.3036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E922100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.3656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.518 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18339361856117149551 11014199 57 18189619530385554869 11045977 3 18201716249950739228 11405975 8 18342455945771688056 11796584 16 18410011014498991378 12166972 35 13398045614388513737 12549972 3 17917699240873981425 12616971 3 17240486914092414740 12788726 201 17487896696564987169 12821665 9 18190189073435880028 12990986 174 18192433184841380043 13402501 40 18273496762526091367 14341114 176 18272653432997606200 14461889 52 18200864176374540978 14844126 61 18336263569668061787 14866123 147 18337677520679392579 15042514 8 18336270162864392723 15250474 111 18260533525099312666 15361156 5 18273497900660951956 15537594 2 17603584101703892338 15927050 60 18339921503578693791 17492 89 18192713573037877263 17844677 252 18343587334884455928 19958102 18 18263357001849048455 200 152 16701731670632133040 20645477 70 17059775508131048092 20681677 155 18410854322130835025 21065198 57 18343298188900592384 21065201 7 18410846668652146496 21133410 52 15895583339350771006 220451 1 18040435461030838898 22122407 14 16200155421454932137 221490 88 18270400619808665200 23402539 116 16877942707324829100 23466295 7 18190470539896359611 23559900 14 18343012307266564664 239999 70 17988642953162226414 26918003 58 18060415794525482816 3004659 81 18268713819122386374 3383291 50 18336264639515903587 3545911 37 18201435839825575400 4015057 19 17702927236917504905 4073 2 18411136953049710858 4214541 1 18271804596888128301 4921388 177 18335420188176962323 508706 21 18411697711858187263 5104073 3 18272927237431395032 5364581 5 18127393773808585104 5385378 56 17905614303270044585 59755656 520 18336259051493776253 602551 16 18335416881088989730 9709674 26 18270676584015163949 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.17 13.97 3.71 0.96 12.7 4.77 -0.09 0.29 0.65 -7.18 -1.33 0.55 0.24 1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 20 10 5 17 3 14 13 6 12 7 15 8 2 4 16 19 11 18 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.18 11 0.33 12 -0.15 13 -0.15 14 -0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.03 5 0.08 6 0.28 8 0.04 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 5 1 3 8 9 11 rings 6 4 5 12 13 16 19 rings 6 8 9 17 18 20 21 rings 21 0 0 0 1 0 1 0 1 1