54694202 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 16 8 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 4 4 4 5 5 5 6 6 6 7 7 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 22 9 36 8 7 8 12 6 8 9 10 23 24 11 13 11 14 25 26 27 15 16 17 28 29 30 18 31 19 32 20 33 21 34 21 35 22 37 38 39 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 -2.4105 2.8825 1.8092 0.0719 2.4696 3.8914 -0.2709 1.4277 2.0612 4.43 0.6735 -0.9161 -1.6483 5.8612 -1.8868 -0.8997 -2.4625 -2.8413 -1.8539 -3.729 -2.8249 -3.8344 3.9669 4.5257 4.4015 3.8131 0.4192 6.5216 6.2363 5.9215 -1.9057 -0.1554 -2.1714 -3.5953 -1.8425 2.3554 -4.5218 -3.5678 -4.6794 -2.6672 -2.8292 1.8135 0.2488 -0.4482 0.0211 -1.1116 0.6458 -1.7274 0.5283 -2.0642 1.3024 -1.5666 1.0229 1.3526 2.2693 -1.2237 2.37 3.2865 -1.8729 3.3369 -2.6872 0.7989 -0.802 -0.2742 1.3468 -3.1145 0.2215 1.378 1.8514 0.6166 2.2382 -0.5462 2.4108 4.0383 -3.6444 -1.7499 4.129 -3.2933 0.8626 0.3594 0.4048 0.1617 0.3462 0.4693 0.0839 0.2903 0.2971 -0.8628 0.1462 0.1568 -0.2051 -0.7212 1.1572 -0.8483 -1.262 1.1525 -0.8532 -1.1942 0.1473 -0.0883 1.2393 0.8228 -1.6101 -1.2509 0.0289 -0.3749 -1.6863 -0.0082 1.9566 -1.6399 -2.055 1.9331 -1.6369 0.3183 -1.9205 0.1436 0.2066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342913A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.3136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18342458162074766439 10670039 82 18335150830057582676 10871710 139 18337118950589754028 1100329 8 17978222764863911882 11578080 2 16771303268947802781 11582403 64 15579748065747285341 12035759 4 18188783879778372317 12553582 1 18267014140948416739 12788726 201 18336536179510078443 12954195 1 18271536342374123292 13140716 1 17906721858880676626 13149001 5 17482574995856896975 13540713 5 18336257934686540090 13583140 156 16590553341524926360 13911987 19 18045222897440269598 14178342 30 18339623574112222088 14955137 171 17906182002671078011 15309172 13 17836646319092840681 16087824 20 18410858738554980113 16752209 62 18341887519972172010 16945 1 18340482378329402378 17138139 8 17552872375791764405 17357779 13 18199457925981290423 1813 80 18056217992063474671 19591789 44 17906451022484833363 21041028 32 18194973061455036507 21049683 271 17754740756077080591 21197605 99 18196384624506762425 21236236 1 18412829101334081592 21501502 16 18338511937617910026 21641784 216 18261399982805101812 21756936 100 17131002949098839664 23175994 123 18120653793399925695 23227448 37 18337958861793919236 2334 1 17546719821674923978 23558518 356 18261671459203805666 238 59 16962354199253644893 25147074 1 18335694993370448250 266924 87 18409444795548093046 2748010 2 17762614393060891266 283562 15 18338515347711036986 3060560 45 17401760822680058263 350125 39 18340770446223441224 352729 6 17912920582798416011 469060 322 18335147543410458689 5104073 3 18268413678228818818 59554788 170 18126565858626697404 6438718 38 18060133207247025847 68521 5 18339360867630794031 70251023 43 17844793974800141870 7164475 11 18339350890432743750 81228 2 18337096926366549921 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 439.88 8.06 4.25 1.08 10.72 1.61 -0.09 -0.85 -1.68 -4.69 0.09 -0.56 0.13 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 938.653 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 245 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 15 13 14 16 17 7 18 3 10 19 8 2 9 20 5 12 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 11 -0.15 12 0.12 13 -0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.11 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.15 38 0.15 39 0.15 4 -0.29 5 -0.12 6 0.14 7 0.15 8 0.62 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 14 hydrophobe 1 2 donor 1 3 acceptor 5 1 13 17 20 22 rings 6 12 15 16 18 19 21 rings 6 4 5 7 8 9 11 rings 22 0 0 0 0 0 0 0 1 3