46498003 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 41 35 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 13 13 14 15 16 17 17 18 18 19 20 20 20 21 21 23 23 23 24 24 24 22 9 20 16 24 12 14 7 12 31 15 32 9 11 12 13 14 15 17 18 25 19 26 16 27 21 22 28 19 29 30 23 33 34 22 35 36 37 38 39 40 41 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 10 14 17 15 7 27 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 41 -6.2646 4.1923 -5.009 1.6258 -2.315 0.9496 -0.3517 3.2575 4.3578 -2.6688 3.4481 1.8729 5.6491 -3.0968 -1.3686 -4.557 -3.6675 4.7394 5.8398 4.783 -5.4024 -4.9637 3.9464 -4.9967 2.6164 6.516 -1.0334 -3.3366 4.8882 6.845 1.1446 -0.5203 4.8382 5.7972 -6.4625 2.9247 3.873 4.3788 -5.3405 -3.9857 -5.6788 2.7165 -1.4387 -2.1617 -0.7431 -1.4929 0.7292 0.286 0.68 -0.1337 0.8094 2.0124 0.1472 0.385 -0.602 1.1135 -0.8812 1.792 2.5312 1.7176 -2.4213 0.1031 1.46 -3.682 -2.9267 2.6843 -0.2339 2.1303 2.8097 3.5705 2.1226 1.4248 -0.6879 -2.066 -2.6335 -0.1167 -3.4792 -4.0569 -4.4633 -3.9371 -3.0046 -2.5085 -0.7905 -0.7107 0.5169 -0.9904 0.7353 0.6655 0.6058 -0.0851 -0.3542 0.1531 0.2807 -0.1805 -0.2575 0.4206 0.2704 0.2816 -0.2151 0.3774 0.1082 0.1375 -0.0652 -0.3195 0.0888 -0.6733 0.4725 -0.4722 0.0801 -0.4044 0.6559 0.1803 1.377 0.8242 1.1742 -0.2176 -0.16 0.427 -0.9374 0.7201 -0.4324 -1.0882 -1.4219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C580D300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.4916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.21 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18411983597813530256 10835480 77 18411414003583002093 11405975 8 18340773641335880337 11719270 70 18412541016930288322 11796584 16 18342177713358213534 12107183 9 17837499548610822016 13167823 11 18411981351556177418 13533116 47 18340205185566493328 14461889 52 18339636867151846488 15183329 4 18338237042182846329 15196674 1 18411139134297108507 15250474 111 18272075124130618374 16993427 108 17026540489171745706 17492 89 18342461387948997414 17844677 252 18411708698458324961 19489759 90 17968374636829630577 19958102 18 18187639181390531591 20157964 124 18412543185187353972 20645477 70 18201727228298403318 21279426 13 18336829680468960031 220451 1 18339935860693631817 22393880 68 18114741538487594435 23402539 116 18260264178877760133 23559900 14 18412819179728065249 239999 70 18130798854398662142 3004659 81 18261395486596782354 4073 2 18260553350287841130 4214541 1 18410013238907026121 5104073 3 18342181046262885283 5283173 99 18408884023269873153 59755656 215 18409172104390971172 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.41 17.86 3.55 0.8 2.91 2.29 -0.05 -2.34 -2 -0.33 -0.2 0.22 0.02 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 970.723 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.3 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 3 70 74 64 51 33 24 50 77 46 44 37 45 26 75 41 30 78 82 63 21 43 60 66 40 10 83 65 27 39 61 7 67 73 71 48 76 55 62 36 11 69 31 17 23 80 58 53 57 15 81 12 13 32 19 14 29 52 34 1 16 22 68 20 56 8 35 25 6 9 79 59 42 72 49 28 54 5 47 4 18 38 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.11 10 0.01 11 -0.15 12 0.54 13 -0.15 14 0.54 15 -0.05 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 -0.15 22 0.11 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.37 32 0.4 35 0.15 4 -0.57 5 -0.57 6 -0.41 7 -0.52 8 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 10 14 16 17 21 22 rings 6 8 9 11 13 18 19 rings 24 0 0 0 1 1 0 0 1 6