69197372 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 42 43 44 45 46 47 48 49 50 51 16 9 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 22 22 23 24 24 25 25 26 26 26 27 28 21 23 27 12 13 8 15 17 26 8 9 10 21 22 11 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 41 42 16 17 18 43 19 20 21 20 44 45 23 24 25 27 46 28 47 48 49 50 28 51 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 8 4 6 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 39 40 41 42 43 44 45 46 47 48 49 50 51 3.5604 6.3713 -4.0327 -2.6356 -2.8528 -3.7134 2.4072 -2.9126 -3.2037 -3.7258 -3.722 -4.0466 -4.5573 -5.0374 -1.5185 -0.2608 -1.6303 0.8853 -0.4842 0.7735 2.1863 3.7685 4.5674 4.3918 5.9637 -2.8789 5.7815 6.5553 -1.9738 -3.2572 -2.1564 -2.7034 -4.1675 -3.1341 -3.9109 -5.0826 -3.6312 -4.5183 -5.6107 -5.7246 -5.534 -4.8893 -0.1799 -0.496 1.6223 3.7971 6.5743 -3.9293 -2.4881 -2.3738 7.6346 1.8674 -3.1305 -4.2025 0.5754 3.3446 -1.5141 -0.3401 -0.4064 -1.9622 -2.6364 0.2846 -3.1261 -3.7837 0.857 1.3568 0.7548 2.7446 1.5405 3.5303 2.9284 0.9184 -0.6004 0.4916 -1.8406 0.3861 4.7677 -1.9527 -0.8526 -0.7858 -1.1604 -2.2794 -2.9911 -2.3583 1.1229 -0.372 -2.8216 -3.5005 -4.6427 -3.501 0.0674 1.4164 1.5441 -0.3264 4.6122 3.5941 -2.7066 1.2407 5.0738 5.1168 5.2369 -0.956 0.4611 -0.5509 0.7995 0.4105 0.2415 -0.0791 -0.2092 -0.5964 1.2244 -1.0277 -1.7071 1.7379 -0.461 -1.1913 0.2905 0.2527 0.2058 0.1304 0.0832 0.0457 0.0912 -0.1485 0.2043 -0.4065 0.3079 0.1492 -0.3054 0.0473 -1.0201 1.9692 1.1351 -1.2137 -1.9884 -2.1025 -2.5616 1.9304 2.6791 -1.1385 -0.3439 -0.872 -1.9912 -0.3536 0.3407 0.0064 -0.078 -0.6828 0.5827 0.1949 -0.8127 1.0003 0.1216 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FDE3C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.0818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17109588680512301242 10391435 84 18410564094722873122 10928967 22 17982744257008663279 11796584 16 18187634800354616682 12107183 9 18197517293145076083 12342043 65 17173500452803980867 12422481 6 17346052120454803630 12633257 1 15697720431662397789 12760667 363 18272084977006536981 12788726 201 18267852914012726417 13782708 43 18060701672503067990 13911852 28 18268148850022990015 13911987 19 17251478963305700476 13989917 61 17545040863009175315 14251757 5 18335411345103304013 14461889 52 18200577143820951584 14659021 117 18335416885320771064 14866123 147 18340492167065947537 14950920 106 16701743885550895411 15042514 8 18338804424748661233 15064986 266 18340494365366912452 15250474 111 18117269269119043114 15351339 4 17968359234787569731 15352361 1 18339360876273696954 15361156 5 18261972811578714656 15439362 3 17039789466341518293 15728490 83 18334865991072381747 15803439 3 17464505652358260069 15927050 60 18122343476362389483 17492 89 18411138069561976436 17909252 39 18193841676421653384 19301676 85 18266734693418297047 19958102 18 18118111481518382781 21033650 10 17023171709016518053 21133410 171 17615632571628845699 21133410 58 17980750851725081775 21236236 1 18199744752255779852 21307412 95 18410849932964337871 221490 88 18265049322043101281 22393880 68 18113887282340398626 23428019 142 17530682121343696019 23466295 7 18335426772631066905 23559900 14 18339631313258686840 25025965 108 17772727413340947278 314194 84 18125722545729013734 329604 57 18262521523741910558 3421961 26 18052258693789264561 395649 100 18334576824821430598 4073 2 18410575038325787232 44062 13 18260824921439446567 4616759 239 17915726597482706504 484985 159 18408889525470671499 5104073 3 18201434728293768144 5309563 4 18267867357476130499 5365585 94 18261397805293878347 59755656 520 18122340177612027429 613672 6 18122602093201280579 6431902 208 18411979191572937910 6673363 416 18270132309888730548 7970288 3 18268428125581170078 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.23 14.7 5.67 1.06 18.2 0.97 0.02 -14.09 -1.52 -7.35 0.84 -1.47 -0.61 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1165.149 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 87 69 86 55 76 75 48 77 57 72 89 91 82 52 12 65 43 78 71 81 29 27 73 46 59 47 56 63 34 92 22 79 61 84 31 50 64 58 44 49 83 13 35 30 18 7 36 1 40 70 9 80 21 68 32 33 42 8 41 28 90 67 4 10 20 62 23 85 16 39 24 14 54 60 38 17 26 25 5 88 6 19 53 15 66 51 74 45 2 11 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.27 12 0.28 13 0.28 15 0.08 16 -0.15 17 0.08 18 0.05 19 -0.15 2 -0.19 20 -0.15 21 0.33 22 0.23 23 0.04 24 -0.15 25 -0.15 26 0.28 27 0.19 28 -0.15 3 -0.56 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 51 0.15 6 -0.81 7 -0.57 8 0.55 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 5 1 7 21 22 23 rings 6 15 16 17 18 19 20 rings 6 22 23 24 25 27 28 rings 6 3 6 9 10 12 13 rings 28 1 0 1 0 0 0 0 1 1