24233179 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 17 16 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 17 17 17 18 19 21 21 21 22 22 23 23 24 25 26 26 26 27 27 27 28 28 28 24 16 18 10 17 9 21 20 20 26 27 15 18 11 12 14 10 11 13 29 13 30 31 19 32 16 22 23 20 33 34 19 35 28 36 37 24 38 25 39 25 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 14 8 32 19 35 18 2 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 -9.1236 -4.3418 4.3973 2.814 6.7614 7.4161 -4.1315 0.2532 2.2399 3.0286 0.8522 1.0418 2.4295 -1.1935 -5.4805 -5.7942 5.1553 -3.4455 -2.0229 6.5129 2.5842 -6.5289 -7.116 -7.847 -8.1345 8.7388 7.1643 3.7704 0.2671 0.5921 3.0043 -1.6117 4.6787 5.2978 -1.6098 1.677 2.4515 -6.2998 -7.3478 -9.1605 8.8714 8.8707 9.4924 7.3023 7.8866 6.1579 3.6227 4.6876 3.9257 -2.1628 1.728 -0.069 2.2222 0.6398 -1.4445 -0.7169 -0.3751 0.9892 -0.1613 0.8822 -1.5256 -1.4185 -0.4866 -0.481 0.8082 -1.0916 0.3696 0.5056 -0.5516 3.1104 -1.4099 1.1993 -1.0273 0.2609 -0.9729 -2.8617 4.0409 1.7968 -2.5141 -2.3391 -1.4561 -1.4509 -1.9078 1.4661 3.6914 2.5552 -2.4159 2.2033 0.5581 -1.1449 0.0923 -1.5371 -3.059 -3.4492 -3.1694 4.7446 3.4707 4.6066 0.099 -0.6049 0.8164 0.7806 0.0172 -0.7691 0.1891 0.5363 0.707 0.7231 0.6135 0.5525 0.6457 0.4393 -0.0328 -0.4736 0.2061 -0.0785 0.0347 -0.1914 -0.3116 0.1454 -0.7414 -0.1193 -0.5569 -1.1602 -1.0176 -0.4485 0.639 0.4975 0.6804 0.703 -0.7148 0.9223 -0.2608 -0.1134 -1.2486 0.4876 -1.0833 -0.7629 -2.2324 -0.9542 -0.603 -2.0849 -0.4431 -0.7338 -1.2724 -0.6305 0.476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0171C4DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18119810459085564514 10066227 49 18130227043416792286 10299344 5 18259703380908597923 11135926 11 9727349091494580856 11315181 36 15502380020168941561 11408170 108 15984833576111873894 12082328 90 18130223762018871605 12166972 35 18273494576572698736 13540713 4 17898302842617190176 14170010 4 18412822512880935464 14251764 18 17385721383356475563 14344974 52 18335143124933472646 14933364 13 18335135406592521905 150020 25 18186515528036057199 15183329 4 18336546027706252440 15198563 99 18191035508906838908 15439362 3 18192714673483987180 15461852 350 18187085057779474007 15849732 13 18131067126371396814 15979999 66 18335422348899752644 16728433 281 16880172427392473341 17093844 174 9871746911032202303 17844677 252 18408041806538266353 1818759 1 16917072148667012918 18681886 176 18412819192253660600 20105231 36 18413392033934359575 20771845 65 17918274247687358456 21150785 3 17022903445469738971 21267235 1 18413671314213527593 21792934 111 8070031048100465510 22224240 67 9007049159162632808 23559900 14 18341043094683188513 23569943 247 17981613654651214770 23576562 1 18042695068673238030 246663 6 17704354359538179278 249057 3 18343017809077258318 3004659 81 18335976523991810377 335352 9 18408606972541409342 4073 2 17822291348926150971 4625314 4 18410290346561133039 484989 97 18335989769570770099 54039377 194 18202566176760254023 636775 8 17822016450199043643 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.38 28.82 2.96 0.91 12.25 2.47 0.07 -15.43 9 -3.86 0.55 -0.85 -0.09 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1158.709 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 11 18 26 4 20 13 8 23 32 15 12 5 16 9 31 28 27 22 17 2 24 19 29 14 6 21 10 30 7 25 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 0.23 16 0.04 17 0.34 18 0.33 19 -0.11 2 -0.08 20 0.57 21 0.28 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.3 27 0.3 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.57 6 -0.66 7 -0.57 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 2 7 15 16 18 rings 6 15 16 22 23 24 25 rings 6 8 9 10 11 12 13 rings 28 0 0 0 1 1 0 0 1 1