44142139 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 16 16 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 8 1 1 1 2 2 3 4 5 5 6 6 7 7 7 8 9 9 10 12 12 12 13 13 14 14 17 18 18 19 19 20 20 21 21 23 25 25 25 15 17 16 24 8 8 15 23 16 23 10 24 25 22 11 24 11 13 14 17 15 16 18 19 26 20 27 21 28 22 29 22 30 31 32 33 34 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 2 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 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 3.2068 0.6886 -5.1216 -5.1346 4.5587 3.3382 -0.6718 -4.5282 1.0803 -0.6356 0.4383 1.0497 2.1206 -0.3736 3.3512 2.1551 1.4987 -1.0548 -1.0691 -2.4313 -2.4457 -3.1268 4.4549 0.3766 -1.7246 0.9155 -0.5271 -0.5531 -2.9288 -2.9542 5.3916 -1.2745 -2.3985 -2.2765 2.7972 -1.0879 1.4718 0.2266 0.9 -0.8205 -3.111 0.9281 -2.4209 -3.8436 -3.4174 1.6584 0.8726 1.4739 1.3976 -0.2795 2.7298 2.0689 0.6982 1.888 0.5176 1.1124 -0.2042 -2.2473 -3.3087 3.4832 2.6755 0.2271 2.3659 -0.0943 -0.6583 -3.6059 -4.0947 -2.3717 1.1815 -1.5123 -1.1297 0.6782 -0.1115 -1.3068 -0.1656 -0.167 0.9099 0.9562 1.6099 0.3778 -0.153 0.2387 0.2197 -0.9454 1.1191 -0.8233 1.1665 -0.9578 1.032 -0.0301 -0.8723 -0.1852 -1.1297 1.6322 -1.5556 1.9999 -1.7978 1.7726 -1.176 -2.0798 -0.779 -1.2376 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A18E3B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.5137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.909 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17548984806816440972 10688039 33 17687184609703557443 108634 29 18268713994235318486 1100329 8 18337943490238504658 11578080 2 14131290277792940948 116883 192 17834956747261040582 12035758 1 18341054102906128736 12156800 1 17767929333263916651 12236239 1 16343985801512261608 12422481 6 17909297967517312875 12553582 1 17043737812010032543 12592029 89 18337104575376418953 12730499 353 18336265640126946217 12788726 201 17689417700264531689 13140716 1 18129092498183569488 13149001 5 18199487578736364388 14787075 74 18343587334667743164 14866123 147 18335971030992798586 14955137 171 18049147874826320522 16728300 4 17390479945385921602 17134984 74 18195781121414064983 17138139 8 17556263454239947503 17357779 13 17767683124300297342 19591789 44 18410573967987419219 20567600 347 18113901520383695595 20600515 1 14453324327482489633 20642791 13 17908973658129371877 20691752 17 18336811082986314085 20905425 154 17975415711303256988 21033648 29 18337941346749578548 21197605 99 17984709076304244839 21421861 104 17691141335070694481 22393880 68 18341041931279950693 23419403 2 16765969705830555604 23558518 356 18050557744795072588 23559900 14 17684918112331904667 238 59 18338514127929619237 2871803 45 18341334375091730957 3052486 1 18189611825019072759 3060560 45 18336261267090427712 3298306 158 18335134246328664945 3383291 50 18127136265245660806 350125 39 17479735366062149728 4340502 62 18272651285877636737 469060 322 17604698002116169375 5283268 108 17542798949950878747 6669772 16 18340194259428181362 70251023 43 17552090497884560631 81228 2 17976256064709809410 9896288 288 17333915467206789058 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475.58 7.62 4.34 1.39 3.38 4.29 0.05 -4.59 -1.25 0.77 1.17 -0.01 0.41 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.567 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 8 4 10 9 11 5 2 3 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.42 12 -0.05 14 0.05 15 0.3 16 0.41 17 -0.11 18 -0.15 19 -0.15 2 -0.16 20 -0.15 21 -0.15 22 0.13 23 0.47 24 0.24 25 0.26 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 4 -0.52 5 -0.57 6 -0.62 7 0.31 8 0.91 9 -0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 acceptor 3 5 6 23 cation 3 7 9 24 cation 5 1 12 13 15 17 rings 5 7 9 10 11 24 rings 6 14 18 19 20 21 22 rings 6 5 6 13 15 16 23 rings 25 0 0 0 0 0 0 0 1 1