53224533 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 8 8 8 7 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 2 2 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 7 9 22 38 22 6 19 6 8 10 12 8 13 24 11 25 26 14 27 15 16 17 22 14 28 29 20 30 21 31 18 32 19 33 34 23 35 23 36 37 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 35 36 37 38 1.8827 -4.2813 -2.0627 -3.3026 -1.7338 -2.9407 0.6716 -0.4926 3.0321 -1.8109 4.2576 -3.6448 0.5944 -0.6469 4.9347 4.7198 -4.7942 -5.1986 -4.4251 6.0742 5.8592 -3.2283 6.5362 -0.4214 3.1289 2.9759 -2.7706 1.455 -0.7081 4.5834 4.1999 -5.388 -6.0894 -4.697 6.6011 6.2189 7.423 -3.9915 -0.2654 2.6516 2.1622 -1.6631 -0.6665 -0.5321 -0.5273 -0.3971 -0.4199 -1.0663 -0.0573 0.6594 -0.927 -1.1967 -1.0365 1.2588 0.6923 -0.4511 -1.5929 -0.6994 1.5958 1.8618 0.6168 -0.0854 -1.4592 0.2433 -1.2803 -1.0519 -1.5086 -2.0649 2.0313 1.5958 -0.4482 -2.5109 -1.4615 2.6206 0.8793 3.4589 0.0883 0.6691 0.5977 -0.9618 0.4707 -0.3154 0.6514 -0.106 0.9196 1.805 0.1334 -0.3837 1.9857 2.5623 -0.5936 0.1299 -1.1655 -1.8456 -1.712 -1.3245 -0.6011 0.3245 -1.3284 -1.1459 1.2608 1.793 2.2694 2.6335 3.6009 -0.6007 0.6902 -1.2746 -2.4632 -2.2225 -1.8912 -0.6045 -1.8977 1.1452 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C245500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.1077 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14201403785059374630 10014705 185 16805603702586850874 10165383 225 17274269327910999337 105312 117 16732700562453212578 10595046 47 18342173380147285518 10871710 139 18042399145690904693 11089746 13 18333728027492953792 12166972 35 17060339660533036568 12236239 1 18187353299887761391 12390115 104 17313395525550502466 12596602 18 12107789610141269340 12760667 363 14908184165687530126 13631057 29 17168989049199771963 13668630 136 16200157603725391076 13673619 4 16916779756221019647 13782708 43 16271345522678249455 13862211 1 14476957908597046950 14528608 73 18410853283218091974 15183329 4 18342739594444643782 15348495 7 11963394055174239420 15575132 122 17968934180906089997 16994733 274 16154250734466665941 17857418 61 11527946725610834636 17870717 6 17632573860079630415 1813 80 12966851294321461144 18222031 100 14333406770482183498 193927 3 14764351561122307946 20281389 69 16298386885871346980 204376 136 16515681122100006819 21756936 100 18188218606764420009 22061861 79 16559031584581485108 22393880 68 17917988356782341298 2297311 6 18131626816518668815 23198884 109 18411138026037264814 23516275 100 18122612019442063568 23522609 53 13109576773363865538 23559900 14 17488445520639632947 255183 451 17697018603696592663 2767999 5 16732974345427988622 283562 15 16878513474145389899 2838139 119 18114178601746083432 314173 85 12823296801499717594 34797466 226 17702937158022517616 351380 3 13614524073619552012 3610482 184 18268730349671364932 484985 159 15698005141546476895 497634 4 17275112746716249961 5104073 3 16660363710427488176 531348 171 18129949970570030590 5364581 5 12324827746196919518 543368 44 18113899381178784572 59682541 52 18339071593474015862 59755656 520 17822020778444182339 633830 44 17968658190185676890 7970288 3 14261343686948596317 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.74 15.41 1.97 1.85 18.54 1.18 -0.06 -10.23 4 -0.37 -0.65 -2.34 -0.68 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 990.087 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.7 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 14 33 45 18 65 16 54 43 30 74 9 56 3 27 47 57 59 24 55 42 12 13 41 28 6 76 66 37 40 48 62 23 46 68 75 21 63 69 60 70 50 44 34 32 61 51 10 67 53 19 39 29 58 4 35 38 36 25 64 26 49 22 17 7 11 71 8 73 72 15 52 5 2 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 -0.15 11 -0.14 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.65 20 -0.15 21 -0.15 22 0.63 23 -0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.62 6 0.31 7 0.08 8 -0.15 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 22 anion 6 11 15 16 20 21 23 rings 6 4 6 12 17 18 19 rings 6 5 7 8 10 13 14 rings 23 0 0 0 0 0 0 0 1 1