58895109 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 52 8 7 7 6 6 6 6 6 6 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 8 4 6 8 4 7 32 5 31 11 12 10 33 34 9 13 9 14 20 21 16 35 17 36 18 37 19 38 16 17 22 39 40 19 41 42 23 43 24 44 26 27 25 45 25 46 47 28 48 29 49 30 50 30 51 52 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 2 3 5 31 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 52 2.7595 1.7112 1.1855 0.902 -0.5922 1.8641 1.611 2.2132 2.0947 3.117 -1.3095 -1.2469 1.5777 2.5143 -3.3362 -2.6815 -2.6188 1.9942 2.4584 4.3074 3.0906 -4.7592 5.4713 4.2544 5.4448 -5.2289 -5.6614 -6.6008 -7.0332 -7.5029 1.2153 0.8419 1.8892 0.9835 -0.8132 -0.7159 1.2155 2.8926 -3.2256 -3.1136 1.9553 2.7837 4.3434 2.1695 6.398 4.2336 6.3508 -4.5394 -5.3121 -6.9667 -7.7358 -8.571 -0.8065 0.1767 -1.2326 0.0109 0.1432 1.5342 -2.3441 -0.9007 -2.2375 2.1883 1.169 -0.7615 -3.6116 -3.3752 0.3852 1.29 -0.6404 -4.7468 -4.6284 2.0645 2.92 0.5114 2.6723 3.528 3.4041 1.2906 -0.1462 1.4125 -0.0244 0.7549 0.8061 -1.3544 1.505 2.1337 1.8818 -1.5651 -3.7253 -3.3045 2.0956 -1.353 -5.7215 -5.5105 1.5007 3.0309 2.5766 4.099 3.8779 1.8099 -0.7577 2.0192 -0.5362 0.8496 2.1953 0.3641 -1.5453 -0.8543 -0.614 0.8768 -0.8422 1.0988 0.4666 0.3704 -1.2296 0.2219 -1.4414 1.1694 -0.1736 -1.0095 0.442 -0.7441 0.5623 1.087 -0.8167 0.0554 0.6164 -1.2874 -0.5708 1.1126 -0.7809 1.3336 -0.5601 0.4973 -1.5398 -2.4911 1.9734 0.6184 -1.8826 0.7209 -2.461 2.1856 -1.4969 1.0978 -1.2214 1.1058 2.015 -1.3823 1.1746 -2.211 -0.937 1.7741 -1.6096 2.1567 -1.2111 0.6693 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0382AB0500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.5696 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18339642355756884756 10554248 39 18057876958470084773 10595046 47 18273494573073737481 10721379 63 18199484181227114710 10906281 52 18041287680994667621 11181472 205 18339925906168293317 11297750 10 17824818932425885198 11421498 54 18202285792410416096 11505856 67 17179698459229930476 11763715 3 17546187207350165534 11823591 26 18267578182024088692 12597179 24 18261677076941452971 12788726 201 16894561563828413534 13533116 47 18337677404445587411 13540713 4 17823969049067424597 13757389 114 17831033673094830092 13955234 65 18337395945894651114 14118638 360 18201439199671136213 14347424 109 18267871580330997881 14565420 104 18341327885464679536 14739800 52 17846492626208590945 14790565 3 18194400219717315324 15183329 4 14620251757377297749 15392192 104 18334580191970049289 15420108 30 18339636866619472886 15439362 3 18341337786245134948 15927050 60 18270682081558219615 16114785 44 17394171362624547752 16992610 120 18190471652789372476 17980427 23 17315071297198219007 18785283 64 18337950091291625190 19319366 153 18343015622938696788 1979834 28 18113341928952645213 20505436 4 17917709145116057981 21033648 29 18126840736613445376 21049683 271 18263089808403643830 21133410 32 16232016962247655658 21424621 283 18058446681096672280 21927370 108 17906456520164948210 23559900 14 17822591412479373407 249999 5 18411420587756856190 27425 322 18198345267686137940 3178227 256 18409163282565237626 3411729 13 18409731767876856849 38695281 34 18338236084969284312 394071 54 18260553307813324417 4058900 60 18340497754063999673 4073 2 18410299151180974707 5104073 3 18340497669282914465 5385378 56 18412266129325900032 58260988 587 18336840739809157344 6679774 75 18187912994652333330 9841814 1 18267027141571783143 9896288 288 17975135654093671850 9962374 69 18340760439361332047 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.55 14.95 5.44 1.46 29.67 5.8 0.13 -13.3 2.57 -12.22 -0.83 -0.52 0.14 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.251 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 15 23 11 16 21 10 13 19 9 4 25 17 24 12 8 18 14 22 20 3 5 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.66 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.87 30 -0.15 32 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 51 0.15 52 0.15 6 0.44 7 0.1 8 0.54 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 cation 1 3 donor 6 10 20 21 23 24 25 rings 6 2 3 4 7 8 9 rings 6 22 26 27 28 29 30 rings 6 5 11 12 15 16 17 rings 6 7 9 13 14 18 19 rings 30 1 0 1 0 0 0 0 1 4