69222781 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 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 20 20 20 21 21 21 15 21 5 7 24 7 13 9 13 8 22 23 7 9 10 11 12 14 16 25 15 26 18 27 20 17 28 19 17 29 30 19 31 32 33 34 35 36 37 38 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 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 35 36 37 38 4.9088 -0.0462 -1.8551 -4.1134 0.8942 -2.2976 -1.4415 2.2901 -3.6664 -1.8415 2.96 2.9154 -3.1838 -4.5541 4.2552 -2.7506 -4.1083 4.2107 4.8806 -3.6875 6.2311 0.8554 0.6544 0.2186 -0.7903 2.4775 2.4047 -5.622 -2.4025 -4.8247 4.6966 5.8841 -4.5609 -2.9216 -3.9746 6.5996 6.9103 6.2372 0.9917 -0.2975 -1.7505 -0.9123 -1.3667 0.6018 -0.4914 -0.8623 0.3331 1.908 -0.1601 -1.0972 -1.8863 1.4023 0.3074 2.9576 2.7041 -0.6299 0.0726 -3.2646 1.4402 -1.8385 -2.1517 0.4723 2.1523 0.0256 -1.641 1.2307 3.9685 3.5178 -0.8129 0.4071 -3.4771 -4.015 -3.3584 1.9642 0.5999 2.1627 -1.4682 0.137 -0.2542 -0.3189 0.0489 0.0826 -0.0167 0.2894 -0.0807 0.3314 -0.7124 1.514 -0.3927 0.0121 -0.4899 0.419 0.2592 1.7367 0.7348 -0.6572 -1.1742 -0.9415 0.7774 0.7425 0.449 -1.6691 2.3042 -0.1094 0.6079 0.3254 2.6907 0.9745 -0.0329 -0.4374 -1.7087 -2.0622 -0.9941 -0.3511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420417D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.1056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18128228165895391994 10411042 1 18052533572187513967 10498660 4 18201440246867950016 10595046 47 18336265734505210182 10670039 82 18411704288038180036 10912923 1 18040990761315508634 11056379 131 18341897436856902175 12107183 9 17831006936865227738 12173636 292 18126276451024693773 12236239 1 18040995141712606387 12390115 104 17845100567452669665 12403814 3 17749667386093406285 12596602 18 17530969068424836785 12616971 3 17822004277432830378 12788726 201 18263643025402548739 13631057 29 17388545074929657275 13675066 3 13118002197448375394 14341114 328 18259703385219272504 14739800 52 18266163111107709440 14790565 3 17911525298855086593 15183329 4 18339657646741844046 15806764 133 17418092165313973120 19377110 9 18113338634601485330 19427546 20 18335983160011480407 20101258 96 18194971966270206763 20511986 3 18040985241887069756 20645477 56 18271243824962563537 20715895 44 17540242151941665933 21033648 29 16988551403788317138 21033650 10 18267045919737954838 21065198 48 18259700095248060562 21065201 7 18201716250014270194 2297311 6 18202009875252799911 23227448 37 18413668006883449037 23557571 272 18060147543489020917 23559900 14 18057884637249208262 245318 6 17170698828266949084 268830 7 17603579712558571256 341906 21 18341324527074242304 3472631 163 18409735023494086453 34797466 226 17703515497049579676 38570 142 17605018986828818798 46194498 28 17488191581315851076 474 4 17821731607017679330 5104073 3 18040713671605629984 5281201 14 15985105202406463536 573450 72 18335689529686705666 633830 44 17967817107151668098 6823239 73 18060131072806880112 7808743 9 18411704257588579000 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.36 12.99 2.94 1.13 12.81 0.04 0.17 4.21 -1.98 -5.09 -0.24 1.93 -0.03 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.179 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 57 36 67 33 38 28 29 58 4 66 69 16 12 48 54 68 21 61 65 13 26 53 5 43 34 59 31 35 9 51 7 60 2 44 18 45 55 56 14 41 3 32 22 37 11 63 27 6 40 64 42 25 52 10 17 24 39 15 62 19 23 20 50 8 46 47 30 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.48 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 0.14 21 0.28 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 4 -0.62 5 0.51 7 0.41 8 -0.14 9 0.31 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 7 1 1 acceptor 1 2 donor 3 2 3 7 cation 3 3 4 13 cation 6 3 4 6 7 9 13 rings 6 6 9 10 14 16 17 rings 6 8 11 12 15 18 19 rings 21 0 0 0 0 0 0 0 1 8