63312042 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 7 7 7 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 3 3 3 4 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 16 20 18 21 5 8 12 7 9 24 10 7 8 10 22 23 11 13 14 25 15 26 17 27 16 28 19 29 17 30 18 31 19 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 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 -4.3133 -5.4938 4.3473 -0.0215 4.2147 2.2594 0.8677 3.1602 -1.3871 2.9632 3.1251 5.4798 -2.1748 -1.9792 4.2201 -3.5549 5.4427 -4.1471 -3.3593 -3.6295 -6.0194 0.8268 0.5441 0.3771 2.617 2.2186 6.3604 -1.6598 -1.4054 4.2154 6.3005 -3.7504 -4.3852 -2.9294 -3.1504 -5.6371 -5.8574 -7.1027 1.9111 -0.3441 -0.2195 -0.1791 -1.0596 -0.991 -1.2749 -0.1611 -0.2174 -1.5129 0.6759 0.5167 0.8755 -1.3488 1.3796 0.8369 1.3047 -0.2945 -1.3874 3.0273 -1.5373 -1.4614 -2.1936 0.6628 -2.21 0.7423 0.4176 1.7278 -2.2208 2.0236 1.8879 -2.2979 3.7876 3.4765 2.7678 -1.6966 -2.4053 -1.4033 0.6568 -0.4607 0.4913 0.335 1.5534 0.3737 -0.0146 -0.2468 0.138 1.4693 -1.3973 0.1251 0.4996 -0.4229 -1.7405 0.3001 -0.9609 -0.2607 -0.6222 1.2234 -1.039 -1.0952 0.4912 0.7366 2.2193 -1.9894 0.748 0.9311 -0.7221 -2.6131 -1.273 -1.063 1.447 0.5107 2.1736 -2.0531 -0.3909 -1.1255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C610AA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.3741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18272086132405695339 10498660 4 17846223215615400032 10595046 47 18410572889935024554 10670039 82 18342185436131268892 10688039 33 15936401235263266692 10912923 1 18334573516767957859 11056379 131 18060140938451909223 11796584 16 11241969265843018496 12107183 9 17760926247100406731 12236239 1 18334572443068513415 12390115 104 17560532686113086529 12403259 415 16343702127627599483 12596602 18 17966970526210880563 12633257 1 16733259145126072312 12788726 201 18342176678893431819 13631057 29 17824548710422440619 13675066 3 14562817650671050450 14386348 63 16271930436524846118 14528608 73 18408323315177967532 14739800 52 18269823368004753352 15348495 7 13045950139385974060 15806764 133 16702296854274081921 17844677 252 17489588973840535200 19377110 9 18335710433687810595 19427546 20 18412543211553178989 20157964 124 17458338650050647679 20511986 3 18261659441731836820 21033648 29 15502366846491590150 21033650 10 18128280937736173892 21065198 48 18335699408074439594 2297311 6 17489593389599560923 235170 7 16487259833001146660 23557571 272 17632864122068811385 23559900 14 17988352789018620785 268830 7 17822292336183169921 2838139 119 17630031905867828432 341906 21 18130223765976306896 34797466 226 17274826912717076612 38570 142 17605866753148568300 46194498 28 16773515581286115624 474 4 17749112222799362018 5104073 3 18260269616200583264 5281201 14 15554451794973872296 542803 24 18408887334562499042 543368 44 18336267950017387917 633830 44 18189061910175584299 7237137 82 18342734109972178669 9849439 229 17554060835971194513 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 14.58 2.1 1.32 1.21 1.27 0.04 1.96 2.64 2.11 -0.54 -1.11 0.15 -3.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 878.01 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 58 49 38 68 11 63 5 55 8 3 34 50 47 23 48 61 41 57 19 67 25 4 35 40 20 42 26 13 46 14 15 62 39 56 1 29 22 54 60 43 7 65 6 37 66 32 21 52 10 31 36 24 59 64 44 17 51 45 53 9 16 27 33 18 12 30 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.14 11 -0.11 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.28 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.6 30 0.15 31 0.15 32 0.15 4 -0.87 5 -0.71 6 -0.18 7 0.55 8 -0.2 9 0.1 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 4 cation 1 4 donor 1 5 acceptor 5 3 5 6 8 10 rings 6 3 8 11 12 15 17 rings 6 9 13 14 16 18 19 rings 21 0 0 0 0 0 0 0 1 1