6524782 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 17 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 12 12 13 13 14 14 15 15 15 16 16 17 18 18 20 20 22 22 23 19 17 23 11 21 34 21 7 9 11 10 10 11 12 13 14 15 17 24 16 25 18 26 27 28 29 19 21 20 19 30 22 31 23 32 33 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 8 10 11 12 17 24 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 6.0162 -5.1336 -0.5683 4.4976 5.5426 0.1858 -0.3989 -2.0279 1.5547 -1.6883 -0.7405 -3.231 2.4425 2.0621 -2.6903 3.8199 -4.4698 3.4394 4.3184 -5.1117 4.7001 -6.2758 -6.243 -3.3124 2.0611 1.4201 -3.2124 -2.1659 -3.3825 3.8122 -4.7994 -7.0423 -6.8977 5.0932 -1.2115 -0.3349 -2.3245 2.1654 1.9301 -0.2364 0.956 -0.4987 -0.4543 0.8188 -1.1982 -0.9942 0.6141 -1.7452 1.8693 0.3945 -0.2909 -1.9649 -0.8951 0.476 1.5426 0.9515 0.4304 -2.0019 1.6228 -2.6016 2.2073 2.7374 1.5179 -2.9744 0.6802 1.5943 0.5056 2.9364 0.1841 0.9321 -0.7458 -1.3956 0.6092 0.1181 0.5389 -0.1428 0.1317 0.3947 -0.3214 -0.4229 -0.0376 0.3167 0.7307 -0.022 -0.2392 0.3324 0.163 -1.1639 -0.2038 -0.5144 0.7581 -0.8221 -0.1845 0.4971 -0.1656 1.1448 1.4972 0.4867 -2.1785 -0.9223 1.614 -1.5108 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00638F6E00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.0136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17905605507177282210 10906281 52 18130803230843599387 11287383 113 17821450170627043873 12107183 9 17619631276327093394 12166972 35 18041002829989319124 12236239 1 18413669123316190735 12403259 415 17967525744716552397 12596602 18 17894914048716581161 12616971 3 18412535514117339742 12788726 201 17775012262663340737 13167372 99 18339643343356360521 13533116 47 17095795508745831706 13760787 5 18341607105926191191 14251764 18 18202848764887634377 14341114 176 18334299764232050811 14528608 73 18272368702150309445 14790565 3 18272093768926047769 15183329 4 17846503625123476021 15196674 1 18411979199703871542 15342168 16 17750521852699066820 15348495 7 17531252798158988393 17844677 252 18114466669450120957 19489759 90 16153428320874419453 20281389 69 18408602557157052757 20612939 158 18334581235483474012 21033648 29 17313375708893112997 21236236 1 18200876159038540513 21267235 1 18340211799948381154 21792934 111 18341601582192359361 23081809 10 18131628976750022847 23402539 116 18059847368530788511 23522609 53 17845113864397384561 23559900 14 18342168999164488626 29717793 49 17917994949715240694 300161 21 18342170094027766359 3004659 81 18411699859979625498 335352 9 18411136927496561822 34797466 226 16271931561811773232 34934 24 18341888645153318294 350125 39 18410854322415554476 3545911 37 18334014982072655870 397830 11 17096666455341641601 4073 2 17822297923877795106 4340502 62 17385443219593971555 474 4 18113621235571783388 5104073 3 18336540620448454866 5283173 99 17823129039179186117 542803 24 17703791418511880353 54446538 1 18412544271650335280 59755656 215 18271247106028077262 59755656 520 17385722495669252627 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.76 15.72 2.05 0.9 5.71 0.17 0.1 3.82 0.1 -2.49 0.14 0.44 0.19 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 965.632 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 5 9 6 8 3 10 4 7 12 1 11 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.37 11 0.62 12 -0.11 13 -0.15 14 -0.15 15 0.06 16 0.09 17 0.09 18 -0.15 19 0.18 2 -0.28 20 -0.15 21 0.63 22 -0.15 23 -0.01 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.65 5 -0.57 6 -0.11 7 -0.51 8 0.03 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 4 5 21 anion 5 2 17 20 22 23 rings 5 6 7 8 10 11 rings 6 9 13 14 16 18 19 rings 23 0 0 0 1 1 0 0 1 1