65434953 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 9 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 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 14 14 14 16 17 18 18 19 19 20 21 21 21 17 16 21 15 9 15 30 6 31 32 7 11 22 8 10 9 23 12 13 24 25 26 27 13 28 29 15 16 17 18 19 20 33 20 34 35 36 37 38 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 6 5 7 11 22 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 -2.9302 -1.8733 -1.0876 0.045 4.806 4.8246 3.7507 2.4107 1.4061 4.0862 4.7518 1.7416 3.0815 -2.3729 -1.0948 -2.7203 -3.2535 -3.9484 -4.4815 -4.8288 -2.3129 5.8053 2.141 5.125 4.7701 5.6074 3.8395 1.0226 3.344 -0.108 4.9909 5.5669 -4.2871 -5.1667 -5.7852 -1.5177 -3.2078 -2.4445 2.3304 -1.7506 1.9006 0.2052 -0.8725 -0.8567 0.0031 -0.296 0.5083 1.1065 -2.3123 1.6117 1.9106 0.3145 0.8858 -0.9845 1.0811 -1.5171 0.5485 -0.7506 -3.0661 -0.466 -1.1523 1.3536 -2.3481 -2.8917 -2.8196 2.2806 2.7695 -0.6165 0.0673 -1.4574 -2.5167 1.1453 -1.1642 -3.5305 -3.0464 -3.6857 1.1406 -1.1011 -1.1019 0.0593 2.1515 0.677 0.1015 0.3478 -0.1904 -0.6833 0.181 -0.9752 -1.2218 0.0133 -0.3883 -0.3575 0.7767 0.0353 1.1695 0.7989 -1.4329 0.3764 0.9617 -0.8851 -0.9143 0.5465 0.5147 -1.4261 -1.8328 0.6407 2.501 2.4955 -0.2138 1.7642 1.1056 -2.0255 -2.0643 -0.5393 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E675490000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.926 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18198913684673834887 11578080 2 18191841600404826389 12107183 9 18049168761051476784 12236239 1 18334863844299993305 12553582 1 17968369057857114722 12633257 1 17632027441449816297 13167823 11 18408606967740033394 13533116 47 18261117421396590169 13551218 46 18410578353423919747 13583140 156 17203030920973699090 13675066 3 17632577106995667620 14420673 8 18053392002652505390 14739800 52 17916020347102279152 14849402 71 18266739281097672184 15238133 3 17631744785025244864 15250474 111 18341044237403601558 15375358 24 15482672377071829026 15537594 2 18261683665716528086 17780758 139 18270953532402131328 17818456 19 18271250391762175256 1813 80 17676214541627036854 19050596 39 18411983580638760488 19377110 9 18336540638139896568 19422 9 18335989734904874605 200 152 17748543753507315505 20281475 54 18339077193725760510 20554085 129 17631446753730148217 20645477 70 17095238146834758744 21065198 48 18409175419299056705 22646028 1 18408323297866326816 23175994 123 16226052227830566613 23366157 5 17909265033481369617 23503953 91 18343862221238208112 23559900 14 17489316299842904184 23596394 208 14707197804323012176 23598288 3 18335415747217961837 2838139 119 12749307284581855483 312423 11 18113911446069051060 351380 3 18186519878590261746 5104073 3 18335706052294180913 5281201 14 16443061716490944166 559249 180 18335134237833792771 573450 72 18342740727883402161 5924683 9 17417234546302817191 602551 16 17845937436960080806 633830 44 16877941641961943020 7064713 232 18202285779514353299 7970288 3 17821722806582984306 9981440 41 17326895578520125392 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.2 11.44 2.55 1.34 4.06 0.94 -0.2 3.62 -4.02 -0.18 0.86 0.31 0.18 -2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 10 39 26 23 14 29 20 32 33 37 25 19 9 21 40 31 36 18 24 5 22 43 17 6 45 28 13 42 7 35 34 30 11 2 38 12 8 44 15 4 41 1 16 27 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 16 0.08 17 0.19 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.36 32 0.36 33 0.15 34 0.15 35 0.15 4 -0.55 5 -0.99 6 0.41 7 -0.14 8 -0.15 9 0.12 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 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 14 16 17 18 19 20 rings 6 7 8 9 10 12 13 rings 21 1 0 1 0 0 0 0 1 2