62184945 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 21 21 21 12 20 10 7 10 23 8 11 26 8 18 9 10 17 13 14 9 22 19 24 25 15 16 15 27 16 28 29 30 18 31 32 33 34 35 21 36 37 38 39 40 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 39 40 5.7285 -0.6741 0.3734 -5.568 -4.543 -2.0427 1.7204 -4.4063 -3.1913 -0.7127 -5.5219 4.4141 2.117 2.6707 3.4639 4.0176 -2.1427 -3.4045 -6.9187 6.6853 7.935 -3.0985 0.1846 -5.1077 -4.9076 -6.4498 1.4434 2.3749 3.7684 4.7211 -1.2937 -3.5379 -6.8894 -7.5734 -7.3708 6.3137 6.9286 8.3508 7.7051 8.6962 0.7971 1.2964 -0.6326 0.389 -1.7502 -0.5135 -0.2733 -0.4066 0.2542 0.1436 1.8129 0.446 0.9986 -1.1857 1.3584 -0.826 -1.8987 -2.4631 2.3712 -0.2471 0.3293 1.3326 -1.5626 2.24 2.1419 -0.1072 1.7599 -2.1784 2.3504 -1.5559 -2.5535 -3.5385 3.4637 2.0915 1.9916 -1.0345 -0.6787 1.1256 0.7773 -0.4437 -0.279 0.7465 -0.0968 -0.169 0.0523 0.2336 -0.1428 -0.0087 0.076 0.3299 -0.2436 -0.2345 0.27 -0.6013 0.2241 -0.6473 0.3007 0.2058 -0.4367 -0.105 0.5256 0.0201 -0.4597 0.6773 -1.09 -0.2285 0.637 -0.9315 0.5469 -1.0367 0.4582 0.2613 -0.4954 0.3958 -1.3593 0.5627 -1.0821 -0.1007 1.4981 0.6642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B4DDF100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.6364 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 10366900 7 14549020978803134318 10411042 1 17976261554807843515 10835480 77 18272366503486347864 11315181 36 17704076217492624176 11719270 70 18202281386649565814 11796584 16 18410576193371861610 12091667 2 18334296491567360579 12236239 1 18040435525239206790 125118 31 18408885170606513160 12616971 3 16805329924154494894 12788726 201 17987798493276621329 13533116 47 17023172805034486640 13964095 4 18409168800791110556 14251752 14 18334857208027005104 14729087 3 18411697668897769808 15048467 5 18334013865724082941 15183329 4 18341328908009618313 15778101 99 18407761430872255633 16079462 125 18202273719304338576 17093844 174 18410572907410052905 17844677 252 18263654016270636521 19489759 90 18260547852661286059 200 152 17704077308477821946 20621476 66 18335707109578704581 20645477 56 18334294254348250797 20681677 155 18259704501900317787 21150785 3 15554440795299259389 21267235 1 18340496671806483506 21279426 13 18340775836201617447 21315763 129 18338517555128924725 21709351 56 18338793519620325572 21756936 100 17385443211795139137 220451 1 16950279620423958938 23081809 10 17749393715072122982 23402539 116 18335700576643063198 23536379 177 18186801392100066314 23559900 14 18271803540367943152 26918003 58 18343023319688857226 293599 30 18335984173813652833 300161 21 18412262822174539318 3004659 81 18335138717827638928 335352 9 18410573993762835885 34934 24 18409727348503501059 3545911 37 18412266142173469291 4073 2 18041565844630786082 4214541 1 18410857685285211507 5104073 3 18339645636894978819 5283173 99 18411418397677138529 542803 24 16877943862586356246 559249 180 18409447003018728363 59755656 215 18341054034539910622 59755656 520 16443066105710156993 6327066 14 18188483555308680813 67856867 119 18264210378071526908 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 18.95 2.06 0.71 11.59 0.25 0.01 -7.45 0.9 -3.96 0.01 0.19 -0.01 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.331 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 26 28 27 16 18 29 7 8 22 35 10 30 38 31 34 15 17 32 1 25 13 14 9 6 37 5 12 23 36 19 11 33 4 20 3 24 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.54 11 0.37 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 2 -0.57 20 0.28 22 0.15 23 0.37 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 4 -0.87 5 -0.62 6 0.09 7 0.12 8 0.41 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 6 5 6 8 9 17 18 rings 6 7 12 13 14 15 16 rings 21 0 0 0 0 0 0 0 1 4