18590480 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 35 16 8 8 7 7 7 6 6 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 14 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 25 25 26 18 23 26 13 22 11 13 27 9 12 10 22 30 9 10 14 13 15 12 16 17 18 28 19 29 20 31 21 32 19 33 21 34 35 23 24 25 36 26 37 38 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 -4.105 0.6524 0.1297 -3.1655 2.2288 0.9676 -1.3622 -1.228 0.2404 -1.9762 3.0056 2.3623 0.8534 -1.8621 -3.3586 4.3972 3.1375 -3.2444 -3.9927 5.1588 4.5298 -1.9599 -1.0228 -1.2942 -0.1113 1.0192 2.6973 -1.2774 -4.0185 -0.3527 4.894 2.6611 -5.0707 6.2417 5.1234 -2.2909 -0.0904 2.0429 4.4098 -3.0573 2.648 -2.4432 2.1171 0.7829 -0.9757 1.4484 1.4238 0.2716 1.4401 0.7703 2.1339 2.6819 0.3283 1.4306 0.0805 2.7387 1.5619 0.7398 0.0646 -2.2507 -3.379 -4.7294 -5.5101 -4.7269 2.5872 3.5992 -0.5249 -0.9574 1.9521 -0.4488 1.5905 0.7262 -0.474 -5.1445 -6.5912 -5.0551 0.6156 -0.3003 -2.1352 0.127 -1.352 0.7661 -0.0233 0.0909 -0.0977 0.1205 -0.4088 0.6317 -1.2942 0.2389 0.2985 -0.5235 1.5693 0.4167 0.4465 0.4171 1.4624 -0.0153 -0.1505 -0.1772 -0.3222 -0.401 -2.121 0.2222 0.3347 -0.1444 -1.337 2.3909 0.584 0.3357 2.1954 -0.097 -0.3664 -0.5129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011BAB1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17907579130712527665 10940486 97 18262806297454569204 1100329 8 17906169912549311571 11513181 2 18202559558216476478 12156800 1 11360318511170443511 12422481 6 17900248711525603680 12553582 1 17619070967879142427 12788726 201 18047768266509936584 13140716 1 18193841676737618785 13540713 4 17756159886824777673 138480 1 17475235695632983330 14363568 33 17690856557232360987 14844126 61 18265326399120851786 15064986 96 17975978665831331609 15230672 131 18338803300538160262 15439362 3 17905888081042751585 15927050 60 18198905816868475455 167882 2 17979073778463747257 18785283 64 17905613194482030721 19930381 70 17474107601135067498 20028762 73 18129101290055418951 20600515 1 17697053787514091129 20775438 99 16183219914915890191 21049683 271 17327483332083059077 21133410 32 14930412151344036690 21634736 98 17611746000377385938 22182313 1 17320981928297219685 229767 44 18265313055217112994 23559900 14 17617377278123492625 23598288 3 17973177402272076723 23728640 28 18410293661400179459 249999 5 17980485551446598497 3027735 51 18343009017611636327 4017518 198 18341610357343509438 463206 1 17181935978520033690 5171179 24 17111557897104898509 5265222 85 18339654373628695372 532947 4 17979353062648064039 5385378 56 18053109415442724233 602551 16 18341891948336616536 7064713 232 18339068312055568328 9981440 41 18410857616729337289 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.18 8.05 7.23 1.16 8.72 6.91 -0.19 -3.62 2.31 -9.81 -0.98 -0.36 -1.15 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1122.71 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 13 8 23 22 20 16 18 6 12 7 9 17 5 19 15 10 14 4 3 21 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.11 10 0.12 11 0.12 12 0.18 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.11 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.71 23 -0.05 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.63 7 -0.55 8 0.09 9 0.36 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 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 2 23 24 25 26 rings 6 11 12 16 17 20 21 rings 6 5 6 9 11 12 13 rings 6 8 10 14 15 18 19 rings 26 0 0 0 0 0 0 0 1 8