123879 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 41 42 43 44 45 46 47 48 49 50 16 9 8 8 8 8 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 3 4 8 23 29 24 50 24 11 16 17 9 37 10 13 30 12 31 32 12 14 15 14 33 34 35 36 16 18 19 20 38 39 21 40 22 41 24 42 43 22 44 45 25 26 27 46 28 47 29 48 29 49 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 9 8 10 13 30 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 41 42 43 44 45 46 47 48 49 50 3.1758 6.5161 3.4407 3.3652 -4.8801 -4.4122 -2.7349 1.6118 1.2105 0.0403 -1.4335 -1.2675 0.8543 -0.3814 -2.5298 -3.43 -3.3023 -2.9989 -4.7763 -3.8748 -4.3431 -5.2163 4.1805 -4.4121 4.5321 4.5969 5.3251 5.39 5.754 2.0343 0.219 -0.0217 0.6569 1.7042 -0.7385 -0.0998 1.0127 -4.0738 -2.5222 -2.3302 -5.4675 -3.0973 -4.6929 -4.7086 -6.2568 4.2017 4.3347 5.6072 5.726 -5.2169 1.6422 -2.6579 2.849 1.6291 -4.4536 -4.0052 -0.2122 1.0863 0.845 1.7827 -0.0404 1.2606 -0.6468 -1.0858 1.9092 0.9645 -1.4388 3.2091 1.2604 -2.3528 3.5174 2.5566 0.3483 -3.6622 -0.7172 0.4249 -1.7383 -0.5962 -1.6778 1.098 2.7916 1.86 -0.8256 -1.2833 -2.0446 -1.2418 0.7087 -1.1788 -1.9594 3.9691 0.5199 -2.5865 -1.8403 4.5185 2.8173 -0.7874 1.2614 -2.5815 -0.5485 -5.3103 -1.0835 1.1225 -0.3235 -2.5214 0.7787 -1.396 -0.251 -0.7376 0.6764 1.0456 0.1239 0.5495 0.8555 0.0445 0.435 -0.0698 -0.7708 0.713 -0.3123 0.3136 0.4752 -0.0298 -0.4195 -0.2222 -1.2298 0.8981 -0.7061 1.422 0.6197 1.3477 0.6553 2.1386 1.9211 0.5829 0.4349 -1.0034 -1.4803 -1.5047 -1.3389 1.1071 -0.7002 1.0499 0.8328 0.6879 -0.206 -2.2615 1.5381 -1.3296 2.4536 0.4397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E3E700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.8451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.072 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411138077788362536 10595046 47 18263929998084675500 10622 236 18334571395007037030 11136131 41 17259919420989460337 11227688 84 17978499056243215231 11405975 8 18409452474954892936 11763715 3 18046647838935294181 11796584 16 18342739568685408818 11809386 21 18408599275485787587 11991303 11 18260268521854340829 12107183 9 18263925428328954888 12236239 1 18261114019825124856 12616971 3 17894916204648017772 12788726 201 18192156116390247787 13073987 5 18410007784472328328 13583140 156 17417801860064024656 14118638 360 18261957478577006276 14347332 77 18339361980412783383 14790565 3 17909269075071351897 14866123 147 18411983559960743179 15042514 8 18412546548578990673 15131766 46 16373009704803638149 15183329 4 18263650567422830908 15250474 111 18408038511596788734 15927050 60 18269550543166308415 17492 89 18339645641553987646 17818456 19 18338240349798683804 19301679 30 18267032824520826299 19958102 18 18195522602167314277 20626108 58 18408599280207593920 21703447 108 18125438872019678768 21781051 124 18335154076878798137 23559900 14 18130792218489917284 23572383 38 17917713440173187022 3004659 81 18338243648755235660 3610482 184 17969808369558026494 4073 2 18341890767252382170 44062 13 18412547600023071375 5104073 3 18201721785957758800 513202 73 18336554919106804491 559249 180 18337952264370873881 57724786 102 16661230095188197124 6058803 2 18262534678831989572 633830 44 17240493519552142640 70251023 43 17976543033624918681 7164475 11 18339084911834985756 7970288 3 17980475986386222647 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.94 15 4.72 1.29 12.06 4.01 0.39 6.46 -0.61 -9.12 -0.01 1.54 -0.04 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.376 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 70 10 69 48 15 33 29 44 34 53 64 57 62 11 43 38 23 60 22 45 54 25 52 4 72 5 49 61 71 51 68 19 50 55 56 18 20 21 3 59 36 28 47 42 58 40 8 65 32 30 27 17 9 31 41 1 13 24 66 6 46 7 35 37 14 39 67 16 12 26 63 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 1.45 10 0.18 11 -0.33 12 -0.18 14 0.18 16 -0.15 17 0.26 18 -0.15 19 -0.15 2 -0.19 20 0.06 21 -0.15 22 -0.15 23 -0.01 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.65 37 0.42 4 -0.65 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.5 6 -0.57 7 0.05 8 -0.91 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 3 5 6 24 anion 5 7 11 12 15 16 rings 6 15 16 18 19 21 22 rings 6 23 25 26 27 28 29 rings 6 9 10 11 12 13 14 rings 29 1 1 0 0 0 0 0 1 1