644213 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 2 3 4 5 5 5 6 7 7 7 8 8 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 12 9 6 6 9 10 21 11 8 9 12 11 20 15 16 13 14 14 22 23 17 24 18 25 19 26 19 27 28 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 2 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 -0.841 0.8672 -4.947 -3.0876 1.2501 -3.7187 -0.9707 -1.6554 0.4553 2.6478 -3.0208 -1.6512 -3.7014 -3.0165 3.3843 3.2452 4.7604 4.6213 5.3789 -1.1107 0.7777 -4.7648 -3.5613 2.9811 2.6642 5.3516 5.1031 6.4504 -3.3811 -1.5347 1.8004 2.7682 0.1221 1.76 -0.7384 0.4654 -0.7654 0.3337 0.5352 -1.8722 -0.5985 -1.8023 -0.3989 1.2691 -0.1898 1.4785 0.7489 1.3379 0.695 -0.5814 -2.677 -1.1415 1.8427 -0.7573 2.2094 0.9118 0.5342 -1.3122 0.0608 -0.5914 0.3045 -0.1918 -0.1293 -0.2962 -0.4314 0.2132 -0.0196 0.3145 0.4241 0.5912 -0.7018 1.0402 -0.7923 0.9498 0.0334 -0.6509 1.0012 0.649 0.9377 -1.3738 1.757 -1.5053 1.5926 -0.037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D47500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.9035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338784707275881762 10411042 1 17760371393635942587 10608611 8 18341895198940888206 10646746 165 18410576184607353340 11595378 159 17385999533780858300 12107183 9 17972304132594747570 12173636 292 18408036312499466063 12236239 1 16877942775706552534 12390115 104 18341065038040472545 12403259 415 18272940439801919160 12500047 106 18410293627278064366 12507560 40 18342176713152572742 12596602 18 16588032350014248168 12788726 201 17100051945779962418 13402501 40 18343300362038298601 13544592 145 18341624672516667766 13675066 3 18200877391582806154 14508225 48 17981312710692694103 15042514 8 18046354290869136195 15375358 24 18272370893053148230 17844677 252 18335990882299569584 18186145 218 17418099853542822134 18915476 22 17489039157950158047 200 152 15410900656305088290 20510252 161 18413110584673899955 20645477 56 18410578387545716065 20645477 70 17131564885914505190 21033648 29 18059847411470022664 21065198 57 18338797922621251474 21065199 12 18340206414106748018 21065201 7 18409167749041178866 21279426 13 18268999683255370134 212916 134 18336815433861823538 21650355 55 17974008646074697667 23402539 116 18267579286015339311 23493267 7 18411132554586546578 23557571 272 18339935895005839198 23559900 14 18341618066967749174 4028521 119 18273494554807490416 4214541 1 18410293631546417632 495365 180 17703779302699568074 5104073 3 18336267859881123658 633830 44 18271800185998303134 90127 26 18337678615441703208 90316 7 17385996265315950045 9981440 41 18260548888371046659 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 365.31 10.61 2.69 0.93 7.64 0.66 0.01 -5.75 -0.67 -3.44 -0.2 0.61 0.07 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 781.164 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.18 10 0.12 11 0.13 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.15 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.52 4 -0.52 5 -0.55 6 0.91 7 0.09 8 -0.15 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 6 10 15 16 17 18 19 rings 6 7 8 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 2