37825 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 17 8 7 7 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 2 2 3 3 3 4 4 5 5 5 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 19 5 30 6 8 9 6 12 6 7 11 8 13 14 10 22 23 12 24 25 15 16 26 27 17 28 18 29 19 31 20 32 18 33 34 21 21 35 36 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 5 2 6 7 11 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 3.4218 -0.113 -1.833 -0.3932 -0.0033 -0.7596 -0.8831 -1.9375 -2.7219 -1.9608 1.4379 -1.2894 -0.7603 -2.8797 1.7332 2.4711 -1.7119 -2.761 3.0581 3.796 4.0895 -3.6208 -3.0301 -2.6413 -1.1881 -0.6961 -2.0455 0.0473 -3.699 -0.9905 0.9356 2.2767 -1.6433 -3.4918 4.5993 5.1266 -0.1071 0.0279 -0.8076 -2.3886 0.0673 -1.1933 1.161 0.5712 -1.7595 -3.0835 0.1169 -3.4475 2.5351 1.3658 -0.0029 0.2817 3.3339 2.7549 0.0417 0.3264 0.2063 -1.885 -1.4358 -3.8831 -2.9929 -4.3575 -3.6682 2.9824 0.9368 0.3569 -0.1327 0.3827 4.416 3.3968 0.4558 0.243 2.9061 -2.4525 0.2414 -0.8707 -1.0339 -0.5456 -0.4463 0.286 0.8604 0.9686 -0.5621 -0.3607 -0.5667 0.9126 0.7968 -1.4861 0.0677 0.8007 1.2306 -1.0524 0.306 0.2465 1.8606 1.2808 1.7433 -0.2203 -1.1232 -1.1354 1.4795 -2.7116 1.5245 -2.5498 -0.0061 1.2859 -1.7719 0.6295 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000093C100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.4211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17839778913239990248 10369192 42 16196498618334638152 1100329 8 16179879654086858212 11112241 14 17056924457643916066 11582403 64 17340931561628608924 11725454 13 17631436874508775108 12173636 292 18339360769020938084 12539773 59 17680110136751621203 12553582 1 18121225547461661114 12716301 132 18343025471356540434 12788726 201 18188783871262186579 12824470 246 17459745019864394267 13004483 165 18266165322166403955 13140716 1 18123771995533263587 13294875 104 17480574954383462340 13538477 17 18259987084867768820 13583140 156 17917129673067176514 13681431 1 17548118391648245047 14178342 30 18336814352142286970 14817 1 13456152492796620150 15230672 131 18048614633974348814 15295992 7 17703224010456278696 15375462 189 17751647790633166067 16110190 28 17828468186530230002 16752209 62 18409444808480253247 16945 1 18411426123922020181 18219364 16 16702302364817251176 18981168 100 16558177345698788568 19049666 15 17916883317547512358 20510252 161 18271257057414157985 20600515 1 17983882213331271139 21421861 104 16682041968805990971 21524375 3 17984979289343474629 21650355 55 18338516472786558131 21731228 192 18194954141469963704 22112679 90 18048904049278906799 23402539 116 18343864442163698239 23419403 2 11158293351446130148 23493267 7 18270689675471127536 23559900 14 18198080113726836278 23598294 1 18336280019012340716 27216 239 17415811778261594000 2748010 2 18051164460940208319 34934 24 17763479695636982701 350125 39 18050864225213805207 35225 105 18341320124315955082 392239 28 17829046864294712216 394222 165 16811854409143381045 427121 178 17983600523537864545 495365 180 17473260973287912077 5845 1 11923986969380708109 58807428 26 18120386362765631377 6049 1 17632302328062784712 7097593 13 18042115476000969954 7364860 26 17403465065856091781 77492 1 17676783044872944732 81228 2 18341884242595373839 84936 182 17480307764373422873 90316 7 18267875054225985899 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 418.21 5.75 3.54 1.85 5.58 0.98 -0.52 -1.1 -2.43 -4.84 -0.25 1.78 0.1 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 922.418 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 7 11 2 10 6 12 8 4 5 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 11 -0.14 12 0.25 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.68 20 -0.15 21 -0.15 28 0.15 29 0.15 3 -0.52 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.7 5 0.63 6 0.44 7 -0.14 8 0.1 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 3 3 4 6 cation 5 3 5 6 7 8 rings 6 11 15 16 19 20 21 rings 6 3 4 6 9 10 12 rings 6 7 8 13 14 17 18 rings 21 1 0 1 0 0 0 0 1 1