54712588 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 16 9 9 9 8 8 7 7 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 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 18 20 21 22 16 18 19 19 19 20 31 21 13 16 17 21 29 10 13 14 11 23 24 12 25 26 13 27 28 15 19 16 17 18 20 22 22 30 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 1.0767 0.1606 -1.7127 -1.7237 4.129 3.9204 -1.5649 1.9365 -2.4806 -3.8228 -4.7271 -4.0279 -2.5838 -1.2306 -0.1098 -0.3563 1.2982 2.0582 -1.1311 3.476 3.3198 4.0958 -3.9169 -4.0548 -4.8096 -5.7422 -4.2978 -4.2441 1.4309 5.1776 5.0858 -2.6158 2.4788 2.6226 2.6302 -2.4191 2.3398 -2.2967 1.1642 -0.0387 0.6128 -0.5533 -1.8396 -1.4221 0.5508 -0.3117 -1.6875 -0.0704 -1.2224 2.0417 -1.2109 1.2666 -0.0193 1.4518 0.9394 -0.5621 -0.463 -2.0916 -2.682 2.0275 0.0596 -2.2429 -0.0168 -0.024 -1.1185 1.0502 0.0184 0.0408 -0.0479 0.0136 -0.0312 -0.0721 0.3548 -0.1059 -0.0452 -0.0242 -0.0152 -0.0269 0.0003 0.0021 -0.0291 0.0176 0.0288 0.0304 0.6222 -1.091 1.4507 -0.0441 -1.1365 0.5563 0.0214 0.0425 0.0296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342D90C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.4689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18409448106729994758 10608611 8 18409726231911841182 10616163 171 18412829070636535246 10967382 1 18338797939273697326 1100329 8 17328300243168025067 11112241 14 16340031055686985376 11132069 177 18412538842563668899 11578080 2 16807844335375135238 12035759 4 17970937632704213716 12403259 226 18337668603693496966 12403260 363 18338791226456234474 13027679 85 18270118058352986617 13132413 78 18340207513528549125 13140716 1 18410294752164143194 138480 1 14951809046245796605 14178342 30 18124022434902278682 14223421 5 18337390435451318102 14787075 74 18190741027856038299 14790565 3 18339090396693254713 15042514 8 17760924044621479626 15196674 1 18410855481940790275 15442244 35 18338797789382527642 15536298 74 18341613741376408670 16945 1 18338795594095128582 17492 89 18410291380857791978 1813 80 17385443245537634181 19591789 44 18411136913651433811 20510252 161 18413106143303097923 20715895 44 18044360640085518957 20739085 24 18191612837687469401 21029758 11 18341325708464522527 21267235 1 18410865368665732106 21421861 104 18115022974894138979 21501502 16 18339367366264504960 21792934 111 18339633474133035185 221490 88 18409453561771379930 2334 1 18194964273261131703 23402539 116 18342167882193813007 23463225 33 18409730685550457422 23558518 356 18262808362673980920 23559900 14 18340762646657458682 238 59 16454852595435023493 2748010 2 18267022941077754959 2871803 45 18335698321431889319 335352 9 18266740181995344583 34934 24 18268425913593345686 350125 39 18410576167606877656 4409770 3 16887779814899692598 474 4 17604435235921586164 5104073 3 18410293618429615907 537710 114 18337396057637530493 7097593 13 17609764310651538018 7364860 26 18413108368734746230 9709674 26 18340210695688534286 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.08 7.95 3.17 0.67 0.36 0.78 -0.01 -1.17 0.3 0.57 -0.05 -0.17 0.16 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.072 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.2 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.14 12 0.14 13 0.17 14 -0.14 16 0.3 17 0.06 18 -0.01 19 1.16 2 -0.34 20 0.12 21 0.62 22 -0.14 29 0.37 3 -0.34 30 0.15 31 0.45 4 -0.34 5 -0.53 6 -0.57 7 -0.57 8 -0.49 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 15 16 17 18 rings 5 9 10 11 12 13 rings 6 7 9 13 14 15 16 rings 6 8 17 18 20 21 22 rings 22 0 0 0 0 0 0 0 1 44