4222770 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 8 8 8 8 7 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 3 -1 6 1 7 1 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 11 12 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 6 6 7 7 10 11 13 17 10 12 13 11 12 14 15 18 22 19 16 23 17 24 20 21 19 20 26 25 27 28 29 30 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 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 29 30 -2.5185 -0.3241 -4.1414 -5.1195 0.715 -1.4376 -4.0862 -0.3067 2.1127 -0.3865 1.9382 0.9658 -1.4762 3.4037 -1.6506 4.5252 -2.8149 3.0762 -2.7278 4.3607 5.8925 1.2253 3.534 -1.7053 -3.6366 2.9734 5.2214 6.6219 6.2074 5.9181 -3.2978 -3.2384 2.6399 0.6745 1.7176 -2.666 1.3863 -0.4608 -0.2409 0.942 1.1534 -1.0412 -1.2408 -0.7972 1.5259 0.0269 0.7536 1.9557 -0.6326 1.4061 -0.5663 -2.0843 -1.8778 2.614 -1.2292 3.0394 2.0696 0.1143 -0.7835 -1.4946 0.0004 -0.0003 0.0007 0 -0.0002 0.0002 0.0003 -0.0003 -0.0002 -0.0003 -0.0001 -0.0003 -0.0002 0 -0.0003 0.0001 -0.0002 -0.0001 -0.0001 -0.0001 0.0008 -0.0003 0.002 -0.0003 0 0.0004 0.0019 -0.4513 1.0263 -0.5799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00406F3200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.0492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198321027533862504 10411042 1 17834114521618869643 10493431 412 18411421683258340297 10608611 8 18268991050049234488 10616163 171 18339644546432616982 10967382 1 18338797805987084966 11405975 8 18408881871759724768 12173636 292 18339076089913968831 12236239 1 17822013095237987628 12403814 3 17603863394974632981 12500047 106 18412259558099588728 13140716 1 18339353163013418152 13380535 76 18343022172589684959 13544592 145 18271255906726900390 13760787 19 18260833726401724676 138480 1 17401768519372650947 14115302 16 18408893944812872316 14178342 30 18192977434765332928 14790565 3 18338805493990016768 14866123 147 18409166644876524427 15042514 8 18264212581453027339 15099037 51 18411139104369390124 15196674 1 18338797922494624832 15375358 24 18273216387319237348 15442244 35 18337389452447035168 16945 1 18410573959539902916 17492 89 18192995040053017938 17804303 29 18412266159823031756 19141452 34 18409166619301041684 19591789 44 18193839245248091205 200 152 17703785916474463196 20510252 161 18198627816098138859 20602899 9 15626221338245123847 20681677 155 18335419071822978410 21033648 29 18338221692128694161 21065198 57 18339922718610904624 21236236 1 18341331188816736831 21267235 1 18410019839907399402 21279426 13 18124598574536787604 21307412 95 17915202134610437862 21421861 104 17751068125510983090 21478907 32 18051410970572714543 21501502 16 18264208187442708732 21859007 373 17897982687034123500 221490 88 18265619973600475448 22182313 1 18198930083038448855 23402539 116 18272081682392146204 23419403 2 16987148560195741619 23557571 272 18199198450064427286 23558518 356 18044377360071091138 23559900 14 18343299284839816088 3004659 81 18261680269236257814 3084891 72 18271243824567073992 3091708 16 9124569368517833275 335352 9 18410573955709101246 34934 24 18408880733588129346 350125 39 18338240482973578009 3545911 37 18412827975883935908 4214541 1 18410574015617161828 474229 33 18410576189287390539 495365 180 17346303926198054528 5104073 3 18339077198543032904 532947 4 18198067967053615622 559249 180 18409443670656954042 59755656 215 18269561551093291238 6138700 20 18123192308061251686 633830 44 17167865313734490448 69090 78 18410008831980183177 7164475 11 18049161364922133294 7832392 63 18409444821549699840 8809292 202 18337111267267833666 9709674 26 18343588460149647750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.75 9.68 2.93 0.59 4.42 1.88 0 -2.93 0 -2.53 0 0.08 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 886.984 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.52 10 0.31 11 0.31 12 -0.15 13 0.13 14 -0.15 15 -0.15 16 -0.14 17 0.13 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.52 4 -0.52 5 -0.62 6 0.91 7 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 6 5 8 9 10 11 12 rings 6 8 10 13 15 17 19 rings 6 9 11 14 16 18 20 rings 21 0 0 0 0 0 0 0 1 1