70698648 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 35 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 14 5 6 10 7 8 10 11 7 11 8 12 9 13 16 17 21 22 14 23 15 24 15 25 18 26 19 27 20 28 20 29 30 1 1 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 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 29 30 -5.9778 -1.0178 0.1028 -0.1259 0.3447 -1.8993 0.8929 -1.302 2.3553 -1.2497 0.8684 -3.2845 -2.1385 -4.0965 -3.5272 3.1317 2.9587 4.5115 4.3384 5.1147 -2.2383 1.9085 -3.7366 -1.7145 -4.1534 2.6761 2.3658 5.1158 4.8084 6.189 -0.5352 1.3325 -1.2299 3.3562 1.1404 0.2427 -0.1938 -1.0339 -0.4117 2.6767 2.4094 0.4071 -2.152 -0.7247 -1.9983 0.1422 -1.1701 -0.0623 -1.3746 -0.8207 3.1148 2.696 1.3934 -3.1522 -2.886 0.7287 -1.6047 0.3674 -1.9645 -0.9802 -0.07 0.068 -0.054 0.2311 0.0712 0.0014 -0.0077 -0.0533 -0.0246 0.1511 0.1926 -0.0019 -0.1127 -0.0622 -0.1172 -1.0425 0.9785 -1.0573 0.9638 -0.0541 0.1572 0.251 0.0415 -0.1566 -0.1644 -1.8362 1.7792 -1.8508 1.7453 -0.0656 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436C69800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.4206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.648 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18053920907085480626 10493431 412 17983869878254490289 10616163 171 18339081476114655198 10906281 52 18340226123611344887 1100329 8 18338799026407020531 11045515 52 18040152911542775604 11265709 11 18411138039096356777 11578080 2 17823110433359871716 11680986 33 18123469638130251497 12236239 1 17967816012129802822 12553582 1 18411130351046985007 12788726 201 18335987467388840202 12841375 25 18411419531289892277 13009979 54 17826774972734682314 13140716 1 18341332305254669203 138480 1 15096488292308135849 13862211 1 18412259537010043015 14115302 16 17967822690149937590 14347329 18 16807543151573725157 14347332 77 18194968444312952782 14790565 3 18267316335027120657 15042514 8 18267021648302979584 15099037 51 18411136948733852415 15196674 1 18339643468347930583 15375462 189 18259705601016274146 15475509 8 17914643621099282381 15536298 74 18199749317842477537 15848700 24 18273210919530496423 15927050 60 17620196867796151518 16087824 20 18266179436278771069 16752209 62 18264197037238057960 16945 1 18340769238931026601 17492 89 18120370965366644346 17804303 29 18342738537587166291 18222031 100 18201716284210179559 19141452 34 17703788154368904119 200 152 18040715853275143594 20028762 73 17987797553043546903 20510252 161 18199467662783024312 20642791 105 18044642110244950820 20832881 197 18334574659756681827 21029758 11 18412262861087655889 21029758 27 18335426781046720173 21250096 35 18409445903491185266 21267235 1 18409738356393897931 21285901 2 18059023782465511559 21792934 111 18339066125563734809 221490 88 18047759479297259299 22182313 1 18265026163753923973 2297311 6 18342185431904795254 23352939 185 18201728383244075896 23366157 5 17972313194480239565 23402539 116 18272081678461091351 23557571 272 18059020480047013068 23558518 356 17903081031766631802 23559900 14 18340763861663607720 23845131 108 17336194758283917953 2748010 2 18268418212943837253 3004659 81 18113899351620564966 3091708 16 9136649723746261576 314173 41 18338241560451414455 314173 85 18272940422448100059 3178227 256 18335434478329930139 335352 9 18411418428216332263 3411729 13 17914605297132935688 34934 24 18197214961121106820 350125 39 18408606942703939853 352729 6 17690268322996073105 465052 167 18339931505966507119 474 4 17314244413737716476 5104073 3 18198911495131791459 59755656 215 18339083679285497270 68521 5 18410576154157674844 7164475 11 18263081020647140390 7364860 26 17983015840691287409 7495541 125 18189059853513847507 81228 2 18269854024621091840 8863177 126 17898302851408325395 9709674 26 18127413346063969910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.59 10.29 2.67 0.83 1.49 2.28 0.03 -5.69 0.64 0.77 -0.35 -0.75 -0.12 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.443 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.11 10 0.04 11 0.08 12 -0.15 13 -0.15 14 0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 4 -0.57 5 -0.24 6 -0.02 7 0.45 8 0.18 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 3 acceptor 3 2 4 10 cation 5 2 4 5 10 11 rings 6 2 3 5 6 7 8 rings 6 6 8 12 13 14 15 rings 6 9 16 17 18 19 20 rings 20 0 0 0 0 0 0 0 1 1