3086516 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 8 8 7 7 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 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 17 19 19 19 20 21 21 21 14 19 7 20 8 15 16 14 15 15 17 18 20 18 9 13 10 22 23 11 24 25 12 26 27 13 28 29 14 17 30 18 31 32 33 21 34 35 36 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 31 32 33 34 35 36 3.7367 -5.1191 0.4971 1.449 -0.9273 -3.7523 -3.8155 1.7457 1.8197 3.2175 4.2959 4.2553 2.8596 2.5914 0.3504 -0.7691 -1.6215 -3.0658 3.483 -4.9916 -6.2391 1.1247 1.5062 3.4004 3.2692 4.1482 5.2853 4.8588 4.7214 -0.949 2.9504 2.9551 4.4524 -6.8308 -6.0286 -6.8401 -1.9847 -0.8128 0.3198 -1.8753 -1.4006 0.9617 -1.3252 0.9528 2.4604 2.9985 2.2272 0.7386 0.1926 -1.2686 -1.0665 0.8526 -0.2226 -0.2181 -3.3855 0.5401 1.3155 2.869 2.8381 2.9207 4.0631 2.3544 2.635 0.1952 0.5843 1.9192 -3.6897 -3.7048 -3.8939 1.0826 2.3892 1.0879 -0.0226 0.0137 -0.0127 -0.0151 -0.0068 0.0131 0.0053 -0.0139 -0.0334 -0.3562 0.3956 0.0435 0.0008 -0.0103 -0.0105 -0.0043 -0.0024 0.0059 -0.0334 0.0175 0.0264 -0.7768 0.9481 -1.4356 -0.1014 1.4757 0.1595 0.7796 -0.9374 0.0023 -0.9412 0.872 -0.0402 0.9166 0.0286 -0.859 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F18B400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.1275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18050286964878305158 10595046 47 18342454889868674333 10693767 8 18130795517119948542 10967382 1 18410574020139034404 11405975 8 18410859837364708907 11471102 20 18410572877086864078 11578080 2 13697027074992264828 12107183 9 17909837535462532993 12236239 1 17846498145077580557 12293681 160 17700429241146968392 12403259 226 18190174590331118148 12403259 415 17968091980905699477 12644460 14 18334858320613231434 12730499 353 18337120062965210626 12788726 201 17346328063713967321 13009979 54 17701830877726730594 13140716 1 18194111052976254752 13167372 99 18200317598721115313 13167823 11 18342173384595551767 13675066 3 18040441001364603321 13785724 45 17766849329203908423 138480 1 18266459815631989710 13878862 14 18265028298779880069 13955234 65 18411700993587339018 14341114 176 18409736132180840537 14528608 73 18341612663408104997 14790565 3 17976264861088590780 15196674 1 18411136939996088099 15250474 111 18200860881629197143 15442244 35 18268433438486818160 15475509 35 16660916682538676986 15536298 74 18413389834430211486 17492 89 18411420622460096443 17844677 252 18339651049139248929 18186145 218 17748823003996863439 19784866 9 18340766039528680984 20157964 124 18411133641540274253 20612939 158 18411420583751922197 20645477 70 18412826858754901110 20832881 197 18043815285980035059 21033648 29 17313096420392463677 21065198 57 18409168801313395435 21120745 212 16237837570245394603 21267235 1 18340212869047234094 21421861 104 18114167602376725322 21452121 103 18409442596550847528 21478907 32 17761493586890634298 221490 88 18335991929738911411 22182313 1 17823120277007753941 22289505 5 18411417285016864892 23402655 69 18272368694024598517 23559900 14 18411980234848953850 245318 6 16955642122794932469 29717793 49 17916864621781388583 3071541 37 18336270123834971828 335352 9 18410856581953364020 33824 294 18409729595150756856 3421961 26 18339077082505328442 34934 24 18271520996165772172 350125 39 18410013191514757804 3545911 37 18409731785468280009 4073 2 18114187483886242635 4214541 1 18410575076848552353 42630746 31 18413106182247927708 474 4 18336547230286883288 5104073 3 18335424565123203675 543358 83 18412831274049508736 59755656 215 18410015438072667788 633830 44 18334006195012861763 6443956 14 18265337209674919518 67856867 119 18341887510970566618 7364860 26 18411982464537983710 77188 2 18122626055567662286 77779 3 18410575093896663179 8272917 22 18411984663186660590 9709674 26 18335425694288593419 9841814 1 18115018602933871122 9981440 41 17978224186397750144 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 395.53 11.49 3.08 0.6 16.53 0.55 0 -2.75 0.29 -4.93 -0.1 -0.09 -0.07 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.511 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 12 0.14 13 -0.12 14 0.59 15 0.31 16 -0.3 17 0.23 18 0.52 19 0.28 2 -0.02 20 0.3 21 0.18 3 0.33 30 0.15 4 -0.58 5 -0.57 6 -0.57 7 -0.41 8 -0.17 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 3 6 7 18 cation 4 3 4 5 15 cation 5 2 6 7 18 20 rings 5 3 5 15 16 17 rings 6 3 4 8 13 14 15 rings 6 8 9 10 11 12 13 rings 21 0 0 0 0 0 0 0 1 1