31307 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 9 8 8 8 8 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 25 25 26 26 27 27 11 12 48 15 49 16 50 22 26 55 28 9 12 13 19 10 14 29 11 18 30 15 17 16 22 15 31 32 16 33 34 35 36 21 23 24 20 37 38 39 40 41 21 42 43 25 26 44 45 46 27 47 28 51 52 53 28 54 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 8 9 12 13 19 1 1 9 8 14 10 29 2 1 10 9 11 18 30 1 1 11 1 10 15 17 1 1 12 2 8 16 22 1 1 15 3 13 11 35 2 1 16 4 12 14 36 1 1 17 11 21 23 24 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -1.3375 2.9861 -0.2973 3.7761 5.296 5.6151 -6.194 1.8115 0.9009 -0.4911 -1.208 3.1071 1.1313 1.7734 -0.3159 3.2109 -2.6837 -1.317 2.103 -2.7475 -3.4029 4.333 -2.7837 -3.3877 -4.5253 4.3119 -4.5047 -5.1598 0.7362 -0.3843 1.0956 1.7059 1.6944 1.4719 -0.7317 3.8291 -0.8442 -1.3339 1.1899 2.6723 2.6779 -2.7544 -3.3004 -3.8058 -2.1253 -2.54 -2.9635 3.7079 -0.9941 3.7661 -5.0024 3.9275 3.6966 -4.9595 5.9182 0.0962 -0.2426 2.202 -2.645 -0.0665 2.3657 0.1425 0.1441 -1.0723 -0.9496 0.3235 -0.3467 1.3799 -2.2789 1.5986 -1.8281 0.4614 -2.2209 0.3682 -2.1032 -0.8625 0.4498 0.7302 1.6279 -0.9583 1.9108 1.5388 0.2347 -1.1386 -0.8539 1.2794 2.2842 -2.505 -3.1726 2.3493 -1.9541 -3.0856 -2.431 0.4671 -0.4491 1.2867 -2.0716 -3.0074 0.5602 0.0819 1.7635 2.6202 -0.7572 2.8791 -3.5619 -1.9135 2.5028 2.0825 2.4163 1.8891 -1.2736 -1.8148 1.4631 -0.9762 0.4995 -0.7588 -1.6319 0.305 0.022 0.6589 0.0891 -0.3999 -0.3167 0.3781 0.1799 0.0382 0.6361 0.3867 1.8148 0.8987 0.3475 -0.0657 2.155 -0.0417 -0.3822 -0.4616 -0.7703 -0.9792 -1.066 1.7443 -1.4085 -0.0956 1.4478 -0.1779 -0.505 0.9344 0.8672 -0.691 2.4061 2.2675 1.9725 1.9942 0.6162 2.5193 2.7406 2.4199 0.0948 -2.215 1.482 -0.6527 -0.5745 0.3716 -1.3471 -1.215 -1.5506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A4B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.2415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.17 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17846780740703054850 10498660 4 18335425672633882464 10863032 1 18412271618362468266 10906281 52 18201171983479361625 11370993 70 18333732428911558283 11961588 58 17967803973220258737 12011746 2 18413102870796584879 12236239 1 17917990546983423813 12403814 3 17385439929743656151 12553582 1 18338817631540409728 12788726 201 17917433056081519265 13224815 77 18272654532297711282 13533116 47 18059571356758038531 13782708 43 14979690874894542492 13911987 19 18269283515863229444 14787075 74 18342461499195842312 14790565 3 17978798913574035361 15196674 1 18409731733591127379 15238133 3 14923941215396220695 15375358 24 18333733515643564986 15788980 27 16805042934402761456 16752209 62 18190739735186693073 16945 1 18261684739463587771 17349148 13 18411129221449143083 18608769 82 18261394516282456755 19862831 5 18336827503063043731 200 152 17846774101401045923 20511986 3 17968644021278022666 20645477 70 18271524191537421502 20715895 44 18113892711263457037 20775438 99 17195400473919046335 21033648 29 16515683291670278229 221357 26 18341321220445277053 22393880 68 18264480707555227055 23558518 356 17912658912153375312 23559900 14 18340207384859215938 296302 2 17894629257982841483 3004659 81 18261952943012822802 3286 77 17274248448930254490 34934 24 18260826024887241386 350125 39 18337117886091726115 3633792 109 18337665313875369901 474 4 17386295414700170780 5104073 3 18259709977529836099 5283173 99 18262511494740541045 59755656 215 18409732821061937302 9709674 26 18339932519409951294 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.74 11.17 2.47 1.37 0.6 0.51 0.28 -2.74 -4.11 -1.39 0 0.61 -0.23 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1164.122 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.34 11 0.34 12 0.34 15 0.28 16 0.28 17 0.28 2 -0.68 20 0.14 21 -0.28 22 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.68 47 0.15 48 0.4 49 0.4 5 -0.57 50 0.4 51 0.15 54 0.15 55 0.4 6 -0.68 7 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 8 9 12 14 16 rings 6 10 11 17 18 20 21 rings 6 17 21 24 25 27 28 rings 6 8 9 10 11 13 15 rings 28 8 8 0 0 0 0 0 1 9