60187455 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 56 57 58 59 60 61 62 63 64 65 35 16 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 32 32 33 31 3 6 19 23 63 24 9 12 11 24 49 20 22 10 18 34 13 20 14 15 35 13 36 37 21 16 39 40 17 38 41 17 44 45 42 43 23 46 47 25 26 27 28 22 48 24 50 51 52 53 54 55 56 58 57 59 60 29 30 31 61 32 62 33 33 64 65 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 2 1 1 1 2 1 2 1 1 1 2 3 6 19 -1 1 1 9 6 10 18 34 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 56 57 58 59 60 61 62 63 64 65 -2.2521 4.4135 4.9506 2.2176 -2.6886 3.1615 -3.8361 -1.5022 2.2708 0.8865 -5.1633 2.3669 0.9429 -6.1834 -5.6884 -6.5284 -6.2504 2.537 5.5613 -0.3445 -0.2083 -1.4033 1.9501 -2.6672 5.1796 6.9795 5.4618 -0.5218 -1.184 -0.0317 -1.356 -0.2039 -0.8658 2.4759 -5.1395 2.5209 2.5657 -4.9272 -7.0847 -5.8144 -6.5034 -7.1556 -5.5199 -5.8943 -7.5688 1.9512 3.5068 -0.1595 -3.744 0.8647 2.3628 4.3444 5.0293 6.0193 7.2478 7.0967 5.6298 7.7174 4.4989 6.2228 -1.5647 0.4778 1.8281 0.1757 -0.9916 -5.0099 0.6486 -0.7442 -2.2989 3.5878 0.7882 1.5857 0.2919 -0.3571 0.2062 2.1422 2.033 1.5866 1.2874 2.1302 0.1676 0.724 -1.4966 1.5916 -0.4036 2.3417 1.6408 -1.197 2.3529 1.3721 1.075 3.0772 -1.8188 -2.5922 -2.4138 -3.9606 -3.7822 -4.5556 -0.6827 3.1618 2.6605 2.6134 2.377 1.8792 0.8981 2.858 0.7458 0.0893 -0.7077 -0.1542 -2.3558 -1.9871 3.4181 0.5764 -1.0857 -0.3095 1.9686 0.316 1.6999 1.1488 0.0275 3.2414 1.6562 3.5251 3.6526 -2.1307 -1.8285 -2.0914 -4.245 -5.6204 -1.3415 -0.9005 -1.0307 -2.7024 0.0106 0.1901 0.2367 0.3939 0.5048 0.413 0.146 0.2487 0.2644 0.8872 -1.2847 -0.0907 -1.4873 -0.4801 0.1329 0.4794 0.1788 0.2459 -1.8463 0.1624 1.6001 -0.1275 -0.2263 0.6948 -0.2587 1.8574 -0.0498 2.0665 1.1128 1.5311 0.5451 -0.6365 1.1533 -2.0316 1.0894 1.8414 -1.3834 -2.1028 -2.002 0.0927 0.0207 -0.1227 -0.4494 0.0682 0.3147 -1.8359 -2.3282 1.9698 1.8572 2.2299 -1.188 0.1739 -1.2972 0.4377 0.0271 0.3145 -1.1679 2.619 -3.569 2.9727 1.2912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396633F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.2435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17760932135807232305 10319688 67 18268686438315900888 10906281 52 18341905129079707196 11007060 377 18343585165931058225 11135926 11 18335133139034769741 11136131 41 18042675127072238843 11488393 25 17842573846598043175 11991303 11 18187648058565238159 12440605 4 17686357759589970153 12597179 24 18343304768816694998 12788726 201 18191858131543544546 12977781 61 17845396455764652342 13150687 139 18411140195233392710 13165053 182 17391060809527161253 13692114 37 18128802204768016089 140371 6 17181929381307751273 14040221 310 17700684340749872588 14068700 686 18263643957700589333 14190465 44 18267292317981607944 14556957 393 17684383028448255380 14790565 3 18409166571914308025 15131766 46 15359694317178428388 15849732 13 17385725798588468396 15927050 60 18410289216078139530 16993438 75 18198621231855739310 173720 79 18040146306225744568 18681886 176 18261386784819623601 19427546 20 18046354299448189796 20028762 73 18198615528181322199 20197701 30 18261114041352253987 20775438 99 18131063801371131758 21133410 62 18189032297684535935 21344244 181 18129955485155239919 21521721 280 18411707564950930249 21796203 349 17114416657760207379 22393880 68 18050007697377420621 23516275 137 16701201711034559519 23559900 14 18341901775759918204 249057 3 18333453128264316336 283562 15 18269558247536168025 3178227 256 18335150795460714377 4258327 124 17823717419781848652 5171179 24 17625818640658215649 59755656 520 18335412487042105500 6669772 16 18411700941789599574 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.37 14.03 5.8 1.57 0.71 7.52 -0.31 -14.63 -2.75 5.1 0.13 -0.17 1.51 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1381.039 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 17 11 14 20 26 30 21 12 19 15 18 27 7 24 10 25 6 5 4 23 13 29 22 2 9 28 16 3 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.11 10 -0.14 11 0.3 12 0.41 13 -0.14 19 0.19 2 0.37 20 0.31 21 -0.15 22 0.4 23 0.28 24 0.54 29 -0.15 3 -0.5 30 -0.15 31 0.11 32 -0.15 33 -0.15 4 -0.68 48 0.15 49 0.37 5 -0.57 6 -0.6 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 7 -0.73 8 -0.62 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 4 19 25 26 27 hydrophobe 5 11 14 15 16 17 rings 5 6 9 10 12 13 rings 6 28 29 30 31 32 33 rings 6 8 10 13 20 21 22 rings 33 2 2 0 0 0 0 0 1 2