1233035 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 16 16 8 8 8 7 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 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 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 26 26 27 27 28 28 29 29 30 30 31 3 4 7 20 23 25 24 10 11 13 44 45 24 25 25 26 46 12 15 14 16 14 17 18 19 32 33 34 35 36 37 38 23 39 21 40 22 41 21 22 42 43 24 27 28 29 47 30 48 31 49 31 50 51 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 17 12 39 23 2 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 -8.1962 2.7218 -8.9117 -8.4494 3.2348 -2.3891 -8.4209 4.5247 5.3409 -1.5338 -1.6626 -0.2676 -3.7456 -0.3491 -2.0135 -2.2846 0.8866 -4.207 -4.6532 -6.4832 -5.5757 -6.0219 2.1862 3.3414 4.3735 6.7142 7.4902 7.3293 8.8594 8.6984 9.4637 0.4278 -2.6777 -2.5585 -1.191 -2.7319 -3.0594 -1.5391 0.7261 -3.5115 -4.3084 -5.9123 -6.71 -8.9296 -8.6118 5.0404 7.033 6.7857 9.4552 9.1713 10.53 0.3462 0.6549 0.2316 1.4832 -3.0959 0.0884 -1.0928 -1.1697 1.072 -0.9166 1.0242 -0.6163 0.1484 0.6117 -2.0784 2.2366 -1.4019 0.7795 -0.4224 0.2698 0.8402 -0.3616 -0.972 -1.88 0.1131 0.8786 1.8629 -0.3016 1.6703 -0.4943 0.4917 1.1457 -2.7044 -1.7549 -2.7114 2.8591 1.9746 2.8477 -2.4749 1.2274 -0.9192 1.3309 -0.8183 -1.8612 -1.0048 2.042 2.7864 -1.0766 2.438 -1.4073 0.3427 -0.6124 0.282 0.6507 -1.4864 -0.0898 0.5014 -1.5058 -0.0936 -0.0104 0.0988 1.2087 0.5505 0.2411 1.2526 -0.6861 1.7844 0.3415 -0.9143 1.1335 -0.284 -1.1768 0.8711 0.2151 -0.0041 0.0312 -0.1964 -0.8214 0.24 -1.0068 0.0543 -0.5687 1.7803 -0.0812 -1.579 -1.032 1.0028 2.512 2.3043 0.247 -1.6201 2.0373 -2.0857 1.5768 -1.0519 -2.5114 -0.0303 -1.1688 0.7704 -1.4917 0.4045 -0.7107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012D08B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.2558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.873 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821447971619813962 10076449 9 17060621105333790721 10299344 5 15267345115031004253 10533779 47 12324233910875618104 10674148 151 14764346037609976351 10883706 142 15936413338802839929 11409948 35 15792280498933709298 11456790 92 12973608820077394215 11719270 70 18411135819474335050 12144603 126 18060144211391088297 12592606 108 9007051349037038137 12838862 33 18341602733865742288 13150687 139 18059867160399978654 13540713 5 17843131294286265562 13673619 4 12607406585500700154 13911987 19 18272363149511937407 14117953 113 18334862727698375580 14118638 360 17988649541177847698 14123256 10 17988924465844265024 14150022 121 12829473832366548751 14251764 46 18410857663446391146 14344974 52 17632009862623537648 15064986 266 18339652127297489753 15131766 46 16953678348853189948 15247644 1 14908183053744734252 15439362 3 18048882098562088640 15461852 350 18340766035365751511 15510794 2 17967256394849769595 1577012 14 18059018276217113649 15840311 113 17603590751531903468 16992752 21 17632296770560116561 1754911 235 18413951693467351236 17899979 19 18260833708531675085 18335252 98 18408328800163032155 19301679 30 8429778080086052920 20105231 36 14764344973164605679 2026 5 15050909490548209076 20505436 4 17967806167748990706 21150785 3 18272931622513726255 21403212 168 11674873394888817537 21792961 116 18409168796859945705 21895431 317 16988011458746072190 23559900 14 17988073534540223536 23576562 1 18198050573174363437 246663 6 14261633936580239645 24771293 8 17240763956773821501 249057 3 17704070733209828892 335352 9 18273495697310755240 3633792 109 18335985268122854641 395649 100 17968094287567602443 4017518 198 14979953671586010493 4073 2 18040721380650758003 4325135 7 18202001023113913765 44389302 135 11963659059807029432 45377200 153 15554156082307625031 4625314 4 18041283252793565074 6058803 2 17555464924702911362 6081469 158 18335138679368404484 636775 72 17749385920071179941 636775 8 17274818108893983311 67123 10 18187365441517681499 9953998 17 15864072091838874995 9962374 69 8286189518644195304 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.13 31.42 1.94 1.21 14.28 0.61 -0.04 -9.9 11.51 1.63 0.08 -1.81 -0.44 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1307.135 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 19 23 12 33 3 24 20 13 8 6 14 21 17 11 15 9 7 29 4 2 25 30 18 28 5 16 22 10 26 32 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 1.45 10 -0.33 11 -0.33 12 -0.05 13 -0.02 14 -0.15 15 0.18 16 0.18 17 -0.1 18 -0.15 19 -0.15 2 -0.24 20 -0.01 21 -0.15 22 -0.15 23 0.12 24 0.77 25 0.64 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.42 45 0.42 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.33 7 -0.98 8 -0.66 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 1 9 donor 5 2 8 23 24 25 rings 5 6 10 11 12 14 rings 6 13 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 31 0 0 0 1 1 0 0 1 3