46902457 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 8 8 7 7 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 25 3 10 18 21 5 12 8 9 35 6 7 26 9 10 27 8 28 29 11 30 31 32 33 34 13 14 36 37 38 15 39 16 40 17 41 17 42 18 19 20 43 21 22 23 24 44 25 45 25 46 47 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 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 5 3 7 6 26 2 1 6 5 9 10 27 1 1 8 4 7 11 30 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 -5.895 3.4612 -5.5811 -3.2113 -4.9583 -5.4779 -3.428 -2.7253 -4.6501 -5.531 -1.216 -6.8793 -0.4224 -0.6243 0.9627 0.7608 1.5544 2.9869 4.0176 5.2128 4.8166 6.5835 5.6963 7.4927 7.0544 -5.2201 -6.5065 -3.0811 -3.151 -2.9762 -4.9708 -4.8399 -6.2865 -4.5752 -3.0198 -6.7634 -7.5957 -7.3138 -0.8683 -1.2209 1.5539 1.1845 3.9362 6.9389 5.3488 8.5554 7.7828 1.9229 0.8023 1.1189 -0.944 -0.1168 -0.2646 0.0505 -1.0125 -1.1991 1.1769 -0.8462 0.8783 -1.8744 0.3343 -1.7218 0.4868 -0.5413 -0.3839 -1.1853 -0.4473 0.7666 -0.6704 1.7875 0.3383 1.5443 -0.9911 -0.6494 -0.019 1.0592 -2.0043 -1.1114 -2.239 1.3344 1.5629 -0.0188 0.2511 0.395 1.827 -2.8 1.1472 -2.5406 1.4206 -2.18 -1.6026 2.7202 0.1784 2.3085 -0.0187 0.3315 -1.212 1.5022 -0.7154 0.7014 -0.7479 0.1141 1.5773 1.1486 0.0497 -1.8366 -0.4592 0.4991 -0.5187 0.4396 -0.0694 -0.1308 -0.5641 -0.3573 0.1949 -0.5754 0.5504 -0.2281 0.3248 -1.3249 0.6668 -1.788 -0.4119 -0.2863 2.6216 1.2838 1.9243 1.5164 1.8854 -2.727 -1.1635 -2.17 -0.8133 0.9038 -0.9203 0.8002 -0.9801 -1.0041 0.9786 -0.3918 0.5846 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBACB900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.0573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.887 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18041000660803448369 10066227 112 18410574006969542760 10554248 39 17846785096585922236 10763959 59 18411417345563352600 10835480 77 18272083963790082528 11089746 13 16845293851983185642 11315181 36 18411700998356994429 12091667 2 18335140916640040667 12236239 1 17060622196023524310 125118 31 18186522125011424372 12616971 3 14562536192800778119 12838862 33 18130493207504271432 13167372 99 18201443549861155536 13288520 33 12175620681661230883 13533116 47 17203335468958394118 13631057 29 17774713294986914711 13668630 136 10735880581858246764 13690498 29 17059196211738015399 13782708 43 11239998932141601164 14251764 18 13551195498284231934 14729087 3 18333446547498751668 14856354 85 16009037210961716803 14933364 13 18408326596685955800 15021287 119 15068628218396550871 15142383 8 18113614582799245860 15183329 4 17775282755170947204 15348495 7 17749958889639210280 15461852 350 18335700585512917431 1577012 14 16845580794110612803 16079462 125 18334571347703938912 17093844 174 17822009830936255409 17780758 139 13045945694912395885 18335252 114 18272081695915409948 18681886 176 15195273236079880603 18927931 339 12895351097730515329 19377110 9 14923937942847405312 19489759 90 17530968003483930571 20281389 69 18408042922306175040 21033648 29 18336818788384541872 21130935 74 16877659080785593434 21150785 3 17203604904571548781 21236236 1 18059300868012415497 220451 1 14779265328436065650 22288116 15 16558463188551322245 23081809 10 16415485926043219922 23402539 116 14548740590927545963 23559900 14 17489299849885727594 23569943 247 11670137785987964436 23576562 1 18199740521987066701 2838139 119 17988926673394333673 29717793 49 17060346215122193420 300161 21 17894908516640694795 3004659 81 11312056539602598510 328310 630 18130517404337570089 335352 9 18202285806439315206 34797466 226 13767930110077610098 3663271 9 14129064720139490156 397830 11 17532667934117231864 4073 2 18261397814643429234 4169191 19 18271812384149314976 4340502 62 17385723600055778066 504843 32 18131069389356101551 5104073 3 17894915083930592643 54039377 194 16056306346138386277 59755656 215 18341055129793702318 6328613 192 18273215326494308064 636775 8 14476953545474991365 7226269 152 17749108872762184129 999808 66 9871745815145940461 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 21.52 1.68 1.18 8.55 0.12 -0.02 9.31 -2.63 0.19 0.03 -2.43 0.05 1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1093.308 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.3 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 8 10 6 13 2 11 5 15 7 9 16 4 3 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.28 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.05 18 0.09 19 -0.15 2 -0.28 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.64 35 0.36 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.27 8 0.41 9 0.27 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 8 1 2 acceptor 1 4 cation 1 4 donor 5 1 3 5 6 10 rings 5 2 18 19 20 21 rings 6 11 13 14 15 16 17 rings 6 20 21 22 23 24 25 rings 6 4 5 6 7 8 9 rings 25 3 3 0 0 0 0 0 1 1