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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 9.5453 -0.0724 -0.8274 4.3341 -6.5366 2.8769 -3.5442 4.7617 -4.3125 -4.9713 1.9263 -0.7388 1.2963 0.8579 0.271 -1.6766 0.1236 -2.6616 4.0351 -3.6894 -4.601 5.9825 -5.0947 6.5688 6.5998 -4.6487 -6.0253 7.7725 7.8035 -5.1332 -6.5099 -6.0639 8.39 -6.038 2.479 -1.3256 2.0708 0.8142 1.3483 -0.2404 0.8052 -2.2128 -1.0971 -0.4062 0.8188 2.663 -2.1706 -3.3521 -1.284 -3.1587 4.373 6.0981 6.2083 -3.9251 -6.3903 8.2294 8.2855 -4.7449 -7.2346 -6.5197 -4.9591 -6.3139 2.6814 -2.3861 0.2736 -1.1796 4.544 -0.9678 -2.431 0.3453 -2.7905 -1.7074 -1.9578 -3.0458 -2.6934 -1.3695 -3.7063 -4.0833 -0.1451 -3.44 -0.6444 -1.1112 -0.6701 0.9411 0.6649 1.9235 0.5465 1.6497 0.9839 2.5111 1.134 2.9532 2.2874 3.272 2.1163 5.5016 -2.7114 -2.3165 -3.2051 -1.9821 -1.0553 -4.1697 -4.503 -4.615 -4.829 -0.3577 0.6811 -0.4323 -2.9131 -4.1824 1.05 -0.6496 0.6834 2.2403 -0.2059 1.4489 0.2365 3.2761 0.828 3.6692 2.5301 6.4577 5.6515 5.2433 0.7092 0.8869 0.8988 0.8961 -0.3618 -0.8865 0.6971 -0.8367 -0.344 -0.7406 -0.4461 -0.1939 -1.6291 0.4905 -1.1325 0.4112 -0.0607 1.3861 -0.1688 0.9956 0.0696 -0.4424 -0.0409 -1.2404 0.7445 0.8406 -1.0299 -0.8517 1.1334 0.7332 -1.1373 -0.2558 0.3353 0.5711 0.1322 -0.7618 -2.2133 -2.3112 1.4209 -1.9838 -0.599 -0.3836 0.9698 -0.9928 -0.2399 -1.7224 2.2103 1.8007 0.5323 1.8158 -1.7135 -2.1676 1.4143 1.6254 -1.7301 -1.4725 2.0574 1.4496 -1.9096 0.3415 0.456 1.5991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039676FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.9443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 1 18260819363926528037 10675989 125 17833275225268975155 11135609 201 18337116683759872619 11181472 205 18114185264216273596 11475781 23 18341338833926641342 11477941 20 18057316400523537463 11621639 254 18343293770465773013 11720765 8 17477211531314686143 12124843 1 17916859098601886221 12717326 135 18267844173606553856 12888983 3 17915730080564936280 12895837 130 18341890788758776311 12975358 362 18193299432738207353 13726171 33 18338522941740490873 14294032 229 18333729135505371996 15152005 1 10700701136309023997 15685185 35 18408317775530460309 15803439 3 16845569807558124535 16126227 98 18410297970064987825 16728433 281 18268171832731036820 16994733 274 18407757032573083136 19053607 189 18269543975195195819 19304671 126 17843976836214044149 19309040 13 18057602071666790151 21057603 30 17556571050950459561 21859007 373 18200870807566889744 22033318 11 17821727235290098276 22122407 14 17824554186911183720 23516275 100 18264485088175002053 23522609 53 17241624986522078774 23569914 152 17339581292862554022 23569914 2 16374645512461764517 2748736 6 18337386042000487061 3525247 154 18131348592057690440 3918712 181 18264765468092871813 393628 179 18270668861464018872 393628 194 18408885127187420437 4144715 1 18189067515519836594 437795 171 17828479176898015533 44802255 64 17774725371664740142 54039377 194 12247684919918925927 5776283 40 18342452647838393161 6036956 94 18054232029858061857 6204607 403 17985554352282156017 636775 72 18338797922373812328 636775 8 8502386555330005600 9555976 147 17677344951302748410 99344 41 18409446977787040188 999808 66 12035712242211190106 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.05 25.42 6.36 1.23 41.77 2.51 -0.09 38.25 0.27 -10.75 0.19 0.29 -0.26 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1373.008 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 27 40 11 48 50 12 18 15 32 5 33 53 58 39 8 35 57 38 31 24 13 49 25 46 6 37 60 23 10 51 22 17 7 30 59 16 3 44 26 41 29 42 52 43 47 19 54 36 28 2 55 20 56 45 34 14 4 21 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.19 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 33 rings 6 23 26 27 30 31 32 rings 34 3 3 0 0 0 0 0 1 3