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2.0748 1.7436 2.5998 -1.204 2.0884 -1.7221 -2.2176 -1.4471 -1.4353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C3EF4800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.9178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15984817160504060336 10119406 146 18335422383417557867 10299344 5 18260548918108587584 10319926 262 18200866379107552049 10580692 12 18412825798108787121 10666366 153 18334852771215252908 11331351 85 18113899359746958933 11524674 6 17489864960018028799 117089 54 17971199372275304147 11719270 70 17704075096917701262 11991303 11 14635157857894176216 12236239 1 18114742759070754637 12422481 6 18059851813985704406 12592606 108 18409730668333515582 12717326 25 18260844682795278299 1361 4 18193556907458318290 13782708 43 18129938004616771454 14040222 275 17240491325002943140 14347332 77 17967802818022230076 14347424 109 17846492660932300040 14420673 8 18410573998495282467 14444916 359 18040437676934017955 14856354 85 15936417741234105921 15064986 96 17988932154174050159 15131766 46 16913669319288827560 15183329 4 18186513328131840086 15230672 131 18412540985921862675 15352257 5 18409164411693340530 15439362 3 18126005967533762989 1577012 14 18261675990462751269 16096371 109 15626230122038676534 16120349 21 18409167688647970429 16994733 274 10375878471775473662 19301679 30 17345481384669692292 19841028 212 18339641132688185882 20105231 36 17458350723424977891 20982279 24 17605564452082421659 21130935 74 18268991049769348018 21150785 3 13118002193026956880 21267235 1 18040435490626696101 21585481 151 18412545410028178338 21792934 111 13973692693775162672 21792965 39 18270695207669359259 21814621 53 18130781308491836000 23522609 53 18042147425926244404 23569917 315 18337393850927212887 23569943 247 18041549222854273658 25025965 108 17916294126020231303 3504750 166 18270678805315635863 397830 11 17416393475441066752 4073 2 18261394515306406939 439807 62 18336548227758545590 5085150 59 18060702809936445247 5372103 7 13913192140452720374 5381727 24 18060418015999079269 5719381 82 18262234418833780002 6371009 1 12175619611375949202 9831232 110 18411137992606142910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.41 27.7 3 1.17 20.56 2.14 -0.06 13.38 -1.43 -1.04 0.27 1.81 0 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1321.218 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.3 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 5 8 11 7 9 4 3 6 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.18 11 0.63 12 0.09 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.44 24 0.54 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 34 0.15 35 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.37 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 -0.73 7 0.12 8 0.3 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 12 16 17 18 20 21 rings 6 25 26 27 28 29 30 rings 6 4 5 7 9 10 11 rings 6 7 10 13 14 19 22 rings 31 0 0 0 0 0 0 0 1 2