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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 66 67 68 69 70 71 -2.2524 -3.2636 2.1603 6.1797 -1.3913 0.8234 1.557 0.7154 1.3914 -0.6257 0.4325 1.595 0.7081 -0.7255 -0.065 1.0407 2.7062 2.7803 -0.8734 -2.6941 3.8423 1.2138 1.4152 3.9305 -3.4199 4.9992 5.0422 1.1089 -4.78 1.7936 -5.8732 -4.9544 6.1606 -7.1408 -6.2218 -7.3151 -1.2546 -0.4153 1.7138 1.3563 -0.2907 2.6047 -1.2022 -0.1536 -1.0655 0.0831 1.7357 -0.4202 -0.416 3.8356 1.5593 0.1382 1.7025 3.9103 -3.5196 -2.8481 5.8682 1.4677 0.027 -2.3277 1.4568 1.5693 2.8821 -5.75 -4.1106 6.0208 5.4264 7.1453 -7.9919 -6.3575 -8.3019 -2.7299 0.7573 5.6161 -2.7155 -0.5669 3.7731 -2.7065 0.8442 -0.4895 0.5512 1.5849 1.7467 -1.6887 -1.8948 3.0195 3.164 -0.8052 -2.1983 -2.5823 -0.3357 -0.0539 -4.1137 4.9998 -2.869 -1.5115 -0.7107 -2.0987 5.5838 -1.1044 6.9204 -1.1886 -0.6407 -4.1402 -0.8092 -0.2613 -0.3456 1.4433 0.2662 1.2941 1.6274 1.0258 1.8344 -2.5145 3.49 3.0381 3.1667 3.7652 -1.9944 -3.5751 1.0311 -4.5728 -4.2484 -4.5803 -3.9499 -2.3275 -1.8895 -0.1214 4.9013 5.7169 -3.1636 7.6342 7.3492 6.8272 -1.5464 -0.5679 -4.5835 -4.5043 -4.4614 -0.8742 0.1004 -0.0498 2.5321 0.5037 0.929 -1.371 0.8983 0.4639 0.2033 0.7228 0.4288 1.486 -0.6135 1.6308 0.5322 0.8987 -0.4267 1.7762 -0.0531 -0.1641 2.2558 0.4464 -0.4277 0.1623 0.1627 -0.5978 -0.1588 -0.8645 -0.9434 -1.1933 -0.6324 -1.3453 0.2298 -1.9362 -1.4296 -0.2118 -2.378 -1.5157 1.5444 2.525 2.6234 -1.2063 -1.2205 1.2185 0.1365 -1.4076 0.0181 2.3078 2.3714 3.0613 2.2693 -0.3941 1.0918 0.0441 -0.6969 -0.6465 0.5591 -1.0143 -1.1469 -1.9706 -1.296 3.3991 -0.5856 -2.3275 -1.264 1.2487 -2.6174 -0.4377 -2.1564 -1.785 0.4597 -3.393 -1.8595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D0800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.0094 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17899662775371698421 10693767 8 18130779040739528135 10930396 42 18195781099928880490 11115154 58 18341049598002431853 11297750 10 18129086837437155536 11331351 85 17702115676944831097 11386260 185 18339059555239809453 11720765 8 18341891913291595533 12173638 129 12907240240998804478 12293681 160 18041000583631817619 12788726 201 17974293118885125658 13540713 5 17466230726237006730 13590594 115 18340778035652102217 14068700 675 17632293445838659003 14117953 113 18267868466633228164 14347332 77 18053106125571725590 14508225 48 18340773654479101832 14556957 393 18191611678220159294 15021287 119 18271540706451182675 15082195 135 18195519527107977535 15198563 99 18195249918909602612 15439362 3 18195525020123475805 15530120 55 17769628096815490031 15775530 1 17829050162333879171 15950262 2 15287907250219661252 15968369 26 18120371210221276464 16988056 13 18337380621604716485 18365409 1 16680875881042185423 19309040 13 18052822731044872805 20775438 99 17981021318431125991 21365058 113 18411138017864075037 21583282 1 18130503158621795428 23559900 14 18338513144778020467 23576562 1 18340194281146261319 23929065 36 18049990105586768514 24771293 8 18273490191779997360 24771750 20 17977392955406463764 283562 15 18193003612744288058 376196 1 17757540133802969361 4017518 198 17911235341803242976 4066623 53 18337944598355514460 4353968 344 18051979117906420398 4394409 98 17831031478852319324 4403749 210 9438530498465947863 44802255 64 17111017487134773380 4616759 239 10883695691704108422 46194498 28 18263069063558616749 508180 173 18262234426869709625 6004065 56 18341326790321702890 6058803 2 17395297915308760506 70251023 43 18129380406720823270 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.44 13.48 7.99 1.86 19.17 17.83 -0.23 -14.18 10.25 -12.55 1.58 1.07 -0.25 2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1521.395 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 41 49 23 70 20 35 21 61 62 54 66 8 60 31 47 48 5 15 13 67 16 57 12 46 68 36 50 9 24 63 17 59 32 64 7 30 14 39 19 55 29 18 34 51 11 56 52 2 4 37 43 45 40 25 3 26 28 58 65 6 42 33 69 53 10 27 38 22 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.3 13 -0.33 14 0.48 15 0.3 16 0.3 18 -0.15 19 0.28 2 -0.57 20 0.57 21 -0.15 22 0.26 23 0.57 24 -0.15 25 0.2 26 -0.15 27 0.08 28 0.06 29 -0.14 3 -0.57 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 4 -0.36 5 -0.66 50 0.15 54 0.15 57 0.15 6 -0.66 60 0.4 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 8 0.18 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 7 cation 5 7 9 13 17 18 rings 6 17 18 21 24 26 27 rings 6 29 31 32 34 35 36 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 36 1 1 0 0 0 0 0 1 1