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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -8.1349 0.1537 0.0215 4.3544 10.6679 2.92 -4.0844 5.1704 -4.2773 -5.5507 1.6969 -0.4194 1.1569 0.629 0.5603 -1.776 1.1365 -2.7306 4.1811 -5.2255 -6.1452 6.5676 -7.5161 7.4119 7.1014 -8.4791 -7.8909 8.7898 8.4792 9.3234 -9.8171 -9.229 -10.1922 11.1467 1.9436 -0.5936 1.9441 0.3814 -0.2211 0.0805 1.3833 -1.6765 -2.2139 1.7526 1.7077 2.8515 -2.3853 -2.911 0.3666 -5.2702 4.8565 7.0089 6.5125 -7.1646 9.4425 8.8281 -10.5668 -9.521 -11.2339 12.2363 10.9312 10.7714 -1.7195 -0.4318 -3.3334 -0.0735 0.4894 -0.1881 -0.229 0.0108 -1.0162 -0.8906 -0.2996 0.8546 1.0924 -1.1227 1.7652 0.7381 -2.4901 -0.1429 -0.0814 0.4208 -0.014 0.1318 0.3812 0.2133 0.1702 -0.4968 1.6495 0.3331 0.2901 0.3714 -0.1065 2.0398 1.1618 0.5225 -0.8071 1.3024 1.7294 1.0028 -1.287 2.7104 2.0174 0.3306 1.7375 -2.9548 -2.4241 -0.112 -1.179 0.2568 -4.198 1.0971 -0.0117 0.1847 0.1125 2.3625 0.3964 0.3141 -0.7901 3.0283 1.4659 0.6189 -0.4132 1.3988 1.0491 -1.299 -0.8107 1.6426 0.1634 -0.1663 -0.4993 -0.5569 0.5715 0.9289 0.5983 -1.0464 0.9312 -0.1391 -0.3031 -0.3544 -0.5878 -1.1564 0.4262 -0.8566 0.0644 -0.3737 0.1214 -1.4811 0.9144 0.6184 -0.3218 -1.3005 1.0952 -0.0122 0.6723 -0.268 0.229 1.5072 1.5393 -2.0329 1.3518 1.7017 0.5342 -0.0253 -0.9842 0.6576 -0.2363 0.1884 -1.5194 -1.1766 -1.2377 -2.1601 -1.0915 -1.6991 -1.5239 -2.4903 1.8189 -0.7042 -2.1669 2.122 1.0596 -0.6105 0.2715 1.4597 2.0343 2.0465 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341C71D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.7431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18343580742256868830 10299344 5 17385725803278638985 10580692 12 15769779044325116768 10674148 151 18040434408300102425 11408170 108 13984935196180128096 11409948 35 16343431592444341166 12089408 11 17385444327600282471 12098696 120 18131353003072673607 12144603 126 17458345238625029489 12664476 115 18272365369319595361 13383668 1 10737551827439427496 14150022 121 18261392192510568781 14251764 46 14634588276390072153 14937079 2 18339357573861331300 15061470 23 18186800275002985220 15247644 1 12396300348314668824 15274700 256 17458341940581386372 15301273 46 18272089383505592173 15347591 1 17388525026069103109 15510794 2 18410859841037560638 15773216 30 18129949949528588422 16087824 20 18412544288587994489 16728433 110 14273741767373480255 18335252 98 17894628141787450610 21057603 130 13912326810993416675 21362267 20 16153429480119984843 21362267 313 18115865209649087672 21895431 317 14707750833640998088 232437 2 16153707622191496568 3092352 35 17312821580807779554 3178227 256 18410291419258328544 335507 130 16081085978519922526 5028188 123 17704065235197945061 54039377 194 7925910379229381283 67123 10 16732702752801851477 9663363 56 18272931622218684553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.05 42.09 1.68 1.24 11.45 1.02 -0.02 -12.62 -9.32 -2.38 0.27 1.78 0.02 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1372.795 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.5 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 66 59 62 15 10 76 52 77 38 13 31 33 24 22 32 36 30 34 72 50 11 9 14 7 21 56 75 64 53 51 18 25 43 71 61 19 67 48 44 27 69 12 42 54 20 39 41 63 65 8 49 16 57 47 40 70 2 73 26 28 23 79 46 35 74 6 5 17 4 58 37 55 68 3 78 45 80 60 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 -0.15 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 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 30 rings 6 23 26 27 31 32 33 rings 34 3 3 0 0 0 0 0 1 3