60193989 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 16 8 8 8 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 29 29 31 31 32 33 33 33 28 31 16 23 58 30 33 10 11 16 12 14 20 15 19 42 28 32 10 11 12 13 34 35 36 37 38 39 15 17 15 23 40 18 19 26 21 22 41 27 28 43 44 25 47 48 24 45 46 49 50 25 53 54 51 52 29 55 30 56 30 57 32 59 60 61 62 63 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 6 15 23 40 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 4.8485 -3.5966 3.9606 -1.2438 -2.1052 2.2488 1.8236 4.6371 -0.2091 -1.6037 -0.8151 0.8532 0.3003 2.6875 1.6283 -3.3581 -0.351 -4.4548 0.634 2.4953 -4.7326 -5.7618 3.0665 -6.55 -6.2164 -1.6607 0.365 3.9634 -1.9413 -0.9427 6.2572 5.952 -0.1785 -2.0491 -1.7034 -0.5149 -0.7662 0.8049 0.6117 3.5851 -4.1931 2.706 2.0784 2.0101 -5.6361 -6.3108 -4.497 -4.133 3.5947 2.1979 -6.798 -6.4323 -6.2059 -7.6236 -2.4579 1.1847 -2.9542 4.1978 7.2092 6.6582 0.2129 0.6076 -0.595 -3.2497 -1.9086 1.0704 5.7883 -1.3939 -1.5326 2.1875 -1.4179 -0.8832 -1.0601 -1.4027 -1.8061 0.5879 -0.1433 0.845 -1.6304 1.7986 -1.5181 2.794 -1.9105 -2.8849 -1.0817 -0.015 -2.3709 -3.1553 2.1752 4.141 -2.0923 3.5191 4.4859 -2.8271 -1.8403 6.7314 -0.1638 -1.8924 -2.4081 -0.7277 -1.6901 -2.8621 0.099 -0.7777 2.6677 -1.1803 -2.8697 -0.5403 -0.4203 -2.8839 -3.679 -0.9109 0.1515 -2.7733 -4.2225 -2.9103 -2.1891 1.4419 4.8449 3.803 1.1354 -3.3034 -1.3907 6.7961 6.528 7.7144 -0.0388 -1.8463 2.6265 -0.7489 -0.1775 0.7249 0.4886 -1.8505 0.4921 1.1398 -0.8366 1.1435 0.4132 1.0141 0.6509 -0.6721 0.0759 0.3426 0.138 -0.6656 0.9785 -0.3215 2.494 -0.5031 0.753 -0.2856 -0.1331 -0.9454 -0.559 -0.4821 -0.9211 -1.835 -0.6533 1.5791 1.8443 -1.1462 -1.696 2.2348 0.9647 0.4297 1.1049 0.6009 -1.3702 -0.8916 -1.2644 0.3611 2.0482 0.5173 2.8396 3.1409 1.6006 0.649 -1.393 -0.606 -0.3556 -0.0606 -0.8341 3.5672 -0.7353 -2.5198 0.3677 -1.3885 -0.897 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17319025214312113011 10258939 38 18412536597129872978 10411042 1 18410296908517163895 10815517 723 18199479757944121761 11297750 10 18272365339997882618 11331351 85 18130787889046598281 11386260 185 18339065104410824117 11991303 11 17756992203154658941 12422481 6 17846777403956901959 12788726 201 18188773821107571547 12988421 55 16266811196981568042 13009979 54 18059871575235591955 13540713 4 18057585609014822832 13590594 115 18337405867859741057 13617811 41 18337677541868957132 13673619 4 17917720080456824830 13690498 29 18271530784750155334 13785724 45 18411142467692844595 14068700 675 18261401026877832406 14114206 34 17676777478637650769 14556957 393 18117870774956568342 14918310 93 17774459264470521364 15081414 286 18266455584825387597 15198563 99 18338806597938381557 15420108 30 17333632277741827824 15444296 8 18342179921308729039 15664445 248 18194971970275283436 15775530 1 18057862694360915992 15876981 60 18189351095024364655 16087824 20 18121504558324824377 16090146 7 16758601444948296330 1813 80 18413388756399195258 18365409 1 18047478816101452053 19301676 85 16181029047049593190 19319366 153 16683435517957359108 1979834 28 18127402578105822147 20739085 24 18122331639021390177 21049683 271 18272380810475707882 21365058 113 18338529632993894279 21639891 77 17985824835893229866 22182313 1 18129642124836825386 23559900 14 18265336290985000091 24180151 214 17241058660265523946 24180151 248 18342182185252644564 24771750 20 17395588645275096340 255183 451 18342182223680815535 3103668 31 18263079908488449197 3388396 114 17973761161938608620 4144715 1 18189057676461430899 4394409 98 17395036665391193476 5969126 39 18340770347555166598 6058803 2 17754184085656327162 6700243 42 17769690557913127814 70251023 43 18410018740680939802 9658208 31 17908690740413447952 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.44 12.46 7.51 1.6 2.76 17.05 -0.53 -21.44 3.15 3.64 2.2 -1.94 -0.48 2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1403.221 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 4 31 20 10 13 22 11 21 27 18 23 5 6 16 19 9 30 17 32 25 26 24 28 7 3 15 14 29 8 2 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 16 0.57 18 0.06 19 -0.15 2 -0.57 20 0.45 23 0.28 26 -0.15 27 -0.15 28 0.2 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 42 0.27 5 -0.51 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.81 60 0.15 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 28 31 32 rings 5 18 21 22 24 25 rings 5 7 13 15 17 19 rings 6 17 19 26 27 29 30 rings 6 6 9 12 13 14 15 rings 33 1 1 0 0 0 0 0 1 1