6918558 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 64 65 66 67 8 8 8 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 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 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 30 16 27 25 67 27 5 8 9 6 31 32 7 33 34 10 11 35 12 13 36 14 15 37 16 17 18 19 38 39 40 41 42 43 44 45 46 47 48 49 21 20 50 23 51 24 52 22 25 22 53 54 26 55 26 56 57 58 59 28 29 30 60 61 62 63 64 65 66 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 10 11 35 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 64 65 66 67 -0.1104 -1.989 1.6409 2.3861 1.5119 0.0959 -0.8841 2.8364 3.5355 -1.1948 -2.1528 3.988 3.2537 3.1361 4.0454 -0.8022 -1.8849 -2.6465 -2.811 -2.1824 -1.0999 -1.79 -3.7981 -3.9624 -2.9201 -4.456 1.1445 1.8069 2.7219 2.5813 1.8497 1.4198 0.1228 -0.2673 -0.3556 2.0311 4.3498 4.2915 3.6845 4.9214 3.4898 2.44 4.1387 2.353 4.002 2.7749 3.668 3.8432 5.1362 -2.1907 -2.1736 -2.4371 -0.819 -2.0181 -4.1852 -4.475 -3.5259 -3.5962 -5.3532 1.0218 3.5469 3.1535 2.1686 3.3945 3.0156 1.9255 -2.5044 1.9615 1.4748 2.9656 -1.9345 -1.0152 -1.5951 -0.6359 -3.0134 -1.2205 0.617 -1.3586 -2.5332 -4.2151 -0.5682 -0.1804 1.8604 0.5347 -2.4504 -0.9226 1.6957 3.0215 2.939 -3.1059 -1.5781 1.6081 -2.6697 2.5515 2.6119 3.8284 1.327 -0.7854 -0.0605 -2.5499 -1.8101 -0.3884 -3.3696 -1.9054 -3.3983 -1.8136 -2.2713 -5.0669 -4.5293 -4.0268 0.1888 -0.0753 -1.3196 0.8147 -0.2414 -0.1028 -0.4281 -2.8099 -0.073 3.9999 3.8509 -3.9535 -1.2384 2.5052 0.746 -3.1794 2.7399 3.7565 3.9295 4.7471 1.1909 1.3467 0.4528 1.4205 1.4785 -4.5093 0.2987 -1.0415 -0.3208 -0.2274 0.5243 -0.1609 -1.5996 -0.2262 1.0045 0.7179 -1.0026 -2.9194 -0.6061 0.2694 -1.4357 0.2901 2.1544 -2.1492 -0.4441 -1.6534 0.7259 2.5902 -3.4424 1.8759 1.3384 2.7049 2.7789 2.9867 0.6952 -0.8498 0.3102 -1.2409 1.4557 0.4904 -1.8628 1.3286 1.4823 0.2141 -0.3544 -1.6664 -1.618 -2.8084 -3.3759 -3.6311 -0.8822 0.4559 -0.7072 -1.8368 -0.618 2.7196 -0.0635 -2.1989 0.1679 3.4854 -3.6115 -3.4527 2.2145 3.4606 2.0613 3.7802 2.5549 2.2672 3.9914 2.917 -5.3321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069919E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.2486 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18336553793345246477 12156800 1 17386824231947013309 12160290 23 16695564321634529248 12293681 160 17475494098066394568 12293681 25 18264746883647348303 13149001 5 18192411009924814941 133893 2 17559936848977829456 13583140 156 17273703254973086889 14863182 85 17548438341269508763 15448158 6 18268454432155891486 15664445 248 16880487148866703437 15775530 1 18336529603957365345 17980427 23 16844192068665948171 17980427 26 17057533818053627584 1813 80 17678754551058034211 19319366 153 17114660714628588289 20600515 1 17338772185395501449 20775438 99 17837726263023898303 22182313 1 18265315382466530661 23419403 2 18341612646339005353 23558518 356 16615348273302203322 352729 6 17762350118969596238 376196 1 17258148382144454213 469060 322 17681030449933327876 57527585 103 18195519303336765747 9981440 41 17551461856011124120 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.8 7.42 5.36 3.86 0.37 0.12 -2.08 -6.81 1.27 2.06 1.53 -1.28 3.24 6.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1227.97 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 9 3 10 13 15 5 4 22 16 18 21 14 8 2 19 11 6 12 17 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.23 10 -0.14 11 -0.14 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.42 26 -0.15 27 0.66 28 0.06 3 -0.57 4 -0.81 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 59 0.15 67 0.4 7 0.29 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 3 28 29 30 hydrophobe 3 8 12 13 hydrophobe 3 9 14 15 hydrophobe 6 10 16 17 20 21 22 rings 6 11 18 19 23 24 26 rings 30 1 1 0 0 0 0 0 1 1