49838989 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 68 69 70 71 72 73 74 75 76 16 9 9 9 8 8 7 7 7 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 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 27 27 28 28 29 29 30 30 33 33 35 35 36 36 37 39 39 40 40 41 42 42 43 43 44 26 34 31 31 31 17 38 18 19 22 20 21 23 17 26 62 26 33 32 38 69 34 36 38 40 72 15 16 17 45 16 46 47 48 49 20 50 51 21 52 53 54 55 56 57 24 58 59 25 60 61 27 28 63 64 65 29 31 30 66 32 67 32 68 34 35 37 70 37 39 71 41 42 41 43 73 44 74 44 75 76 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 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 68 69 70 71 72 73 74 75 76 -7.0769 5.0732 6.7506 6.8259 -11.4425 1.5922 8.2133 10.1786 -9.5441 -8.7273 1.9655 -5.282 -0.1969 -11.6325 -12.2665 -11.064 -10.8734 8.2143 9.5738 8.8176 10.1777 7.6406 10.7529 6.138 12.1872 -8.6006 5.359 5.5261 3.9684 4.1354 5.9919 3.3565 -7.5366 -6.5283 -7.2354 -5.0504 -5.96 1.1604 -3.7165 -1.3216 -2.6079 -3.5388 -1.144 -2.2527 -12.184 -12.134 -13.2236 -10.1319 -11.2131 8.7761 7.1927 9.5513 10.2196 8.1705 8.8392 11.1958 9.6212 8.062 7.9184 10.1593 10.7605 -9.2261 12.6627 12.7801 12.2508 6.1203 3.353 3.7387 1.4664 -7.9741 -5.7038 -0.4075 -2.7405 -4.3889 -0.1834 -2.1156 -1.2096 -2.7157 -1.5313 -2.4345 -1.2156 2.7932 -0.4128 -1.0461 -1.9331 0.1092 0.6978 0.7157 1.3999 -3.2135 -4.1178 -4.5803 -2.0119 0.2669 -0.8289 -0.6321 -1.7267 0.4466 -1.9041 0.4962 -2.2792 -0.9704 -0.5661 1.6258 -0.4986 1.6935 -1.7864 0.6311 0.8159 0.2399 2.0235 1.8773 2.5587 1.7438 2.405 2.1621 1.6539 3.6644 3.4216 4.1727 -3.0633 -3.8966 -4.5611 -4.6757 -5.333 1.2098 0.5101 -1.396 0.0453 -1.5059 -0.0689 -1.9584 -2.6725 1.4607 0.0986 -2.8145 -1.3606 -2.682 -2.7213 -1.4036 -3.027 2.4608 -1.3219 2.6006 -0.1144 2.5272 3.4877 0.493 0.6721 4.2638 3.8844 5.1529 1.2481 -2.4401 -3.1549 -1.1846 -0.4664 0.2265 -0.0532 1.9705 0.7403 -0.2455 -0.7527 0.723 -0.3448 0.7372 -0.2786 0.4908 0.2674 1.2479 -0.4155 2.3327 0.6698 -1.0874 3.0049 -1.0063 2.6731 0.4954 -1.4653 -0.4627 -1.381 -0.3787 -2.0493 -0.8378 -0.2294 0.5365 -0.8839 0.0709 -0.7234 -0.2396 0.2589 0.0501 -0.1318 0.8318 0.623 1.0139 1.6598 -1.3306 -0.0322 -0.0527 1.2554 1.2003 1.56 -1.3542 -0.5761 2.4895 3.2736 0.3404 0.72 -1.0353 -2.0896 3.1556 3.9578 1.3506 3.5559 2.3876 1.8767 -0.1005 -1.7359 0.0542 -1.1071 -1.4988 -1.224 -0.7536 -0.5825 1.1492 0.7975 1.4615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F87B8D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.3145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.113 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10168742 298 17313388967800066539 11409948 41 15936682672044311616 11409948 8 17988921189174452474 11534866 41 18340201883697420826 11607047 74 18049729808788956573 13530399 1 11887667390771490058 13974486 7 18338793550761970555 14359421 15 18114463457637796323 15247644 1 18335417925473671770 20156587 128 16660355958233103085 2026 5 18341901801550983799 20721686 146 8862673391527206961 20737093 207 17968084284450997146 20982279 24 17970363710407148155 21102433 48 18259698983078722490 21130935 74 17843690950648603868 212700 22 18342176666219403343 21585482 111 9079118843443821933 21895431 317 18187362103927699146 2851757 41 18341345478753400551 3991529 128 12535627193521149682 4339292 15 18333730230758695565 59848396 5 17968087604693052746 9962374 69 18273210936784978861 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 840.92 54.6 4.87 2 25.26 0.86 0.06 73.19 18.3 13.76 1.09 -8.7 1.59 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1814.665 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 466.9 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 28 34 20 47 29 35 46 60 41 22 53 52 49 62 19 4 56 33 31 61 50 7 11 42 24 26 25 39 59 13 32 38 5 55 40 18 27 37 9 58 51 2 21 48 17 43 36 44 30 23 12 16 45 57 3 8 10 54 14 6 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.08 10 -0.57 11 -0.55 12 -0.57 13 -0.55 14 -0.1 15 -0.2 16 -0.2 17 0.63 18 0.27 19 0.27 2 -0.34 20 0.27 21 0.27 22 0.41 23 0.27 24 -0.14 26 0.44 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 1.16 32 0.12 33 0.23 34 0.3 35 -0.15 36 0.31 37 -0.15 38 0.69 4 -0.34 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.57 6 -0.57 62 0.37 66 0.15 67 0.15 68 0.15 69 0.37 7 -0.81 70 0.15 71 0.15 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.81 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 11 donor 1 12 acceptor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 1 10 26 33 34 rings 6 12 33 34 35 36 37 rings 6 24 27 28 29 30 32 rings 6 39 40 41 42 43 44 rings 6 7 8 18 19 20 21 rings 44 0 0 0 0 0 0 0 1 9