51753525 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 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 31 13 16 21 31 6 13 43 12 15 16 7 8 32 9 33 34 10 35 36 11 37 38 11 39 40 41 42 13 14 44 17 18 21 45 46 19 22 25 23 47 20 48 49 26 50 51 27 24 52 24 53 28 54 55 56 29 57 58 30 59 60 61 62 63 64 65 31 66 67 2 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 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 12 5 14 13 44 2 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 -0.5825 1.8467 3.2846 -2.2435 1.2281 -3.2448 -4.1191 -4.0961 -5.0714 -5.0485 -5.9154 -0.1182 -0.9861 -0.6859 1.5149 2.1276 -0.452 -1.4535 3.5118 4.4272 2.1138 -0.9853 -1.9871 -1.7529 0.3665 5.8182 1.7226 -2.324 6.7425 2.717 3.6448 -2.7119 -4.7113 -3.4915 -3.4567 -4.6881 -5.7306 -4.5049 -4.4742 -5.6895 -6.535 -6.6007 -2.4897 -0.1013 0.6605 2.263 -1.6546 3.4022 3.9982 4.512 3.9831 -0.8075 -2.5834 0.5873 1.3314 -0.1753 5.7428 6.2586 0.8561 -2.4674 -1.6526 -3.2907 6.3473 6.866 7.731 2.7572 4.5682 2.1597 2.3041 -1.5232 1.6396 0.5811 2.5656 3.0769 1.9322 2.0058 0.8629 1.3984 0.5 1.513 -0.8974 -0.3631 1.5225 -1.8335 -1.2459 1.5436 2.601 -1.6395 -3.1182 -2.5304 -3.4667 -1.4833 2.5719 -2.9565 -4.8398 3.596 -3.6971 -2.7797 3.4226 3.9302 3.4446 1.4929 2.7178 2.448 1.2141 -0.001 0.5034 0.59 2.1594 1.0301 0.8419 -0.5209 0.08 -0.5531 1.7667 0.5785 2.4269 3.5962 -3.8509 -2.7896 -2.3685 -1.052 -0.7774 2.7745 1.5742 -3.3487 -5.1265 -5.5817 -4.8873 4.6098 3.3995 3.5589 -4.7665 -2.856 1.3684 -1.2041 0.1014 -0.1696 0.2199 0.3108 -0.8393 1.4163 -1.3709 0.881 -0.2544 -0.3331 0.4039 -0.2431 1.2975 -0.2915 -1.2502 0.8683 0.3441 -0.2754 0.7816 -1.146 0.9725 -0.0347 -2.4495 0.3569 0.8485 0.0768 -0.2822 0.1658 -0.2699 0.7414 -0.4847 -1.6601 2.1913 1.9031 -2.1268 -1.8748 0.5256 1.694 -0.6585 0.1389 -0.9438 -1.3756 1.9574 1.9629 1.6803 1.4108 0.2314 -1.3555 -0.149 -1.9297 1.8433 -3.0565 -2.1673 -3.0873 1.4316 0.2449 1.3582 1.1241 -0.3688 -0.4341 -0.1621 -1.352 0.1862 0.0184 -0.825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315B23500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.7812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18197486535818782477 1100329 8 18339077077925680506 11513181 2 18343585140240557959 12058002 1 17199971967766841386 12788726 201 18049429633064663602 12930653 34 18337394966963653122 13140716 1 18268440036083858857 14790565 3 18338801083026019824 15439362 3 18336824174411161596 15927050 60 18411981381668466918 17349148 13 17985547750130086529 20028762 73 18056748841996334727 20642791 105 18193833979993362872 21033648 29 17095804309450533189 23559900 14 17904193738156504681 283562 15 18121496027722449218 4409770 3 18267301126699945013 6669772 16 18408887321624784716 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 610.4 11.03 6.11 1.36 4.23 4.12 0.41 -14.95 0.09 1.46 0.33 -0.64 0.17 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1274.493 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.7 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 109 45 51 69 106 65 30 23 5 55 44 117 87 19 32 118 40 119 47 100 4 113 57 43 42 82 21 120 50 105 86 98 97 110 54 80 115 31 38 53 41 6 36 103 108 8 20 29 28 92 88 70 64 78 83 112 10 96 121 61 16 90 48 94 14 72 71 12 26 75 2 15 104 76 67 116 77 102 52 101 81 27 60 59 24 18 17 56 63 107 85 34 13 66 11 58 73 84 37 74 3 62 25 35 9 89 91 22 33 99 93 111 79 95 46 114 68 49 7 39 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 12 0.5 13 0.57 14 -0.14 15 0.48 16 0.57 17 -0.14 18 -0.15 19 0.06 2 -0.57 21 -0.04 22 -0.15 23 -0.15 24 -0.14 25 0.14 27 -0.15 28 0.14 3 -0.28 30 -0.15 31 -0.01 4 -0.73 43 0.37 47 0.15 5 -0.66 52 0.15 53 0.15 59 0.15 6 0.3 66 0.15 67 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 donor 5 3 21 27 30 31 rings 6 14 17 18 22 23 24 rings 6 6 7 8 9 10 11 rings 31 1 1 0 0 0 0 0 1 2