60190912 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 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 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 23 24 25 25 26 27 27 28 28 29 29 30 31 31 31 10 13 48 26 31 6 8 10 17 7 13 32 8 14 33 17 34 10 11 12 35 15 36 37 16 38 39 40 41 18 19 16 42 43 44 45 20 46 21 47 22 49 22 50 23 24 25 26 27 28 29 51 30 52 30 53 54 55 56 57 2 1 1 1 1 1 1 1 3 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 1 2 1 2 1 1 1 1 3 1 1 2 2 1 1 1 1 2 1 1 1 1 1 6 4 7 13 32 1 1 7 6 14 8 33 2 1 8 4 7 17 34 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 5.9233 2.6526 -6.4291 3.9717 2.0183 3.0301 2.177 3.0599 5.8144 5.257 6.5393 6.8595 3.6735 0.6604 7.9555 8.1968 2.4822 0.0568 -0.1087 -1.316 -1.4816 -2.0853 -3.4917 -4.6742 -6.0822 -6.9218 -6.6134 -8.2924 -7.984 -8.8236 -6.0243 2.652 2.3532 3.4787 5.0345 6.5713 6.0426 6.7899 6.7553 4.2558 4.3291 8.0036 8.691 8.4337 9.0176 0.6102 0.3524 3.0929 -1.7735 -2.068 -5.9729 -8.9531 -8.3977 -9.8908 -5.6173 -5.247 -6.8831 -1.2711 -3.6022 1.0676 -0.4506 2.0929 -1.5493 -0.6413 0.5381 1.0542 -0.3346 1.2669 1.2744 -2.7594 -0.5419 1.7025 1.0865 1.4005 -1.3655 0.3717 -1.2756 0.4616 -0.3618 -0.2701 -0.1929 -0.101 0.5247 -0.6483 0.6034 -0.5694 0.0565 2.4336 -1.7639 -0.8709 1.0837 1.8056 0.3478 2.0294 2.3072 0.6173 -3.3291 -2.4865 2.7961 1.3768 0.0208 1.5724 -2.1046 1.0162 -4.373 -1.9275 1.1785 -1.1397 1.0886 -0.9953 0.1177 2.707 2.5842 3.078 0.9317 -1.1816 -1.6111 0.0432 1.3165 -0.0262 -0.9203 -0.4961 0.4208 0.4936 -0.9129 1.5156 -0.6629 -0.6657 -0.5523 0.8139 0.5093 0.2845 -1.3864 0.5141 -1.1568 -0.2065 0.0283 0.2257 0.4603 -0.4612 1.6283 -0.2146 1.8749 0.9535 -1.5594 0.9792 -1.9859 -1.3496 0.5564 -1.5106 -1.5225 1.8809 2.3847 0.0684 -1.4976 -0.4856 -1.2936 0.716 1.3491 0.8521 -2.13 -1.5787 1.2546 -1.7268 2.357 -0.9281 2.7843 1.1455 -2.5368 -0.8038 -1.3462 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670C000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.0888 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261111881115663843 10162869 55 18270955847758885847 10165383 225 18341896320887376988 10299344 5 13551191087326412961 10533779 47 18260835847525434266 10625338 86 18343298167473690337 106641 1 17458346376628020536 11181472 205 16772968999336670603 11315181 36 17346881157650983651 11456790 92 18261380145121515608 12664476 115 18335136502073394129 14118638 360 17988649549446282481 14251764 18 18261110798520044175 14849402 71 18272934968045960697 15183329 4 17060339622189229385 15247644 1 13262398882588339441 15419008 47 18334292055468264733 15419008 91 17822279163887784485 15439362 3 17414138433713895264 1577012 14 16845573093898668567 15840311 113 17749677385252181500 16090146 7 15266791025595537279 1754911 235 15985386690062555465 18608769 82 18187363246868553509 19315958 150 18409736157444755258 19841028 212 14635415066638564912 20157964 124 18272090478580276134 20505436 4 17418371407135108654 21130935 74 17531524278805239659 21315759 40 14490194908294723043 22224240 67 18410009961551625570 23576562 1 15266478764968326161 24771293 8 18334575759036305047 25269216 80 15410883086422179525 3092352 35 16917349238466218847 3178227 256 18409450301453242080 4073 2 18335425685894201491 4403749 210 18127406976654038418 49967989 163 15912463844940191381 5758199 1 18131353024494879207 59521099 67 12396587359488653230 59682541 35 18334298699554870099 6081469 158 13182748035035489520 636775 72 18262234410281229981 70251023 43 17558565612661865686 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 610.4 28.16 2.21 1.45 22.29 1.02 0.14 -10.83 7.99 -2.62 -0.71 1.02 -0.21 2.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1314.677 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 42 22 40 44 24 11 31 15 39 47 6 38 14 16 33 2 36 46 35 23 10 45 12 27 30 19 18 5 13 28 48 32 34 9 20 29 41 8 7 25 17 26 21 4 43 3 37 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings 31 3 3 0 0 0 0 0 1 1