36109 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 8 8 7 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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 5 8 5 9 4 6 7 5 20 21 22 23 24 25 26 27 28 10 12 11 13 14 29 15 30 16 31 17 32 18 33 19 34 18 35 19 36 37 38 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 2 1 2 1 2 1 2 1 1 1 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 -0.725 -0.4399 -3.4972 -2.6418 -1.1733 -3.4335 -4.8771 0.5778 0.2245 1.0743 -0.4844 1.3945 1.603 2.402 0.1928 2.7222 2.2801 3.2259 1.575 -2.9765 -2.7054 -1.0377 -2.4818 -3.6044 -4.1938 -5.5096 -5.3068 -4.9317 0.4418 -1.5613 1.0065 2.1564 2.7936 -0.3562 3.3639 3.3564 4.2595 2.1022 -1.5765 0.6436 -0.9514 -0.1478 -0.2214 -0.4566 -0.9387 -1.8819 1.7145 -1.6535 2.69 -2.4186 1.8177 -1.9654 3.7808 -2.7304 2.9087 -2.5038 3.8903 0.8966 -0.5362 0.1067 -0.7023 0.6242 -0.9498 -1.5841 0.0697 -1.3362 -1.2468 2.6226 -2.5957 1.0557 -1.7914 4.5458 -3.1493 2.9938 -2.747 4.7398 0.3778 1.1208 -0.1935 0.679 0.2304 -1.5683 0.2908 0.0908 0.5865 -1.1884 -0.1069 1.0809 0.7413 -1.4809 -0.6519 0.7882 0.1963 -0.4927 -0.5002 0.7213 1.7045 -0.8052 -2.0486 -1.6342 -2.1865 -0.3289 0.2899 1.3105 -1.9722 -0.228 2.0799 1.2826 -2.479 -1.1931 1.5577 0.3142 -0.7205 -0.9243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008D0D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.1478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.411 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17245268862123880136 10871710 139 18049186396540095668 10989021 7 18343023246600618707 12553582 1 18266466395274207971 12592029 89 18121218937791206011 12788726 201 17685224880355346715 13257819 37 17325212226222560623 133893 2 18268728232388975803 13681431 1 18341891883479440723 14790565 3 17187286764441424568 14840074 17 18049971632827037704 15502722 9 18339360902465448443 17357779 13 17841406182027495071 17492 54 18264511618550784236 1813 80 18200600185593104407 18785283 64 18190184679335669579 20097449 115 18339360751956950899 20645476 183 17545037568625911828 20671657 53 18339921515904166683 20905425 154 18341336570331384300 21304303 282 16747864751908214492 21344244 246 18126277777858586198 21524375 3 17763174040015390351 21665056 4 17473541833550860876 23419403 2 17970319595378570590 23557571 272 17696744463806357482 23598288 3 17324379410473043627 23728640 28 17332798856754752360 238 59 17759756641975437053 2748010 2 18124576618489942400 3060560 45 18121211249494297437 3187 122 17973972130446792296 352729 6 17834115629682625737 57210444 14 17762070125735172668 6138700 20 18339931527873542044 7164475 11 17832426393075448814 81228 2 17838901430326051411 81539 233 18193552496452506655 8272917 22 18339365296359332641 90525 40 17545320138729423840 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 374.29 5.63 5.27 1.23 4.67 6.88 0.29 -6.5 0.68 -2.53 0.44 -0.15 -0.45 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 779.917 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 213.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 19 40 26 5 23 15 31 10 42 29 39 4 16 33 21 14 35 24 17 28 38 34 20 3 9 41 11 13 43 18 25 7 8 2 30 22 6 32 27 36 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 29 0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.27 5 0.56 6 0.27 7 0.27 8 0.08 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 acceptor 1 3 cation 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings 19 0 0 0 0 0 0 0 1 1