46495079 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 8 8 8 7 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 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 6 7 7 7 8 9 10 11 11 11 12 12 13 13 14 15 16 16 17 17 19 19 20 20 21 21 21 22 24 25 25 26 26 27 27 28 29 30 30 30 31 31 31 9 10 18 27 31 5 12 15 6 14 8 18 37 22 15 23 23 45 46 13 14 16 17 18 23 19 32 20 33 24 34 24 35 22 25 26 30 36 28 38 29 39 28 29 40 41 42 43 44 47 48 49 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 -1 7 22 30 21 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 6.6987 -0.1743 -8.6054 3.3563 2.7275 1.4219 -1.1703 -2.4144 5.3278 6.9484 5.4584 2.4734 2.8333 1.2495 4.7587 3.0039 3.0107 -0.0416 3.3519 3.3588 -4.7942 -3.4267 5.7385 3.5293 -5.8629 -5.0064 -7.3559 -7.1437 -6.2872 -3.3117 -9.6521 2.869 2.8813 3.4848 3.497 3.8003 -1.0645 -5.7278 -4.1914 -7.927 -6.447 -2.9663 -2.5999 -4.2538 6.1918 4.5118 -9.4862 -9.8059 -10.576 -0.0358 1.2062 1.0585 -1.074 -2.2601 -2.0148 -0.8837 -0.355 0.2282 -1.4089 -3.2913 -0.0389 1.3574 -0.6591 -0.9754 2.0692 1.9958 -0.0431 3.4194 3.346 -0.5823 -1.1712 -1.9652 4.0578 -1.265 0.6515 0.5203 -0.7137 1.2028 -2.6831 0.3075 1.5862 1.4553 3.9735 3.8431 5.1091 -1.8914 -2.2119 1.1985 -1.2932 2.1636 -3.0144 -3.0075 -3.1816 -3.993 -3.6584 0.1913 -0.6535 0.8826 -0.0018 -0.0409 0.1592 0.022 0.0562 0.0451 0.0036 0.0015 -0.0127 0.0418 0.0954 -0.0118 -0.0532 0.0035 0.023 1.1342 -1.2805 -0.0188 1.0944 -1.3205 0.0592 0.0226 0.0557 -0.1331 -0.5221 0.674 0.1265 -0.4885 0.7077 0.0125 -0.4543 2.0992 -2.2152 2.0189 -2.2762 -0.1642 0.0076 -1.0366 1.1405 -0.9651 1.1896 -0.9708 0.7779 0.2494 0.1186 0.1042 -1.5307 0.0483 -0.3336 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C5756700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.7019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.891 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267021858767446139 10162869 55 18343011208382242735 10411042 1 18194119608910375850 11135609 127 18271801384511027825 11475781 23 14692022302139872305 11719270 70 17703790297283512239 12107698 1 18410572859970512761 12166972 35 18343582919626018312 12664476 115 17967527957384709485 13878862 14 18337093644990917709 14117953 113 18343869891812727846 14170010 4 18410854374224259008 14400156 266 18130525041712666212 14849402 71 18409733993129345732 15183329 4 17989216958045365457 15347591 1 18265898149599782115 15419008 47 17313380111219079613 15439362 3 18192433189811561004 15840311 113 17703785934371595120 16087824 20 18410576150395262670 16120349 18 18409445904145098845 18335252 98 9727630618859568437 19053607 189 18049154772359382992 21315763 28 18413106169927593099 22311459 1 18409448046706694546 23559900 14 18412257358934019203 24771293 8 18200013175934050040 249057 25 17917722283822124929 249057 3 18412546504754092070 255183 451 17984992496917316150 3004659 81 18411133632612632459 3103668 31 18045220436466330564 3178227 256 18335138674582813682 335352 9 18411421704448450798 335507 130 18060699512118850119 350125 39 18409731776978773740 397830 11 17532106062965343529 4073 2 18115591585451088258 4144715 1 17970074554862957747 44555599 121 18272379646719224673 5104073 3 18188489202462421579 67856867 119 18341894133789005401 9962374 69 18411128152208586191 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 580.51 23.76 3.69 0.85 46.54 2.11 0.05 -1.01 0.76 -7.61 0.05 -0.28 0.58 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1269.775 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.1 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 10 2 9 6 4 11 7 3 5 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 0.24 10 -0.41 11 -0.88 12 -0.2 13 0.05 14 0.14 15 0.21 16 -0.15 17 -0.15 18 0.72 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.3 23 0.37 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.06 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 0.65 40 0.15 41 0.15 45 0.4 46 0.4 5 -0.42 6 -0.23 7 -0.37 8 -0.51 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 11 donor 1 2 acceptor 1 3 acceptor 1 7 donor 1 8 acceptor 3 10 11 23 cation 3 4 9 15 cation 5 1 9 10 15 23 rings 5 4 5 6 12 14 rings 6 13 16 17 19 20 24 rings 6 21 25 26 27 28 29 rings 31 0 0 0 1 1 0 0 1 4