71181317 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 9 9 7 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 25 25 26 23 24 9 16 12 16 12 21 30 23 24 22 26 9 12 13 11 11 14 15 27 14 28 29 18 19 17 20 22 23 31 24 32 25 33 34 35 36 37 26 38 39 1 1 1 2 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 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 39 -6.6734 -5.0776 1.4714 2.9391 2.0651 -5.9001 6.1268 0.5406 0.4003 -2.0161 -0.8901 1.8451 -0.5866 -1.8645 -3.3409 2.6824 3.8244 -4.3967 -3.5631 3.7636 3.2136 5.0187 -5.6456 -4.8494 4.883 6.0298 -0.986 -0.5033 -2.7077 1.456 -4.2875 -2.7926 2.8614 4.1316 3.1359 3.2999 5.1418 4.8595 6.9301 -0.7734 3.1434 0.6148 -1.2802 -3.447 1.1957 1.2068 -1.5774 -0.1916 -0.4948 0.3275 -2.0588 -2.4108 -1.8655 0.0818 0.0268 0.8967 -0.663 1.3829 2.2177 -4.118 0.4436 -0.0655 1.8888 3.0339 2.4854 1.3985 -3.4851 -2.5408 -3.9432 -1.6718 2.0084 2.636 -3.7601 -5.1925 -3.9783 -0.5719 4.0662 3.0801 -1.0551 0.7658 -0.0482 0.2007 0.4791 -0.1462 -0.7476 0.233 0.0534 0.0864 -0.0171 0.2987 0.338 0.2642 0.0073 0.0311 -0.0785 -0.5065 0.4444 0.351 -0.0367 -0.6157 -0.5613 0.3472 0.2319 -0.3192 -0.1876 0.4755 0.3772 1.1188 -0.8893 0.8815 0.7901 0.4406 0.1556 -1.1192 -0.981 0.5618 -0.4335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E240500000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.4722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18409731759546262139 10411042 1 17761211021388265682 10595046 47 18341609309492151879 10693767 8 18059018268508868494 12107183 9 17693097366799430657 12390115 104 18338814406146557928 12422481 6 17022896869969586412 12730499 353 18408892849311375122 12788726 201 17489312923544916577 13540713 4 18188510032680020659 13631057 29 18198339757643841151 13785724 45 17693097362278512446 13878862 14 18117820128306905701 14257110 125 18408885174077904620 14528608 73 18413107272890253989 14739800 52 18200014235989392160 14767858 380 18270388512575205703 14790565 3 18265058101367983900 14931854 50 18273217508016304653 15183329 4 18342462547568912368 15196674 1 18339078173553433707 15664445 248 17911812275531916142 15927050 60 18410856602891331678 18335252 98 18334580179307128411 18608769 82 18266463290424277283 19611394 137 17823994535328973491 20554085 129 18059561543332404234 20612939 158 18337670794090232391 21033648 144 18187641384819322903 21033648 29 18196648725829395520 21049683 118 18048573088285027112 21065198 48 18341891841072956805 21781055 127 16342870807260204243 23559900 14 18270677700786087736 245318 6 17606134010998448668 25147074 1 18264469810912467314 283562 15 18047749587698063091 2838139 119 18341894121147073444 335352 9 18409732877133492782 3411729 13 18334010575916433786 34797466 226 17917720110362795181 350125 39 18263645065859355084 4058900 60 18260275165757401594 4073 2 18259709999759338483 474 4 18113902688340363165 5104073 3 18187087222089291307 5385378 56 18408042892763637074 59755656 215 18409173195180711348 6058803 2 18054780695029129507 636775 72 18198058282593940456 67856867 119 18339917117430231939 77188 2 17832984950079251034 9981440 41 18264488554186339746 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 495.62 15.31 3.91 0.74 6.89 2.18 -0.04 -12.42 -2.96 -4.08 0.67 0.2 -0.05 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1114.666 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 262.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 3 7 6 4 1 5 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.19 11 -0.15 12 0.41 13 -0.15 14 -0.15 16 0.62 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.37 22 0.16 23 0.5 24 0.5 25 -0.15 26 0.16 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.4 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 -0.87 6 -0.62 7 -0.62 9 0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 5 donor 1 6 acceptor 1 7 acceptor 3 3 4 16 cation 3 4 5 12 cation 6 3 4 8 9 12 16 rings 6 6 15 18 19 23 24 rings 6 7 17 20 22 25 26 rings 6 8 9 10 11 13 14 rings 26 0 0 0 0 0 0 0 1 3