71358661 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 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 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 7 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 8 38 8 4 5 6 8 5 19 20 21 22 15 16 9 10 11 23 12 24 25 13 26 27 17 18 14 28 29 14 30 31 32 33 17 34 18 35 36 37 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 3.9697 4.2421 3.1185 3.8189 3.6848 1.6373 -2.6439 3.8329 -3.1883 -3.3553 -1.1354 -4.7058 -4.872 -5.4076 1.0514 0.8369 -0.3349 -0.5494 4.8073 3.2417 3.019 4.5869 -2.8874 -2.7211 -2.9361 -3.1146 -3.0054 -5.0683 -4.9624 -5.138 -5.3508 -5.2673 -6.4857 1.6627 1.2795 -0.7758 -1.1531 4.4433 -1.5338 -1.3934 0.3563 1.5626 1.388 0.2768 0.0414 -0.9373 -1.3239 1.1907 0.1245 -1.4015 1.1028 -0.2554 0.3798 0.0975 0.3036 0.0213 1.4441 2.3578 2.0682 1.1603 0.1443 -2.128 -1.513 1.1758 2.1568 -2.3595 -1.3729 1.2751 1.8964 -0.3666 -0.3059 0.5143 0.0108 0.3844 -0.1194 -2.3903 -1.212 1.0537 -0.0911 0.4625 -1.0219 0.0512 0.4638 -0.0033 0.0086 -0.2717 0.318 0.1684 -0.1106 -0.5543 1.313 -1.077 1.4462 -0.9436 0.892 0.9205 -1.541 -1.5786 1.5312 0.5908 -1.0424 -1.3422 0.1129 -0.2211 1.2345 0.9396 -0.6951 -1.6366 -0.3651 2.2015 -2.0659 2.4361 -1.8357 -1.1466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440D8C500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 36.8536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11405975 8 18408324358691594233 11543360 7 18335706091006563769 11796584 16 18413388726640528579 12107183 9 17758954818557011865 12236239 1 17748825224911440029 12553582 1 15985109625637241505 12616999 72 18131360730240916180 12670546 56 18333725806319849321 12916748 109 17748829631147154121 13167823 11 18408039615434882947 13583140 156 18200592621812298177 13675066 3 17703783691755023030 13760787 19 18341333378711740902 13760787 5 16773802506043360153 14289901 80 18335423525171509160 14573314 32 18410293618656098205 15788980 27 17917710188887977935 15848700 24 17167579397471198884 15848702 151 18113335301685692735 16945 1 16056883533027619632 17349148 13 16271933722353954517 17834072 33 18261110794267235967 17844677 252 18333456439046012525 18186145 218 16226047811992119668 18222031 100 15913331307663590513 19026448 4 18410294726420199713 19026448 5 18407762542525129721 19784866 240 18199475381192916726 200 152 16056878036028461513 20645477 70 18341334422684355326 22485316 2 18412543249326773419 23402539 116 18340762668427804933 23536379 177 18407758123330771409 23557571 272 18411422795729034957 23559900 14 18411701002092740728 26918003 58 18130785642140372794 29717793 49 18408598154699211919 300161 21 18411976996438038916 3004659 81 18412546492238221358 3286 77 18040990705702304218 34797466 226 18198356223925871317 4072396 5 16845006814744348999 4214541 1 18409166589273291221 4340502 62 18341045328588480138 465052 167 17418099857442332847 474 4 17024034941550443100 4990 188 18187365410999249330 5104073 3 18411139143061032801 5281201 14 18334296469839472580 5374978 207 17703788124229773184 542803 24 17894912945078894501 633830 44 16950286216981840349 69090 78 17967249827464614627 7164475 11 17988089868169000456 7495541 125 18059570343013608881 77779 3 18408604777301476553 90127 26 18040443178581122385 960060 61 17677062261003196086 9971528 1 17458063772386115420 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.69 11.29 1.47 1.16 5.68 0.15 0.1 1.11 -1.3 -0.51 -0.08 -0.67 0 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 761.813 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 199 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 25 18 15 16 17 22 21 12 24 2 19 23 20 4 5 8 11 3 10 9 7 14 6 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.65 11 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 0.1 22 0.1 3 0.03 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.2 5 -0.2 6 -0.03 7 0.14 8 0.72 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 acceptor 3 1 2 8 anion 6 6 11 15 16 17 18 rings 6 7 9 10 12 13 14 rings 18 0 0 0 0 0 0 0 1 1