56846667 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 8 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 1 2 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 14 15 15 15 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 12 11 16 4 16 37 18 38 25 7 8 14 15 11 26 27 12 28 29 10 11 12 13 17 30 16 18 31 32 33 34 35 36 19 20 21 22 39 23 40 41 42 43 24 25 24 44 45 2 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 10 9 13 17 30 3 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 1.2797 1.3473 -0.4623 -1.5821 -2.6836 3.6014 3.235 3.2597 1.1589 -0.2668 1.8357 1.8409 -0.6823 5.1121 2.8509 0.1866 -1.244 -1.7307 -1.4337 -1.9502 -2.9363 -2.3294 -2.8463 -3.0356 -2.5248 3.9347 3.3554 3.3908 3.9229 -0.2543 5.4108 5.393 5.6994 3.1257 1.7639 3.0976 -0.1001 -2.3385 -0.8865 -1.8138 -3.0596 -2.8708 -3.8329 -3.3963 -3.7375 -1.2135 1.9646 3.5185 3.7277 -2.9886 -0.9305 0.509 -1.1276 0.3276 0.709 0.9253 -0.7237 1.9233 -1.1445 -1.9581 2.451 -0.4402 2.7733 -0.9643 -0.9671 2.7567 -2.0153 -2.0179 -2.5422 -2.5524 1.2218 0.6129 -2.1804 -0.5289 0.9803 -2.1583 -0.9992 -0.4415 -2.9822 -1.8753 -1.8261 4.1552 4.325 -0.5582 -0.5689 3.7229 1.9899 2.56 -2.4278 -3.3613 -2.4621 1.1247 1.4078 0.7073 3.0279 0.3391 0.7445 -1.1418 -0.6566 -1.0382 0.3516 -1.4815 -0.2895 0.5444 1.2115 0.8209 -0.8213 -0.2821 0.4575 -1.9028 -1.1485 0.6548 -1.7054 -0.4267 1.9644 0.2871 1.8315 -1.4204 -1.7787 -2.1032 0.2547 1.5936 -0.0571 0.9337 1.1162 2.2712 2.105 1.0107 1.3056 -2.9045 -1.6484 -1.9256 -0.5523 -2.5474 -0.289 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0363694B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 52.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17768265852530741232 10764073 3 13821480573001630550 10906281 52 17916866799051044428 11578080 2 16053458640554603041 11582403 64 15309192738480831149 12035758 1 18201160962514334457 12156800 1 16311686401800305659 12160290 23 18194138338497285029 12363563 72 18339353179750610798 12553582 1 18198635504174261062 12788726 201 18338789014347396195 13134695 92 18124586741643346165 13135754 10 17974323990915539282 13140716 1 18130495401309822192 133893 2 17694785520658915887 13583140 156 17751089015746983648 13681431 1 18049449432842688789 13965767 371 17558570228959716537 14790565 3 17476630353282696105 14844126 61 18127105538474118034 15420108 30 17342377715776899461 16945 1 17772459097805673564 20197701 30 17831008036239659629 20567600 347 17620760483754690909 20600515 1 16953625519716192373 21033648 29 17057841497079420835 21049683 118 17693343691331742376 23419403 2 17760880325373570044 23559900 14 17532636014178659806 2748010 2 17916283078651487124 3380486 145 17988929963423639471 3383291 50 17480300067713531055 35225 105 18124330319237448515 404807 78 17895183352748369181 539174 4 17127610122434532857 550186 83 15953107201887581665 57527295 17 17904157642919105423 5845 1 8067446069781207861 59554788 281 17903361407247285380 7097593 13 17835546068857362131 81228 2 18338806615181501565 8988823 20 17545054049070165419 9709674 26 17773304644138682972 9981440 41 17486189138359931086 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 488.69 6.3 4.32 2.1 6.11 2.76 0.32 -4.25 0.5 -4.48 2.16 -1.18 -1.54 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1078.164 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 261.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 7 9 4 11 3 6 8 12 5 10 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 -0.15 2 -0.62 20 -0.15 21 0.14 22 0.07 23 -0.15 24 -0.15 25 0.48 3 -0.45 37 0.4 38 0.4 39 0.15 4 -0.5 40 0.15 44 0.15 45 0.15 5 -0.56 7 0.14 8 0.06 9 -0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 3 donor 1 4 donor 1 5 acceptor 3 2 3 16 cation 3 6 14 15 hydrophobe 5 3 4 13 16 18 rings 6 17 19 20 22 23 24 rings 6 2 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings 25 1 0 1 0 0 0 0 1 34