70596142 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 17 9 9 9 8 8 8 8 8 7 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 6 -1 8 -1 10 1 1 2 3 4 5 5 6 7 8 9 10 11 11 11 12 13 13 14 15 15 15 16 16 17 18 18 19 19 19 20 21 21 22 23 24 24 27 27 20 26 26 26 13 18 10 10 25 25 12 12 14 15 16 14 17 28 24 29 30 17 25 31 20 21 22 23 26 22 23 32 33 34 27 35 36 37 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 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 2.4494 5.3819 5.6011 6.4487 0.4726 -4.3617 -5.0786 -4.9557 -4.218 -4.214 -1.909 -3.017 -0.6718 -0.7363 -1.9421 -2.9523 -1.7798 1.6713 4.0673 2.6697 1.8708 3.8678 3.0688 -1.2014 -4.1059 5.3481 -1.7739 0.1133 -2.9613 -1.4672 -1.7229 1.1079 4.6502 3.2051 -0.1303 -1.1803 -2.8361 -1.8134 1.0563 1.7292 -0.1709 -1.9644 1.7119 0.9416 -2.336 -1.5436 1.005 0.8042 0.2443 -1.2401 0.062 2.1963 -1.0575 -1.7998 -1.3347 -0.0583 -1.1997 -0.8311 -0.5616 -0.1929 3.1813 -1.68 0.624 4.228 0.5029 2.5455 2.1954 -2.8152 -0.9367 -0.4534 0.1902 3.0379 4.9061 4.4252 2.8535 -1.9877 0.0683 -0.5442 0.5817 -0.9984 0.9282 -0.3015 -2.2829 0.0246 0.8017 0.1658 0.4453 0.9415 1.3457 -0.3306 -0.1908 0.2916 -0.3499 1.2563 -0.9936 0.9356 -1.3146 0.4814 -1.0092 -0.6935 -0.124 1.4572 1.5441 2.3368 -0.5761 -1.7605 1.6834 -2.3221 0.3596 -0.7272 -0.031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435362E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.3612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.891 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18341894078033551834 10670039 82 18410579483590727100 10871710 139 18337116670126007217 10906281 52 18053386501516674649 11089746 13 18187363247174456806 11640471 11 18114754737169807002 12166972 35 17895758529254434652 12236239 1 18260828198605215706 12553582 1 18200300143789550615 12788726 201 18410004425486182131 13583140 156 16443065044938091643 13782708 43 16917352558544822382 14739800 52 18338501029044472824 14790565 3 17911807873448803137 14840074 17 18338530638116819041 15183329 4 18339375067964111622 15575132 122 18335990748781407373 15961568 22 18198614639766949832 20511986 3 18114169792372702485 20715895 44 17465927278001550213 21049683 271 18043812207384860223 21133410 230 16094059425754240816 21403212 168 7997152127023178079 21792964 463 17386868131098409901 21857420 4 15330903699287972230 21864079 5 18118131277280917496 22907989 373 18198047102434586501 23402539 116 18342177782156538902 235170 7 17417824932712644484 23557571 272 17917997195756581807 23559900 14 17986947449633606474 255183 451 17553193712181016799 2838139 119 18260830419234929780 469060 322 18340225062949920803 474 4 17603877701964071082 59755656 520 17676496055216852666 6823239 73 17704063010890221592 7808743 9 18270404867104202728 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.37 12.17 3.25 1.72 9.35 3.37 0.35 1.07 -4.42 -3.39 0.29 0.95 -0.66 -2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.125 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 39 35 34 26 19 37 12 40 32 20 21 23 17 38 4 24 36 28 13 11 15 25 29 6 8 9 33 30 14 31 18 5 22 27 16 3 10 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.91 11 -0.14 12 0.13 13 0.08 14 -0.15 15 0.28 16 -0.18 17 -0.15 18 0.08 19 -0.14 2 -0.34 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.29 25 0.98 26 1.16 27 -0.3 28 0.15 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.34 5 -0.17 6 -0.52 7 -0.52 8 -0.9 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 27 hydrophobe 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 25 anion 6 11 12 13 14 16 17 rings 6 18 19 20 21 22 23 rings 27 0 0 0 0 0 0 0 1 1