60188826 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 50 51 52 53 54 55 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 29 10 14 45 28 29 7 8 10 17 7 8 13 30 14 31 17 32 10 11 12 33 15 34 35 16 36 37 18 19 38 39 16 40 41 42 43 20 21 22 44 23 46 24 25 23 47 48 26 49 27 50 28 51 28 52 53 54 55 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 6 7 8 13 30 1 1 7 4 6 14 31 1 1 8 4 17 6 32 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 50 51 52 53 54 55 3.8867 0.4164 -5.5794 1.9371 1.1142 -0.0647 1.0687 0.8609 4.0314 3.2934 5.0382 4.8461 -0.6522 1.5165 6.3738 6.2866 1.0015 -2.0214 0.2152 -2.5232 -2.9406 -0.2867 -1.6558 -3.2426 -3.525 -4.1291 -4.4116 -4.7136 -6.1408 -0.8378 0.9516 0.686 3.3442 5.0811 4.7991 4.7876 4.4884 2.2819 1.9529 6.474 7.2222 6.4748 7.0103 1.2843 0.7384 -3.5876 0.3877 -2.0465 -2.795 -3.2989 -4.3605 -4.8292 -6.8047 -6.7575 -5.3698 -0.1187 -0.5486 2.825 0.4497 -1.7407 0.1033 0.5941 0.3193 1.2789 0.4702 0.4077 2.3836 -1.3042 -0.3167 0.6979 2.1818 -0.8232 -1.4983 -2.3965 -2.7846 -0.3786 -3.683 -3.877 0.2893 0.0305 1.366 1.1073 1.775 3.1904 0.8846 1.6398 1.2604 1.7447 0.7214 -0.6605 2.3302 3.3785 0.1855 -1.2684 0.1202 0.4571 2.7662 2.4942 -2.3059 -1.1118 -2.9551 -4.5343 -4.8787 -0.0164 -0.4795 1.8824 1.3724 4.0429 2.3856 3.5261 -1.4865 2.7251 0.1824 -0.4155 -2.9518 -0.174 0.735 -1.377 0.4386 -0.5843 1.1913 -0.2437 0.0468 1.8547 0.5219 0.214 -2.2505 0.2291 0.0622 0.4271 0.2169 0.2599 0.4423 1.4037 -0.9817 1.392 -0.9936 0.1932 -1.0776 -0.2016 1.0458 -1.9122 1.15 2.2417 1.1734 -1.3373 0.0438 2.4559 1.5502 -0.4041 1.1689 1.1226 -0.5444 -0.0948 3.4495 0.5709 0.2672 0.5951 2.3465 -1.9153 2.3196 -1.9588 -0.9005 -1.4919 -1.7794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396689A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.4716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18409449197862768911 10675989 125 17978794502457694233 11049842 53 18116178660789758078 11135609 201 18342183233282720233 12107183 9 18261945268254035322 12293681 160 17988640757906820753 12422481 6 17023454266625349126 12597179 24 18273219690054473894 12788726 201 18046050817064680451 13583140 156 18057883748343497594 13965767 371 17822851970790792191 14251764 30 8934995979713204125 14294032 229 18412543241654964211 15163728 17 18412263900554105281 15219462 58 17981578740423864810 15439362 3 18267020557365650395 17349148 13 12463299154198889192 17492 54 15985101911897077156 18608769 82 18342740763108453283 20554085 129 18058147488978036147 20715895 44 18411418376175921704 21033648 29 18334870389271100325 21279426 13 18272662212237508222 21304303 282 18340756131377317759 22182313 1 17486802867679908622 22393880 68 15123501497948628465 23522609 53 17531539797350521564 23559900 14 18200328675488841758 23569914 2 17482786364500076224 2838139 119 18342170098518601076 3493558 16 18049726518416304136 4015057 19 14332848287632438570 4144715 1 18192719058449800664 56616090 46 18411705374406442934 57527295 17 16486977241886418107 6327066 14 18334569127802426797 6371380 46 18337963268810835694 7226269 152 18273497879486860752 7808743 9 18408881854406042001 9862522 239 17676757717466683287 9981440 41 17918279769939199030 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 569.24 12.9 3.68 1.85 7.06 2.17 0.45 -15.64 -0.8 -4.37 0.08 0.36 0.4 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1237.034 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 310 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.57 13 -0.11 14 0.28 17 0.38 19 -0.15 2 -0.68 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 4 -0.51 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.11 7 0.22 8 0.41 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 13 18 19 20 22 23 rings 6 21 24 25 26 27 28 rings 29 3 3 0 0 0 0 0 1 1