1369587 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 35 8 8 8 8 7 7 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 2 2 3 4 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 24 24 24 25 25 25 23 15 24 9 11 19 40 7 9 10 11 26 9 11 12 17 18 13 27 14 16 15 28 19 20 29 21 30 22 31 20 32 23 33 23 34 25 35 36 37 38 39 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 9 11 12 13 27 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 40 6.5503 -4.4852 0.1746 0.8492 -5.157 2.0716 2.241 0.054 0.7171 3.0933 1.0516 -1.2693 -2.2785 -2.9088 -3.876 -2.6155 2.8141 4.4147 -4.213 -3.5826 3.8424 5.443 5.157 -3.6483 -4.4396 3.152 -1.6578 -2.6524 -2.1328 1.831 4.6878 -3.8355 3.6041 6.4621 -2.7684 -3.3126 -3.8298 -5.326 -4.795 -5.2583 -3.1124 -1.2902 -0.324 4.1074 -1.4326 0.9359 2.2545 1.9762 0.6887 0.0123 2.9585 2.2123 1.2658 0.4293 -0.479 1.1938 -1.2807 0.3636 -0.5507 0.2856 -2.2102 -0.5659 -1.8529 -2.1739 -3.4115 2.6182 3.1947 0.491 1.8389 -1.6467 1.3513 0.2401 -3.2095 -0.2719 -2.4682 -1.6648 -4.1078 -3.1439 -3.9216 -1.3413 -0.4924 1.0745 -0.4893 1.0365 -1.6187 0.184 0.6334 0.2358 -0.0864 0.0297 0.6937 0.1224 -0.3257 0.5957 0.1653 -1.6775 -0.4268 0.3289 -1.1865 -2.1078 -0.5821 0.1737 -0.2819 1.818 2.1836 0.8794 0.3821 1.6511 -2.4077 -0.6831 0.6861 -3.1637 -0.938 0.4118 1.2322 2.728 2.7661 2.7682 1.2822 -2.5818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0014E5F300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17272259591715885927 11049842 53 16160131918456838693 11796584 16 17967523571536940514 12107183 9 18059303063521354001 12342043 65 18042978751500743115 12363563 72 18342176635437233052 12403259 118 12391216223821828202 12422481 6 16844739607939036110 12623949 98 17904787792052353387 12788726 201 17836917910975413008 13103583 49 16272210786135625290 13402501 40 18334020514170407795 13544653 18 18341611490908595284 14251740 79 17749118754944005578 14950920 106 17844266209809867787 15352361 1 18343014467692623612 15510800 12 18334853947999673891 17138139 8 17675928694769771402 17780758 139 17202760384935851952 17870717 6 17748825198725061007 1813 80 17917718997782162420 18927931 339 18057605374148441846 20693207 138 18113897212663346661 21307412 95 18186516623290271351 21315759 227 18260266356368234842 21401589 2 11815633964815437091 21796203 349 18058192646522979970 221490 88 18409450327413086224 22950370 63 18273214166937488660 23379529 103 18042697263233117291 23559900 14 17968370255905076989 25025965 108 17698415773163539278 314194 84 18272087236106431188 329604 57 18335146388581122878 4015057 19 18270101535856535221 4073 2 18335704884716859194 46194498 28 17895748612149120380 484985 159 18261684671050261491 5104073 3 17986947450307937624 5365585 94 18337398132070070914 5486654 36 18340778052494270153 58260988 647 18268421499512022119 6371380 46 18335139748947032673 6431902 208 18340768131394356598 6669772 16 17910114943522790068 7970288 3 18272642433554836646 9709674 26 18336537330941108421 9862886 166 18040155128204601978 9980921 52 17913483829944423183 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 486.99 13.57 3.97 1.56 11.5 0.53 -0.15 -14.86 -1.77 0.07 2.2 -2.85 -0.77 3.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1043.486 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 275.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 3 5 6 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.12 11 0.62 12 -0.18 13 0.03 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.28 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 40 0.45 5 -0.53 6 -0.18 7 -0.43 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 7 8 9 11 rings 6 10 17 18 21 22 23 rings 6 13 14 15 16 19 20 rings 25 0 0 0 1 1 0 0 1 6