60160129 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 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 18 17 14 17 36 4 5 9 6 19 20 10 11 21 7 22 23 8 24 25 9 26 27 28 12 13 29 30 31 14 32 15 33 16 16 34 35 18 37 38 39 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 3 10 11 21 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 4.7691 2.747 -2.4542 -3.1672 -1.6211 -4.2442 -3.7553 -3.3503 -2.5583 -0.2033 -1.6513 0.6196 0.2775 1.9233 1.5811 2.4041 4.0714 4.612 -3.6427 -2.4238 -2.0889 -5.1434 -4.5336 -4.5369 -2.896 -2.7636 -4.2461 -2.0524 -1.0972 -1.1863 -2.6788 0.2634 -0.3514 1.9543 3.3999 2.3238 3.9888 4.618 5.6339 -0.4201 -0.9448 0.1901 0.4567 1.3145 -0.5795 -1.9945 -2.1505 -0.9883 1.2722 1.3399 0.1832 2.3224 0.1442 2.2835 1.1944 -1.1581 -2.4655 1.4445 0.4768 2.2588 -0.3785 -0.4856 -2.7217 -2.219 -3.0696 -2.2649 -1.1754 0.5206 2.2653 1.3275 -0.6386 3.1773 3.1018 1.2357 -1.6698 -3.2923 -2.4518 -2.6143 -0.7371 0.3558 0.2738 -1.0287 0.8139 -1.361 -1.0757 0.3902 0.9127 0.2758 2.345 0.5634 -0.5065 0.0687 -1.0009 -0.7137 -0.0491 0.4735 -1.0046 -1.8353 0.5016 -0.7646 -2.4138 -1.3226 -1.7206 0.5008 1.0122 1.8537 2.815 2.7078 2.7271 1.1782 -0.7397 -1.6101 -1.1322 0.9315 0.1213 1.567 0.1139 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F88100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.6644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 18271525312655442290 11137873 295 18113625585898874745 11578080 2 18200577159878402841 11769659 78 18342459261306890872 11806522 49 18411701019525934288 12553582 1 18115317670064782642 12892183 10 11599736120500074391 13544653 18 18130499816382682600 13583140 156 15338264629093903882 13911987 19 17323253965833559525 14123255 52 9223232953081920742 14178342 30 17630624331009877616 14251764 38 12109228935207903838 14289901 80 16702304512422283480 14576447 43 18409451427335969454 15099037 8 18341338859037354033 15375462 189 17914066553561764427 15415430 10 18411136909883818314 15534591 1 7925622306586869872 15775835 57 8070031068820401757 15842332 3 18198087882780043800 1741750 31 10737287952299159028 18186145 218 16877937278491298577 19141452 34 18125163736271849928 193927 3 18201729461064485214 19784866 240 18201999958642714559 200 152 18343580763446608839 20281475 54 18339084787718446234 20291156 8 18412265059862998118 20645477 56 13118295745266892736 20645477 70 18114462387024575449 20671657 53 18408322211266026861 21069387 34 18410011048246546597 21452121 71 18272653458693355848 21634736 98 18337394954063069966 21731516 1 17488474138233709225 22112679 90 18200055982860817432 221490 88 18115876380421304274 22646028 28 18343585161266416143 23114952 82 17678177294247134765 23402539 116 18115028490185767962 23403322 49 18412539920896261967 23503958 8 17988081089060480226 23557571 272 16056332630172861361 23559900 14 18341600551368533552 23598288 3 17987819465686433617 27216 239 9943806703439504847 339767 52 18337941338417554618 46194498 28 17168708677390924087 463206 1 17916008243937128127 5161694 15 17676759950965617511 85463 6 17704351086967966783 9709674 26 17970626509605083779 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 359.58 8.81 2.64 1.42 5.02 0.32 -0.47 7.45 2.21 0.82 0.11 -1.19 -0.42 -1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 747.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 54 22 49 11 37 30 48 57 53 5 35 50 17 29 14 27 36 15 51 44 19 55 43 38 24 46 21 18 8 1 59 25 52 4 45 28 13 58 26 40 42 6 10 34 47 20 9 16 12 41 31 32 3 60 56 23 33 7 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 -0.14 12 -0.15 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 0.57 18 0.06 2 -0.55 28 0.15 3 -0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 4 0.14 5 0.28 8 0.14 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 11 hydrophobe 1 2 donor 6 10 12 13 14 15 16 rings 6 3 4 6 7 8 9 rings 18 1 0 1 0 0 0 0 1 3