4149585 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 16 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 7 8 9 7 8 10 7 9 11 8 9 12 13 24 25 14 26 27 15 28 29 30 31 32 33 34 16 17 18 35 36 37 38 19 20 21 39 22 40 23 41 23 42 43 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 15 12 17 16 18 35 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 4.4918 2.7029 -0.4296 3.4565 1.8478 1.0917 3.2244 2.4751 0.744 4.8565 1.5622 0.094 5.2737 1.344 -1.3329 -1.8379 -2.1555 -3.2421 -3.6898 -4.1063 -5.0258 -5.4423 -5.9022 4.949 5.5488 2.3231 0.6394 0.313 5.2026 4.641 6.3088 0.5059 2.2222 1.1113 -1.2998 -3.206 -2.128 -1.7494 -3.0208 -3.7614 -5.3841 -6.1248 -6.9425 2.1031 -2.6593 0.8129 -0.4479 1.3351 -0.9633 0.9598 -1.456 0.4629 -0.8799 2.7715 -1.862 -0.9178 3.4426 -1.5844 -0.504 -2.5202 -0.0801 0.7855 -0.5519 1.1863 -0.151 0.7181 -1.8963 -0.2814 3.2917 2.8781 -2.9245 0.0632 -1.6057 -1.2627 2.9836 3.3726 4.5028 -0.0611 -2.228 -3.5321 -2.5584 1.1573 -1.2298 1.8624 -0.5157 1.03 -0.2268 0.053 -0.4979 -0.0819 -0.3696 -0.2186 -0.2259 -0.0693 -0.3757 0.0672 -0.5256 -0.2113 1.5228 0.8147 -0.3442 0.2871 -1.1946 0.2764 -0.7129 1.2555 -0.7233 1.2451 0.2557 -0.336 -0.5299 -1.1124 -1.1097 -0.1193 2.001 2.094 1.6112 1.3505 1.4626 0.6739 1.1333 -1.2747 -0.7758 -2.2113 -1.4844 2.0321 -1.4941 2.0072 0.2475 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F515100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.7478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17977950073101089774 10688039 33 17895195459010878028 1100329 8 18411980295136543634 11045977 3 18040161725385086659 11089746 13 17418367000308238482 11545043 162 17313111856404568657 11578080 2 17344614066461222762 11646440 116 18271810098751349392 12236239 1 17561080276857222959 12507557 5 18411140212861193387 12507560 40 18186525414734190037 12553582 1 18410569570537293150 12633257 1 18411976983563628294 12788726 201 18336550400721717344 13140716 1 18339642376935633626 13402501 40 18188485779648143845 13583140 156 18259708895905328979 13675066 3 18113622300206714687 14341114 176 18113627797933782129 14466204 15 18264203621739784809 14790565 3 17830459741147851124 14955137 171 18339654373001233554 15081414 286 18342464686129998246 15196674 1 18409730702724967478 15475509 35 16805316682875687018 1601671 61 18413108368528784182 17349148 13 17560809826897959233 17980427 23 17774425196499875660 18785283 64 18188495794915655452 21033648 29 17916284070820003537 21033650 10 15481855431432336211 21267235 1 18336835191260283790 21421861 104 18040981961407580384 22182313 1 18194678160041378462 23227448 37 18340770446344572255 23402539 116 17846492617649693613 23503953 91 18343294894861104042 23558518 356 17974004247600853507 23559900 14 17774735259174735764 25147074 1 18270110352759833663 33382 64 15574987318069947314 335352 9 18410855456445352134 34934 24 18412542132825219662 350125 39 18335139774442568740 5104073 3 18337949112165728450 653340 110 18055631712032993520 69474 34 18412252935613446368 7832392 63 18341328984976138286 8509985 295 18410011043978180488 9971528 1 17989212499425934414 9981440 41 17403445768373339896 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 455.48 12.14 3 1.05 6.84 1.16 -0.23 1.6 -3.07 -2.53 0.25 0.4 -0.11 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 950.83 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 261.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.38 10 0.3 11 0.3 12 -0.15 15 -0.14 16 -0.18 17 0.14 18 0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 28 0.15 3 -0.57 35 0.15 39 0.15 4 -0.42 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.42 6 0.03 7 0.5 8 0.62 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 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 6 18 19 20 21 22 23 rings 6 4 5 6 7 8 9 rings 23 0 0 0 1 0 1 0 1 1