6379834 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 35 18 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 4.4914 2.7036 -0.4297 3.4567 1.8477 1.092 3.2243 2.4756 0.744 4.8569 1.5617 0.0945 5.2682 1.3442 -1.3325 -1.8376 -2.155 -3.2419 -3.6891 -4.1068 -5.0246 -5.4424 -5.9012 4.9507 5.5507 2.3228 0.6379 0.3138 5.1937 4.6331 6.3032 0.5066 2.2234 1.1113 -1.2995 -3.2056 -2.127 -1.7491 -3.0198 -3.7626 -5.3822 -6.1252 -6.9411 2.1036 -2.6591 0.8121 -0.4476 1.3349 -0.9635 0.96 -1.4558 0.4624 -0.8792 2.7711 -1.8625 -0.9138 3.4379 -1.5853 -0.5046 -2.5217 -0.081 0.784 -0.5506 1.1866 -0.1483 0.7204 -1.8964 -0.2802 3.2934 2.8789 -2.9249 0.0682 -1.6016 -1.2576 2.9759 3.3648 4.4986 -0.0612 -2.23 -3.5334 -2.5601 1.1544 -1.2279 1.8624 -0.5113 1.0335 -0.2292 0.0535 -0.4988 -0.0828 -0.3711 -0.2188 -0.2275 -0.0695 -0.3766 0.0663 -0.5279 -0.2109 1.5284 0.8198 -0.3437 0.2872 -1.1934 0.2764 -0.7138 1.2562 -0.7244 1.2455 0.2552 -0.3342 -0.5284 -1.1125 -1.11 -0.1184 2.0037 2.0972 1.6214 1.3537 1.4659 0.683 1.1331 -1.2732 -0.7741 -2.2103 -1.4858 2.0336 -1.4959 2.0081 0.2468 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061593A00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.7271 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 17978231552372767734 10688039 33 17895195459010878028 1100329 8 18412261770113254290 11045977 3 18040161725379818403 11089746 13 17418367000308238482 11545043 162 17312830381433152217 11578080 2 17344614066461222762 11646440 116 18271810098751349400 12236239 1 17561080276857222959 12507557 5 18411140212855931627 12507560 40 18186525414734190037 12553582 1 18410569570537293150 12633257 1 18411976983563628294 12788726 201 18336550400721730328 13140716 1 18339642376935633626 13402501 40 18188204304671426709 13533116 47 17059779897556411014 13583140 156 18259708895905328979 13675066 3 18113623399734173207 14341114 176 18113627797933782129 14466204 15 18264203621739784809 14790565 3 17830459741142569884 14955137 171 18339654373001233554 15081414 286 18342464686129998246 15196674 1 18409730702724967478 15475509 35 16805316682875687018 1601671 61 18413108368528784182 17349148 13 17561091301874669889 17980427 23 17774425196499875660 18785283 64 18188495794915655452 21033648 29 17916285170305296537 21033650 10 15410078208538260523 21267235 1 18336835191260283790 21421861 104 18041547080155618056 22182313 1 18194678160041378454 23227448 37 18340770446344572255 23402539 116 17846492617649693613 23503953 91 18343294894861104042 23558518 356 17973723867819730323 23559900 14 17774734159673670460 25147074 1 18270110352759833663 33382 64 15502648249055308722 335352 9 18410855456450626886 34934 24 18412542132825219662 350125 39 18335139774447843484 5104073 3 18337667637189017794 653340 110 18055631712032993528 69474 34 18412252935613446368 7832392 63 18341328984976138286 8509985 295 18410011043978180488 9971528 1 17989212499425934414 9981440 41 17403445768378614648 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 455.48 12.14 3 1.05 6.85 1.15 -0.23 1.61 -3.07 -2.52 0.25 0.39 -0.11 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 950.654 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 1 0 0 1 1