70888564 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 53 8 8 8 8 8 8 8 7 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 2 2 3 3 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 18 19 21 22 22 23 23 23 24 24 25 27 27 28 28 28 29 29 30 31 32 33 33 34 35 35 35 21 24 26 21 32 20 26 30 51 32 34 13 14 20 15 25 33 34 52 13 15 16 36 37 15 19 22 23 18 19 21 20 24 38 26 25 27 28 39 40 41 42 29 30 43 44 45 46 31 47 31 48 33 49 50 35 53 54 55 1 1 1 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 21 1 17 3 26 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 -3.77 -4.6888 -3.4976 -0.9392 -5.7686 7.3559 -3.2532 -1.2514 0.1926 1.9405 -3.5151 2.367 1.5699 0.1748 1.5428 3.7191 -2.215 -2.2245 -0.9635 -0.94 -3.4952 4.1955 4.6185 -3.491 3.266 -4.7392 5.5651 5.3714 3.761 6.0273 5.1253 -3.3684 -3.3804 -2.4342 -2.8576 1.8205 1.6173 -0.9679 5.3233 4.0507 -3.585 -3.4992 6.2981 6.006 6.0122 4.6723 3.0771 5.4741 -2.4468 -4.2352 7.8351 -4.4557 -3.6418 -2.0015 -3.2325 0.0838 2.301 -1.0287 4.2495 0.3359 -1.9232 -0.1306 -3.8154 2.2497 -0.8658 -3.4954 1.4697 2.7222 0.8922 0.397 1.2466 0.9898 2.3092 0.2454 3.0425 0.2782 -0.0586 2.3917 3.0956 -1.0911 0.9594 -0.3505 2.909 -2.3756 -1.6474 -2.6594 -1.0968 -2.5161 -4.0675 -5.0462 3.4852 3.1334 -0.815 2.1104 3.2246 3.6765 3.7982 0.4115 2.1479 3.7498 3.2647 -3.1878 -3.6757 -2.6927 -2.6333 -1.1051 -3.758 -5.707 -5.6569 -4.498 2.8308 0.0137 0.1691 -0.3604 -0.0698 -0.0902 -1.9352 -0.2194 -0.1074 0.3179 -0.6658 -0.1981 -0.3577 0.166 0.1102 -0.3073 0.4221 0.1591 0.4281 -0.1305 0.7326 -0.1008 -0.6386 0.1596 0.2117 0.1858 -0.1989 0.5836 0.4116 0.0071 0.312 -1.1881 -1.7054 -0.0049 1.0575 0.3853 -1.3705 0.6543 -1.4302 -1.0704 1.083 -0.6803 -0.4466 1.0458 0.2988 1.3488 0.6518 0.4748 -2.248 -2.3773 -0.3069 -0.3855 0.6773 1.3572 1.926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0439AC7400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.0495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.288 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338800126334989722 10305334 12 18271529702497667167 10483366 6 18268410397057823095 10622 236 18057867225277750247 11136131 41 18190447433525695058 11227688 84 18046367471896108352 11524674 6 16988270972135264445 14117953 113 18341331072599120525 14659021 117 18337095826644016626 14790565 3 18267869376538196529 15001296 14 18335977644973070954 15250474 111 18411693297085299366 15274700 242 17898839163452304922 15320467 1 18337954472222187786 15361156 5 18114475482844617388 15484559 13 15799565711448222885 15799311 1 18338812181786112750 16112460 7 18272943729557016378 16628084 112 18264197016544502191 17492 89 18194963174103003255 17909252 39 17906453577673909362 19311894 1 18408603690448852714 19958102 18 18335690638109787933 20775438 99 17406512242653956455 21133410 171 17545261688816125978 21267235 1 18335992960499420424 21703447 108 17625807632989228009 23559900 14 18336823075026147408 3383291 50 18410291398575445939 350125 39 18337393726135336116 4073 2 18338234998400788792 463206 1 18410577301161641842 5104073 3 18131072675284585608 5309563 4 17618788402223812511 5912855 24 18268156524786416298 70251023 43 17760368091005961187 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 676.19 13.9 5.56 1.31 15.79 3.81 -0.59 4.07 -0.67 -2.73 0.2 -2.2 0.39 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1485.949 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 6 4 7 2 3 9 8 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 -0.62 11 -0.73 12 -0.14 13 0.44 14 0.08 15 0.34 16 -0.14 17 -0.14 18 -0.12 19 -0.15 2 -0.43 20 0.62 21 0.67 23 0.14 24 0.42 25 0.31 26 0.66 27 -0.15 29 -0.15 3 -0.43 30 0.08 31 -0.15 32 0.66 33 0.36 34 0.57 35 0.06 38 0.15 4 -0.57 43 0.15 47 0.15 48 0.15 5 -0.57 51 0.45 52 0.37 6 -0.53 7 -0.57 8 -0.57 9 -0.47 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 hydrophobe 1 10 acceptor 1 11 donor 1 28 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 5 9 12 13 14 15 rings 6 10 12 15 16 22 25 rings 6 2 17 18 21 24 26 rings 6 22 25 27 29 30 31 rings 6 9 14 17 18 19 20 rings 35 1 1 0 0 0 0 0 1 6