64684326 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 8 7 7 7 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 12 5 34 35 12 13 36 14 21 6 7 11 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 32 33 14 15 16 17 37 18 19 18 38 39 20 40 21 41 42 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 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 41 42 0.9418 2.0487 -0.23 -2.2597 2.9058 4.0737 3.4524 5.0957 4.4729 5.6109 2.0368 0.8706 -1.5092 -2.5074 -1.7313 -3.7651 -2.9725 -3.9889 -4.7703 -4.518 -3.2569 3.6971 4.5959 3.9298 2.6417 5.9383 4.6509 3.9813 4.8828 6.2023 6.2846 2.6289 1.6711 1.726 2.5758 -0.1258 -1.0007 -3.1509 -4.957 -5.7558 -5.2835 -3.0016 -2.2964 1.1437 -0.2611 1.6084 0.2789 1.1058 -0.8948 1.5353 -0.4626 0.3444 -0.2618 -1.0842 -0.6394 0.3168 -1.9878 -0.1119 -2.403 -1.4681 0.8503 2.1818 2.5055 1.9964 0.5094 -1.6286 -1.4236 2.0342 2.2726 0.13 -1.3507 -0.3061 0.6954 -0.912 0.5525 1.9386 1.535 0.7336 -2.7749 -3.4497 -1.8037 0.567 2.9388 3.5305 -0.7804 0.5059 -0.7333 -0.3844 -0.3176 -0.8957 0.5234 0.1589 1.5779 0.961 -1.4621 -0.9539 -0.2606 -0.0953 0.0296 0.3781 0.4952 0.6698 0.5451 0.248 -0.2096 -1.4156 -1.6563 -0.14 1.0394 -0.3339 0.8372 2.3582 2.0728 0.3047 1.7509 -2.1197 -2.102 -0.0449 1.2839 -0.922 -0.0768 0.7224 1.0351 0.9076 0.3712 -0.4579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DB012600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.623 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18410573964320706250 10366900 7 18272649086616744435 10646746 165 18411706465153997798 10759866 29 18334583447244068204 11552529 35 17752485627416191418 12107183 9 17900248711678246658 12236239 1 17385724725009706707 12403259 118 18340198682944016904 12403259 415 18130238085418357838 12507560 40 18341614806797486094 12596602 18 17458624566086619048 12633257 1 18333447629740969332 12670546 177 10735880577616020610 12670546 56 18186794803340652810 12788726 201 17464278370867913418 12892183 10 18261387897268160106 12969540 114 16559030497580095814 13167823 11 18113897182582712570 13402501 40 18273211989167867897 13544653 18 14779257618801035654 13583140 156 18059282249534687938 13675066 3 18273493477393048390 13914758 101 16370995288269667127 13965767 371 17391075837585917949 14123255 352 18343299258199639104 14178342 30 18187654608670504335 14341114 176 18333735706319518048 14341114 328 18113337526916744816 14420673 8 18044935663118578466 14466204 15 18412822486873605488 14739800 52 18047476909589737356 14844126 61 18116436032462932859 17980427 23 18335703875209641285 1813 80 16081372899905645710 193927 3 13334736795712727518 20715895 44 18047467829712388189 21033648 29 17846484959770543080 21065198 48 18186799205956457314 21065199 12 18409732854614651306 21756936 100 18199461238044615012 21859007 373 17025705954891360781 23402539 116 18336539512737028815 23557571 272 18271545150903583255 23559900 14 18197793106484660262 3117164 225 18116985586191363202 341906 21 18411705391465005636 3633792 109 17458886194684599447 4214541 1 18335419071332660000 495365 180 17773878601476456343 5104073 3 18337402530533151747 573450 72 18259981595567190210 5924683 9 18337949099402352987 7097593 13 17968929782643125346 7808743 9 18198341960819340348 90316 7 17530966856553661229 9981440 41 18409451371428035587 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411.36 12.17 2.45 1.11 7.15 0.03 0 4.68 4 -2.79 -0.01 1.09 -0.16 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 883.42 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 224.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 39 11 52 17 13 3 38 40 20 36 53 29 47 42 57 24 44 7 51 19 8 32 2 6 16 35 55 50 9 34 4 21 31 28 33 23 41 46 5 14 10 49 43 12 22 30 37 48 27 54 15 18 25 26 56 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.57 11 0.06 12 0.57 13 0.12 14 0.31 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.99 20 -0.15 21 0.16 3 -0.55 34 0.36 35 0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 13 14 15 16 17 18 rings 6 4 14 16 19 20 21 rings 6 5 6 7 8 9 10 rings 21 0 0 0 0 0 0 0 1 3