70354484 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 8 7 7 7 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 23 23 24 13 7 10 16 14 19 39 22 24 6 7 8 10 12 13 9 25 26 11 27 28 15 13 29 30 14 31 32 33 34 17 35 18 36 18 37 38 20 40 41 21 22 23 42 43 24 44 45 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 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 43 44 45 -5.5308 -3.3751 2.4905 6.9162 -2.0514 -1.2924 -3.3294 -1.6317 -2.8568 -2.1186 -3.9591 0.1228 -4.3845 1.0964 -1.934 -4.4344 -2.9569 -4.253 3.387 4.8329 5.4261 5.6142 6.7635 7.4583 -0.9335 -1.1134 -3.255 -2.5594 -4.8376 -3.6191 0.295 0.3535 0.8962 0.9047 -0.9718 -5.3849 -2.8363 -5.0493 2.6734 3.1994 3.2059 4.8565 5.2089 7.2467 8.5037 -1.1969 0.8029 0.0566 1.1068 -0.9773 0.1816 -0.5808 -2.4048 -3.3094 1.2651 -2.9836 0.2219 -1.516 -0.0144 2.6735 1.6741 3.5054 2.9996 -0.1802 -0.1188 -1.1713 0.9879 -1.086 0.064 -2.5708 -2.6693 -3.1769 -4.3596 -3.6035 -3.2064 -0.537 1.1838 -0.9992 0.7341 3.0714 1.2572 4.5799 3.7044 0.9774 -1.1683 0.5537 -2.0616 1.8424 -1.8941 0.1798 0.7503 0.0361 -0.2357 0.4188 -0.2817 -0.5588 0.0871 -0.3466 -0.5296 -0.3609 0.4843 -0.9812 0.4427 0.189 -0.4809 0.3136 -0.2128 0.1985 0.8866 0.4718 -0.2167 0.7629 -0.5877 -0.2493 -1.174 0.5828 -1.5443 -0.4341 0.274 1.5022 -1.7556 -1.4558 0.6289 0.9689 -0.7846 0.6181 -0.2971 0.4051 -0.6346 1.3267 1.6826 -0.4685 1.2959 -1.1247 -0.5158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431863400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.7904 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18341319034085195762 10411042 1 18122343751631284015 10595046 47 18334012831090352806 11056379 131 18409166610399909662 11273773 42 17532395217401758180 11273773 46 17914345580993562926 11315181 36 18113900480948777684 11524674 6 17132114653975466070 11545043 162 18272647957230165570 12107183 9 17902783073280374498 12390115 104 18271251504032052289 12616971 3 16877670058795627182 13073987 5 18335134277084714586 13140716 1 18122918783569763163 14341114 176 18342459261987307912 14844126 61 18336267933449487707 14933364 13 18413390930564984136 15042514 8 18337394937284088311 15230672 131 18193840337099232270 15537594 2 17603866659529326088 17844677 252 18411705400608970992 18927931 339 18411419544312106999 19377110 9 17676475147779629936 21033648 29 17774422946295825904 21236236 1 18411981355745318375 21792961 116 17775290431395759158 220451 1 17968377854203130050 2297311 6 18410859875586715686 2303208 19 18060426815907202854 23081809 10 17603585215129017794 23522609 53 17750256750475863956 23559900 14 18339632446960994609 25147074 1 17822588186768920284 2747138 104 18187937247366945098 335352 9 18408600388657316247 4073 2 18334297578938119018 4169191 19 14619642684750858586 4214541 1 18411698777479120236 4409770 3 18335130991539942453 497634 4 18187080659310638980 5104073 3 18338222800967747890 5265222 85 18271251642320397054 5364581 5 18126551543764938408 5969126 39 18200582709697965383 6327066 14 18118396246946885805 9896288 288 18335146354400921571 9995097 60 18202283572544689614 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.1 17.45 3.57 0.84 38.83 0.38 0 -0.2 1.99 -7.56 -0.19 0.17 -0.05 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1030.145 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 111 67 92 120 20 104 121 59 47 63 71 14 98 94 30 55 22 60 93 66 19 33 123 113 99 65 79 101 16 35 56 82 89 38 83 1 27 118 3 15 109 23 49 112 108 18 102 24 21 13 28 40 8 37 77 62 9 122 45 72 103 32 69 80 7 6 84 39 85 107 64 115 95 87 10 70 34 48 119 12 50 26 5 29 54 11 100 88 46 90 74 68 61 4 44 106 91 17 75 41 76 114 105 52 36 42 78 51 25 58 57 116 96 53 97 43 110 117 73 86 31 124 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 -0.2 11 0.06 12 0.18 13 0.59 14 0.27 15 -0.11 16 -0.18 17 -0.15 18 -0.15 19 0.41 2 0.33 20 -0.14 21 -0.15 22 0.16 23 -0.15 24 0.16 3 -0.9 35 0.15 36 0.15 37 0.15 38 0.15 39 0.36 4 -0.62 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.18 6 -0.18 7 -0.24 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 5 2 5 6 7 10 rings 6 2 10 15 16 17 18 rings 6 4 20 21 22 23 24 rings 6 5 7 8 9 11 13 rings 24 0 0 0 0 0 0 0 1 2