54678747 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 14 14 16 16 18 18 19 19 20 20 21 21 21 22 22 23 24 25 26 26 26 3 4 8 14 13 41 15 17 11 15 27 9 30 17 33 11 13 16 18 13 15 17 19 20 22 28 25 29 23 31 24 32 23 24 26 25 36 34 35 37 38 39 40 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 -3.1393 2.3153 -2.7063 -4.3436 0.2948 -0.5601 2.4695 -1.8469 -0.5992 3.53 3.5966 1.1904 2.2663 -3.344 1.2695 4.6753 -0.0779 4.7696 -2.639 -4.2081 -3.6622 5.8498 -2.7981 -4.3671 5.8967 -3.8322 2.5452 4.6773 4.8142 -2.0389 -1.9563 -4.7609 -0.1745 -2.2428 -5.0431 6.7282 6.8104 -2.9093 -4.0785 -4.6349 1.4552 2.1085 2.3939 2.393 2.7213 -1.9348 0.6201 -1.7747 2.4019 1.7242 0.3875 -1.007 0.2613 1.0166 0.358 -1.2361 1.129 0.8789 -1.6534 -0.5001 -0.1645 -2.4034 0.4874 -1.8807 -1.5452 -0.9021 -3.8797 -2.7855 2.2152 -2.7373 2.631 -0.1147 0.485 1.9048 -2.5391 -1.9403 1.075 -1.3983 -4.4068 -4.1631 -4.2233 2.727 0.5999 -0.4547 1.9548 0.0729 -0.8906 -2.2382 -0.2079 -0.4708 -0.1918 0.0263 0.1135 -0.7104 -0.4048 0.452 -0.6143 0.3545 -1.1422 0.5164 1.296 -0.5104 0.2155 0.7578 1.1777 -0.6287 0.8385 0.089 -0.1359 0.3036 0.5818 -1.4534 2.048 -1.183 0.7121 1.8405 -1.3824 1.0088 1.1521 0.3539 -0.9399 0.7489 -0.7601 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034254DB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.7086 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 57.117 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 11025785467644328023 11045977 3 18342173319970419792 11135609 12 17749964382949731345 11370993 144 18268151946414588718 11370993 70 18268150864293644955 11552529 35 18413386540216909826 12107183 9 17976816493771246810 12166972 35 17751638986462100679 12633257 1 18335428911029025200 13004483 165 18340204219489326791 13583140 156 17703501147236419458 14081887 123 18340774740863338593 14341114 176 18412268315558848432 14790565 3 18046637978064961380 14844126 61 18410013264998622835 14955137 171 18060142020957942316 15183329 4 9727637207081177968 15788980 27 15647057057853179948 16120349 306 18115303363233600315 16994733 274 15624822610038475977 17349148 13 17967820486852612134 17857418 61 18260544528794370896 19141452 34 18261958440381083613 21033648 29 17774704408218816842 21236236 1 18411697668960774514 21304303 282 13625182657339501199 21673915 165 18408884044733770298 23559900 14 18338225085405734217 350125 39 18336824316598334292 3633792 109 18122898734441386165 392239 28 18200878486229891416 4403749 210 18341878719895418976 463206 1 17904486556084289483 5104073 3 18339343203464216194 5312544 6 17974011944646465492 57527585 103 17460060524447565147 5924683 9 18410854369544078897 6126387 218 9222966855386303556 9709674 26 18341058428027840223 9981440 41 17202486589751335673 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 494.63 12.25 3.39 1.24 10.57 0.63 0.03 3.22 -3.37 -4.52 -0.36 -0.54 -0.28 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1062.131 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 273.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 7 56 44 54 53 40 34 5 2 47 58 41 15 51 13 38 59 42 14 3 48 36 61 10 19 32 4 45 30 11 35 17 37 25 6 43 39 60 12 27 26 24 31 46 9 29 8 57 23 52 49 28 16 50 55 18 20 21 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 1.45 10 0.03 11 0.12 12 0.03 13 0.05 14 -0.01 15 0.62 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.37 28 0.15 29 0.15 3 -0.65 30 0.42 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.65 41 0.45 5 -0.57 6 -0.57 7 -0.55 8 -0.64 9 -0.35 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 10 11 16 18 22 25 rings 6 14 19 20 21 23 24 rings 6 7 10 11 12 13 15 rings 26 0 0 0 0 0 0 0 1 74