46262608 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 56 57 58 59 60 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 29 29 29 18 23 24 29 6 7 11 14 15 16 14 17 8 30 31 9 32 33 10 34 35 10 36 37 38 39 12 40 41 13 42 43 14 44 45 17 19 18 46 47 20 48 49 21 50 22 51 22 52 53 24 25 26 27 54 28 55 28 56 57 58 59 60 1 1 1 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 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 -1.1685 -1.353 3.606 -2.0453 -1.9373 3.8171 4.843 4.9028 5.9621 6.2078 2.5333 1.1708 0.0335 -1.3172 -3.2131 -1.6576 -3.1218 -0.6356 -4.3081 -4.1764 -5.3485 -5.2859 -0.2727 -0.3683 0.7411 0.5497 1.6592 1.5635 -1.3807 2.9055 4.0973 4.6703 5.1671 4.5624 5.0736 6.8843 5.6966 6.6371 6.9371 2.6434 2.5671 1.0742 1.0703 0.1786 0.0712 -2.5602 -1.2845 -0.4369 0.3143 -4.363 -4.1369 -6.2217 -6.11 0.8236 0.5373 2.448 2.2792 -1.5652 -0.4794 -2.2268 1.515 1.6895 -1.6334 -1.1803 -2.2975 -0.2975 -2.4264 0.4653 -1.7332 -0.3217 -2.3314 -1.8143 -2.5483 -2.0232 -0.8913 -0.6807 -1.6003 0.4471 -0.0948 -1.5219 -0.0281 -0.7281 2.2663 2.3521 2.9485 3.1201 3.7167 3.8024 1.8297 0.3061 -0.3678 -3.4067 -2.6037 0.6649 1.4381 -2.3205 -1.6892 -0.3729 0.1924 -2.2437 -3.404 -0.7374 -1.9714 -2.5039 -3.6133 -0.3166 -1.5141 0.8232 0.0902 0.4549 -2.0615 0.5814 -0.6561 2.8968 3.2321 4.2486 4.4004 2.8668 1.4145 1.238 1.5332 -1.2387 -0.2427 1.0998 -0.8187 0.3322 -0.2125 -0.4285 -0.9913 -0.4706 0.4656 0.0069 0.722 0.3071 0.4417 2.3998 -0.7529 2.3064 0.7785 -1.6781 -0.154 -1.3611 0.8185 -0.5703 1.4911 -1.2866 0.775 -0.6139 -2.6579 0.2801 1.3918 -0.6733 0.8216 -1.4526 0.0464 -0.9161 -2.0552 0.5375 -1.1061 1.5541 0.2326 0.1567 -1.0762 1.8048 0.4584 2.9018 3.0024 3.317 1.9036 1.7109 -2.6189 0.0652 -2.0662 2.5733 -2.3652 1.2988 -1.1705 -2.9578 -3.1216 -3.0228 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C1E95000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.3647 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.709 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18191892062840120430 10871710 139 18267032656256764675 11370993 70 17477756244609406737 12156800 1 17390190833683330340 12166972 35 18272650198881853679 12788726 201 18115019685138795082 13402501 40 18334289890302749564 14068700 675 17989204841288346720 14142880 1 18126016961642543977 14347332 77 18125722280037978550 14840074 17 18340501001101719994 14955137 171 18270983275256936635 15439362 3 18265890457329211741 17357779 13 18335420175355253594 17492 54 17973147449391895669 17980427 23 17703524228585827473 21304303 64 18260556597736758193 21344244 246 17982160420718815263 22907989 373 17979624641914766210 23352939 185 18413666898802693371 23559900 14 18200305662104432600 404807 14 18057332682200730166 469060 322 17532109218853572116 5081480 168 18187353368285582541 5171179 24 18342160181354666593 5265222 85 17255129363848859740 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 570.12 10.99 4.46 1.93 8.32 3.93 0.14 -7.97 -4.28 2.84 -0.3 -1.54 0.73 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1209.832 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 318.5 Conformer RMSD 7 2010.07.16 1.2 Diverse Conformer ID List 6 2012.02.08 2 150 162 125 40 36 96 130 83 143 73 58 108 79 71 100 158 95 113 138 61 62 97 165 80 48 4 137 149 87 16 14 41 173 167 86 98 123 157 34 22 153 152 42 103 90 64 114 21 133 139 85 99 166 159 47 121 24 25 122 172 33 174 94 102 55 119 115 163 116 131 107 20 151 26 124 104 43 106 91 56 160 66 28 93 112 81 23 126 8 88 92 17 141 120 105 161 30 144 50 134 135 52 148 32 110 60 69 82 7 154 117 38 84 45 63 142 170 109 118 54 146 164 19 127 5 39 46 57 74 156 132 29 140 1 169 111 147 51 89 136 27 65 37 53 72 3 129 171 35 49 9 10 70 67 11 75 78 6 59 145 13 128 44 101 168 175 15 18 77 155 12 68 76 31 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.36 11 0.27 13 0.18 14 0.01 15 -0.15 16 0.26 17 0.23 18 0.28 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.81 4 0.05 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 7 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 3 4 5 14 cation 5 4 5 14 15 17 rings 6 15 17 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 3 6 7 8 9 10 rings 29 0 0 0 0 0 0 0 1 2