71191324 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 8 8 8 8 8 8 7 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 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 11 12 9 26 10 27 12 28 13 31 14 8 14 23 9 12 18 10 19 11 20 13 21 22 24 25 15 16 29 30 17 32 33 34 35 36 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 8 7 9 12 18 3 1 9 2 10 8 19 2 1 10 3 9 11 20 1 1 11 1 10 13 21 3 1 12 1 4 8 22 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 -1.8893 -1.2774 -0.8525 -1.8769 -4.6274 2.7111 1.0619 -0.044 -0.6274 -1.5976 -2.5887 -1.0893 -3.4707 2.3618 3.3257 4.7647 5.7158 0.3546 0.1881 -2.1582 -3.228 -0.5576 0.8606 -3.802 -2.956 -0.6117 -0.2616 -2.1468 3.2602 2.9972 -5.1755 4.8305 5.0821 5.6994 6.7404 5.4455 -0.3621 1.9837 -1.6191 1.9843 -1.369 1.4501 0.0698 0.9785 0.7824 -0.4021 -0.399 0.8077 -1.644 0.3932 -0.732 -0.3981 -1.5242 1.9991 0.6187 -0.3701 0.4915 0.6664 -0.8568 -1.9019 -2.5011 2.6925 -1.6151 2.0168 -0.9314 -1.6336 -2.1721 -0.2073 0.5224 -1.7126 -1.264 -2.4514 -1.1326 1.6241 1.2652 -1.4853 -0.6698 0.4586 -0.4145 -0.1994 1.209 1.2861 0.1138 -1.3132 0.0995 -0.0601 -0.3915 -0.0096 -0.3804 -0.2721 1.925 2.228 0.1733 -2.2624 -0.7799 1.1103 -0.3471 1.6296 2.0373 -2.4187 -1.4678 0.1393 -0.6616 1.0682 -0.5141 -1.4586 -0.0966 0.135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E4B1C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 28.8437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.016 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 11674891004455054678 10680689 15 17604443894834065596 11315181 36 18341332198444878434 12251169 10 14908183070660461642 12916754 54 18410577284303759988 13024252 1 13695878029717088313 15163728 17 13407896061668516519 16752209 62 17385992971059884344 16945 1 15936680566993286217 187816 3 16443061716411919735 19862831 5 14996288037343532774 200 152 18272649056341074302 20374829 77 18187077381881664191 20645476 183 13695588888028432971 20871999 31 17095520673751286212 21637258 2 17774993631258890119 22713019 99 17968090971345901827 2306618 200 18337392630327650064 23402539 116 18272652333343059859 23403322 49 18335139748583074390 23559900 14 17895474847118356940 27216 239 9727339230507624806 3286 77 18273216430284825336 59755656 520 18120088390967769101 76465 3 17917425497033932343 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.66 8.74 1.83 1.33 11.43 0.2 0.13 -5.74 -1.58 -0.84 0.09 -0.98 0.41 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 611.436 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 180.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 33 70 96 17 86 58 73 51 43 57 7 95 59 102 2 74 53 45 55 21 30 35 93 15 42 69 100 18 64 14 65 12 101 6 39 22 76 99 94 68 91 97 82 48 72 77 38 63 27 41 23 62 79 25 46 60 85 5 36 11 32 75 81 49 37 88 9 3 44 56 103 67 47 29 52 90 10 19 98 89 4 20 78 61 66 83 84 34 31 16 80 54 26 87 24 28 92 8 71 50 13 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.68 23 0.37 26 0.4 27 0.4 28 0.4 3 -0.68 31 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 17 5 3 2 0 0 0 0 1 2