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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 61 62 63 64 65 66 67 68 69 70 3.6628 -1.6198 -2.1886 0.563 1.9293 3.5627 -2.0636 -6.0123 2.0952 2.1795 -0.0984 1.5621 3.0151 1.2605 3.1554 -1.1557 -0.6747 3.4279 0.0121 1.6991 -0.7976 -1.8333 -1.4529 0.8892 -0.3592 2.8934 2.5014 4.7546 -4.025 -4.7134 -2.6542 -2.808 -2.4274 2.9017 5.155 -3.105 4.2285 -7.0068 -6.4526 0.6358 0.2781 0.1156 -1.1831 -0.2763 2.6693 -1.6415 -0.9331 1.2305 -0.9802 3.1639 1.466 5.4896 -2.5895 -3.8946 -4.6185 -4.7943 -4.0618 -3.3385 -2.6592 2.1811 6.1879 -3.8646 -1.9602 4.5404 -7.9818 -7.1316 -6.7509 -6.5543 -5.7443 -7.4178 0.0264 -2.6651 1.925 -2.5587 -3.5533 -2.2884 2.2893 3.7213 0.097 -1.2337 -3.7903 -2.4527 0.8212 0.6719 -1.2312 -4.074 -3.7276 2.1988 1.196 0.7075 1.7558 -3.0191 -5.3907 1.2673 1.7914 -3.4045 3.2012 2.5324 2.9961 3.0717 2.337 -3.2809 -5.6526 4.5375 3.8685 -4.5977 4.871 2.788 4.2482 -4.6073 -1.7155 -3.5341 -4.6612 1.1361 0.3028 -1.982 -6.2212 1.2949 2.2247 -4.3057 2.9641 1.7641 2.6792 4.0044 2.4144 2.0785 3.6611 -2.4597 -6.6778 5.3178 4.1284 -4.8016 -2.6503 5.9113 3.2818 1.9055 2.4523 3.4591 4.996 4.7574 1.4833 -2.7127 0.8554 -0.9102 0.7708 2.0605 -1.4616 0.9545 -0.1313 0.3448 -1.2212 0.0745 0.5915 -1.1487 1.3363 -0.1769 -2.6384 0.6071 -0.8132 -2.4725 -1.8013 0.4346 0.1746 -3.4605 -3.1249 1.7074 0.8941 0.3351 -0.2792 1.0798 -0.202 1.3976 1.1375 0.9092 0.3501 1.749 0.6371 0.4221 2.2476 -1.2183 -1.3928 -3.3717 -2.9014 0.2275 -2.751 0.1734 -0.2956 -4.4912 -3.9047 2.247 1.1239 0.1069 -2.241 -0.6923 -0.9934 1.5411 1.7395 1.8707 1.4109 1.1359 0.1378 2.498 -3.6234 0.6494 0.335 1.0604 -0.5873 3.0016 2.6218 2.1479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0444184F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.4746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.099 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17896885563576137690 10675989 125 16745295425479530150 10816530 23 18410858780433885817 11505856 67 17688607368812553124 11646440 116 17179110216725396042 12608794 3 18044911542048850962 12758862 65 17753623338419197497 12788726 201 17771599494513579821 13636023 51 17460053798111871960 13911987 19 17469289584949503862 14394314 77 17186168003259864369 14705955 166 17836651091071064312 15324884 4 17098595904869593028 21796203 349 17974274431672454690 23845131 108 18410851079547110089 469060 322 16591369445694111372 50150288 127 17844234336398355093 86090 222 17683545939628024771 9896288 288 18266743678299449704 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 760.09 10.6 9.91 2.67 6.65 14.05 -2.43 5.15 6.15 -18.51 5.69 -0.47 -0.06 -2.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1661.681 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 410.3 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 33 41 22 24 29 32 15 30 6 27 2 12 19 7 13 28 3 35 8 36 11 5 37 4 20 38 23 40 21 9 16 18 34 39 26 10 25 31 14 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.28 11 0.51 12 0.41 13 0.09 14 0.05 15 0.4 16 -0.14 17 0.28 18 0.05 19 -0.15 2 -0.68 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.47 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 0.27 31 0.57 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.27 39 0.27 4 -0.87 41 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 7 -0.55 8 -0.81 9 -0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 7 donor 1 8 cation 3 5 6 26 cation 5 1 9 10 13 15 rings 6 14 19 20 21 24 25 rings 6 16 22 23 32 33 36 rings 6 18 27 28 34 35 37 rings 6 5 6 10 12 15 26 rings 39 1 1 0 0 0 0 0 1 12