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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 6.3593 6.5705 5.6206 -0.9323 0.9334 -4.7454 0.8705 -0.6802 -2.837 0.6655 -2.8193 -2.3893 -4.1676 -1.7568 -3.4917 -5.2111 -1.9408 -5.7736 -0.8585 -0.0124 -0.0308 -1.0268 0.918 1.7777 1.843 -1.5735 -1.1227 0.2449 -2.0269 1.9183 -3.3357 -3.6874 2.9201 2.1501 4.3855 4.1536 3.3835 5.705 -2.9456 -1.4807 -2.1406 -4.0504 -4.5456 -1.7731 -0.7655 -3.6387 -3.1525 -6.1337 -5.4433 -2.9154 -1.9199 -6.6937 -6.0144 -5.4472 -1.0265 0.1251 -2.0179 -1.0953 0.9496 2.4766 0.3079 2.592 -1.7265 -0.0071 -4.0578 -4.6959 2.8163 1.3818 4.9215 3.5553 -1.58 -2.567 -3.6017 2.1062 -0.1167 -3.5025 3.3213 2.325 2.0976 -0.3241 -1.7611 -2.9929 -1.2496 -0.6674 -4.0537 -2.3681 0.3471 -4.5408 1.4168 3.1006 3.811 3.5276 4.8124 4.3024 5.069 1.6253 0.4865 0.0004 -0.2128 -0.8375 0.2418 1.3916 -1.0806 -1.0997 -1.848 -1.5857 -1.6051 -2.3877 -2.0789 -3.4266 -2.6999 -0.833 -0.4412 -0.1776 -1.1228 -4.4564 -4.882 -1.9601 -2.6868 0.8371 -0.1555 -4.1435 -4.9488 -5.3653 2.1155 0.9447 3.4374 4.3691 5.3985 4.4627 2.1803 5.8442 -1.1142 -0.1838 -0.2877 1.7874 -0.903 -0.9094 -1.7684 -1.8049 1.2171 -0.7088 0.9511 1.8759 -3.667 0.7279 2.6653 -1.3219 -2.2043 -1.3451 2.0891 1.2852 1.571 2.0271 1.2598 1.5367 3.1493 0.6621 3.1161 1.6656 0.4761 -0.5944 0.3013 2.4595 1.3071 -2.1137 -2.7614 -2.6416 -3.5532 -0.9287 -3.6714 -2.9829 -1.8684 0.4216 -0.1075 -1.4578 0.8321 0.3311 3.1334 1.7199 0.2564 0.5616 2.2061 1.0463 2.1377 2.2707 0.6259 1.106 2.5615 3.0488 4.1231 0.2193 1.6505 0.0186 3.9448 3.2338 -0.1306 -1.2949 -0.613 3.2737 -1.5035 1.1926 -4.0809 -0.594 -4.2821 -3.0414 -2.9293 1.165 -2.2046 1.8865 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427B9AA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.3414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.946 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11136257 43 18271544069000293999 11578080 2 18188496886127602901 12156800 1 16879321563467190281 12977781 61 18045479058253777423 14020679 6 18268419145648553861 14068700 675 18187658985284220914 14114207 22 17980201116788898136 14400156 162 17769654200741394214 14674994 50 17968668094675471935 15513586 35 18202285776311676312 19315092 285 18189357790920576454 19319366 153 17257641228057953553 20600515 1 17842591511602710201 21133410 90 18410007719863143981 244849 19 18192127486533547557 469060 322 17489013851976053596 484985 159 18117565019918231258 5265222 85 13800970262424601877 550186 7 17553794788468472214 86090 222 15244321685196552994 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 723.56 10.57 7.02 4.44 2.85 4.41 -2.93 -19.44 3.01 4.21 4.22 -3.49 2.39 4.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1540.285 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 402.8 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 10 17 51 39 2 58 20 3 11 30 4 36 8 23 41 26 15 48 29 56 18 28 35 6 19 52 47 43 60 5 55 21 16 57 46 59 14 33 32 44 42 45 24 53 37 7 38 9 31 12 13 50 25 54 61 22 27 40 34 49 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.34 10 -0.55 15 0.27 16 0.27 18 0.27 19 0.28 2 -0.34 20 0.39 21 -0.14 22 0.51 23 -0.15 24 0.16 25 -0.15 26 0.41 27 0.09 28 0.54 29 -0.15 3 -0.34 30 0.12 31 -0.15 32 0.16 33 -0.15 34 -0.15 35 -0.14 36 -0.15 37 -0.15 38 1.16 4 -0.36 5 -0.57 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 8 -0.87 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 6 30 33 34 35 36 37 rings 6 6 11 12 13 15 16 rings 6 7 20 21 23 24 25 rings 6 9 26 27 29 31 32 rings 38 0 0 0 0 0 0 0 1 7