2288338 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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 14 14 14 15 16 16 17 17 18 18 15 19 9 12 13 9 13 14 12 13 21 9 10 12 11 20 15 16 22 23 24 17 18 25 19 26 19 27 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 8 9 12 10 20 11 2 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 -1.4798 -5.6952 2.4168 -0.276 4.2912 3.3979 2.0202 0.9796 2.3102 -0.1231 -1.4597 0.8171 3.3152 4.7261 -2.1825 -2.0908 -3.4845 -3.3929 -4.0898 -0.054 1.9525 5.5223 4.7957 4.8552 -1.5672 -4.0299 -3.8517 -1.0456 0.9396 -2.3167 1.5599 1.9031 -0.2246 1.6791 -0.4461 -1.1043 -1.1969 -0.6909 1.0067 1.1634 -0.8235 -0.5736 -0.2882 -0.073 0.212 0.3196 -2.2677 2.6794 -0.0756 -1.4076 -1.5041 -0.3628 0.0125 0.5147 2.4614 -0.2178 -0.4453 0.1261 0.2652 -0.1243 0.1831 -0.1796 -0.2671 -0.3156 -0.2512 0.0534 0.1155 -0.2119 0.9535 -1.4437 0.9632 -1.4341 -0.2306 -0.4901 0.3508 -0.1986 -1.1352 0.6357 -2.3952 1.9007 -2.3719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022EAD200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.4773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18413106169400040100 11640471 11 17059236768502098899 12236239 1 17418092105305827695 12633257 1 17095517456647155845 13140716 1 18340762767127747562 13581323 91 15430032171286497587 15196674 1 18341328980570134814 15219456 202 18260550051663312579 15375358 24 18260829323437812656 15653759 3 17531247291799839971 16752209 62 15769780117877088483 16945 1 18413673508915643342 1813 80 17557722265362297862 18186145 218 17895188874941531231 19049666 15 17896035455792427339 192875 21 17489871535375425936 19862831 5 17060339647315409263 200 152 17917989464493299198 20279233 1 18186524306052612771 20645476 183 17489298729152483983 20645477 70 18413671301318368654 21267235 1 18271814488302968502 23175994 123 18261401009301999117 23402539 116 14261349116398901545 23402655 69 18131067138824041669 23493267 7 17530682104527160224 23557571 272 17458637721492370543 23559900 14 17603592889629518330 25 1 18410005559125329047 2838139 119 18198336265925457645 296302 2 18410013268586324492 335352 9 18413388722714365742 4072396 5 18338784651272624794 474 4 18270679886855726536 5104073 3 18411695529977534026 602551 16 16588312738448220107 77492 1 17418376882959550967 8272917 22 18272654497922434839 9981440 41 16980652731176777504 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.18 9.46 1.69 1.33 1.32 0.1 -0.47 2.57 0.73 -1.45 -0.24 1.13 -0.48 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 775.942 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 206.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 -0.18 11 0.03 12 0.62 13 0.69 14 0.3 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.37 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.57 6 -0.42 7 -0.49 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 11 15 16 17 18 19 rings 6 6 7 8 9 12 13 rings 19 0 0 0 1 1 0 0 1 3