1360731 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 35 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 15 9 10 11 7 9 10 10 11 26 12 13 9 11 14 15 27 16 28 17 29 18 18 30 20 31 32 20 21 22 33 23 34 24 35 25 36 25 37 38 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 9 11 14 17 29 3 1 17 14 31 20 19 33 3 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 -5.7172 -1.4778 -2.9649 1.5167 -2.3179 -0.7586 -3.691 0.0845 -1.2994 -2.0933 0.3789 -3.9827 -4.6956 1.1165 -5.3045 -6.0172 2.497 -6.3217 4.8965 3.5182 5.298 5.8774 6.6394 7.2188 7.5997 -0.5998 -3.2361 -4.5133 0.9456 -6.8074 2.8185 -7.3561 3.318 4.6031 5.6024 6.9381 7.9668 8.6443 3.4146 1.5121 -2.7795 -2.0568 -0.5933 -2.3742 -0.1313 -0.1742 0.3538 -1.9659 -1.6026 1.1836 -1.0111 0.6777 1.6273 -0.5676 0.2656 0.7515 0.7584 1.1324 -0.5758 1.7175 -0.94 1.3532 0.0245 -3.3622 1.8711 -2.0181 1.7368 -1.243 -0.6979 1.0823 2.1793 -1.3648 2.7592 -1.9728 2.104 -0.2587 -0.6826 0.6526 -0.5902 -0.1719 0.0197 -0.2421 0.065 0.1282 0.2759 -0.2691 -0.1018 -0.2714 0.4443 0.221 -0.2275 0.4882 0.11 0.1521 0.0846 0.2054 0.2703 -0.2223 0.1531 -0.3396 -0.1519 -0.4212 -0.6549 0.8022 0.3985 0.8035 -0.2155 0.1959 0.4234 0.5449 -0.3738 0.3071 -0.5769 -0.2414 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0014C35B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.6717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187088322065376137 100830 39 18410293601297419953 10165383 225 18272373054160313169 10411042 1 17906172107837009271 11315181 36 17203050776359666744 11524674 6 17132115766266143423 11578080 2 17024571306009483351 11719270 70 18130786729595644302 12236239 1 18186519917139192936 12788726 201 17774723047870524865 13533116 47 17417816098345023094 14251752 14 18410854365354814512 14251764 18 18333448764071011510 14856354 85 16443073815451168691 14933364 13 18334577949485696608 15021287 119 17603590754851424709 15183329 4 18411976971079646318 15461852 350 18343576361748787325 15849732 13 18113338626132954324 15927050 60 18408601478477742555 17780758 139 11746937556453824861 18608769 82 18340209695736348083 19611394 137 17896616161905269403 20281389 69 18408322202829332760 20621476 66 18409169917672524500 21033648 144 18115862994058074829 21236236 1 18342456001769896991 21267235 1 18339645667413780475 21279426 13 18270686355044722142 22224240 67 14562530708633768368 23402539 116 18272647982657194820 23536379 177 18334012800609019384 23559900 14 18059569256724688312 23569943 247 11598079092507188308 2838139 119 18341607131363685725 3004659 81 18409450294065729944 335352 9 18341894120930600861 350125 39 18410854348116974976 3545911 37 18342740727952025834 4073 2 17968662743758144650 4938544 92 15647323114493410783 5104073 3 18116158771143622667 5265222 85 18339647870842337910 559249 180 18412823607596500694 59755656 215 18343304730488952534 59755656 520 17603301587366779906 6327066 14 18189889826211767021 6328613 192 18409730681735823928 6669772 16 17846505798440959839 7226269 152 18131071532501797617 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 492.86 20.59 2.71 0.7 21.38 0.31 -0.01 9.71 -0.6 -3.63 -0.63 -0.23 0.05 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1063.133 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 274.5 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 38 1 -0.11 10 0.69 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 0.03 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 19 21 22 23 24 25 rings 6 5 6 8 9 10 11 rings 6 7 12 13 15 16 18 rings 25 0 0 0 2 0 2 0 1 3