54718830 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 39 40 41 17 17 9 9 9 8 8 8 8 8 7 7 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 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 17 17 18 19 20 20 22 22 22 23 23 23 24 25 26 26 28 28 28 15 21 18 25 25 19 23 16 25 24 38 27 28 27 12 16 22 13 14 15 17 18 16 19 29 20 21 21 30 31 32 33 24 34 35 26 36 27 37 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 24 8 23 26 27 37 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 37 38 39 40 41 -1.9921 2.756 -2.2148 -5.6805 -4.4952 2.1595 -5.1665 4.4064 6.7126 6.8192 -4.5998 -3.5791 -2.5785 -1.2897 -2.9574 -4.2795 -0.1739 -1.1518 1.0798 0.1021 1.2178 -5.8829 2.4732 3.9425 -4.6999 4.7512 6.2032 8.1181 -0.2791 0.193 -5.8106 -6.1192 -6.6553 1.9149 2.18 -3.8034 4.3495 5.3605 8.3967 8.3521 8.6799 -1.6556 3.3685 3.1721 -3.7363 -3.3322 0.8245 -1.577 -0.6326 -1.5793 -1.2452 0.5857 1.4583 0.7907 1.4103 -0.498 -0.6014 0.8238 2.5952 1.4224 3.1935 2.6073 0.9642 -0.4967 -0.7356 -2.9388 -1.0465 -1.293 -1.8483 -0.0901 4.1166 0.932 1.9767 0.2748 -1.2098 -0.6531 -3.093 -1.1252 -0.8068 -2.0612 -2.7233 -0.9741 -1.0924 -0.4533 -1.3324 0.4038 -1.374 1.0382 -0.097 2.0978 -1.2858 0.9958 0.6293 0.6831 0.1025 -0.0298 -0.3188 0.0389 0.5675 -0.753 0.4421 -0.8787 -0.2812 1.1741 0.6183 0.8009 -0.093 -0.2239 -0.0564 -1.3224 1.1484 -1.4455 2.264 0.8363 0.8263 1.2364 -0.4283 0.5162 -1.2303 2.1207 -2.3578 -0.7085 -0.9799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342F16E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.1455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18410575110606969198 10290309 65 18049159969490980143 10622 236 18054774342340352799 11135609 201 8214151789368036607 11315621 246 18336829697938999406 11524674 6 17060050402743159750 117089 54 18266186208682853635 11756154 67 18409171030132572343 12107183 9 18339931424778853841 12128747 34 16485578593917578216 12422481 6 17775002418302853614 12553582 1 18261098652268206904 13009979 54 18342744056863189905 13402501 40 17988927717704753382 13690498 29 18040999492615048860 13782708 43 18130779024477010626 14114206 34 17095792248902745281 14117953 113 18411691076966788583 14251740 57 18340483495041576224 14251764 30 18411418393508797838 14420673 8 18272375243581017703 14556957 393 16733561411775615692 14767858 380 17603595097674751122 14955137 171 18060418010923877512 15361156 5 18187375332421403153 15537594 2 18261108526361435162 16110190 28 18342455962977644844 16120349 21 18412552016199141163 17492 89 18193839482247129339 1813 80 17749097915847217396 18603816 31 17417231161973641743 18643901 69 18270690753592289294 19841028 212 18120087536649449163 20621476 21 18202287970617918814 21267235 1 18334864900645969289 21307412 95 18339633461137389735 21344244 246 18262245551283529380 21403212 168 12535060859445111756 21781055 127 17273443624326878009 22950370 63 18408886235061472768 23559900 14 18342448288072112633 255183 451 18264489662240396431 2838139 119 10665236968558713290 335352 9 18262797364133615821 4017518 198 17988641836191850263 5104073 3 18130232670034316777 6058803 2 18124327257870459617 6700243 42 17983600528476443356 7237137 82 17895755076507365076 7970288 3 18334566945495096386 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.84 17.31 4.21 1.25 22.72 0.4 0.1 -18.35 -0.5 -3.36 -1.62 0.91 -0.17 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1084.771 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 59 45 11 31 38 51 64 20 34 39 63 13 5 29 73 57 48 18 54 44 33 3 66 71 23 60 12 69 2 42 67 7 19 46 28 37 43 6 35 27 55 41 72 49 70 17 32 10 30 47 62 61 52 24 25 56 4 58 36 40 9 53 8 15 21 65 16 50 14 26 22 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.12 10 -0.57 11 0.31 12 -0.71 13 0.23 14 0.05 15 0.12 16 -0.09 17 -0.15 18 0.19 19 0.08 2 -0.18 20 -0.15 21 0.18 22 0.26 23 0.42 24 -0.06 25 0.96 26 -0.14 27 0.71 28 0.28 29 0.15 3 -0.19 30 0.15 37 0.15 38 0.45 4 -0.34 5 -0.34 6 -0.36 7 -0.34 8 -0.53 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 acceptor 1 12 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 11 12 13 15 16 rings 6 14 17 18 19 20 21 rings 28 0 0 0 1 1 0 0 1 5