70569953 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 17 9 9 9 8 8 8 8 8 8 7 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 9 -1 11 1 1 2 3 4 5 5 6 6 7 8 9 10 11 12 12 12 13 14 14 15 15 16 17 18 18 19 20 20 20 21 22 22 23 24 26 26 26 28 28 28 21 27 27 27 14 18 25 28 19 25 11 11 13 13 16 19 15 16 17 17 25 29 30 21 22 26 23 24 27 23 24 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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 -2.6418 -5.5658 -5.8678 -6.6167 -0.6009 3.723 2.3859 5.0813 4.8122 4.1155 3.9705 1.6541 2.8017 0.5146 2.8059 0.5105 1.6623 -1.8175 1.6091 -4.2481 -2.8459 -2.0043 -4.0613 -3.2198 3.9848 0.5997 -5.5476 4.8064 -0.37 1.6561 -1.2176 -4.8672 -3.3458 1.1224 0.1067 -0.1529 5.1417 5.6302 4.4464 0.1706 0.1837 -1.3958 0.6011 1.3126 2.5608 -3.5315 1.4555 -1.6638 -1.3563 -1.235 -1.3259 -0.5834 0.6909 0.7964 -0.6888 1.4336 0.9661 -2.7699 0.2883 0.4275 1.1653 0.0887 0.8267 1.6089 -3.3771 -0.0737 3.4245 -1.2828 2.5085 1.5937 -0.3316 0.9921 -4.0446 -2.5969 -3.9305 3.9927 2.8405 4.1241 3.3094 -2.3229 -0.8595 -0.4657 1.4061 -1.0467 0.6555 0.4475 0.3008 -1.7581 -0.5206 0.2497 -0.0277 0.9352 0.1767 0.7311 0.6581 0.8425 0.0499 -0.3465 1.6158 -0.5253 1.0213 -1.1198 -0.1016 -0.9155 -0.9826 -1.4069 0.9648 0.8245 -1.1408 1.6189 -2.1862 -1.6057 -1.5021 -0.3486 -0.5342 -1.8278 -2.1658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434CFE100000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.6407 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.681 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17968667016295542155 11069576 57 18129369415582852975 11135609 187 18342174530877371713 12236239 1 17704072867597715121 12788726 201 16988849371872039171 13583140 156 17603307059671443162 1361 2 18262234533885027157 13673619 4 13110697067631348385 13836976 161 18413105048392652318 13911987 19 18264783231739958948 15183329 4 18058157346936022517 15537594 2 17846212311152280471 15842332 3 17773611420493311257 17138139 8 17701518831056905399 19319366 153 18271232893965425062 20028762 73 17988922215772772878 20645477 70 18408321055866875338 21344244 181 17560254620902832262 21857420 4 13139337812648230077 23522609 53 17987257619909301593 23557571 272 16588891021804062235 23559900 14 16515974674651224354 238 59 18335136441009935331 25147074 1 17987807302243995809 3004659 81 18271803484469967047 341906 21 15647059286667218396 3472631 163 15140972750804534879 34797466 226 18113335345247633325 4098825 35 18336259030293499589 46194498 28 18261108539293536973 463206 1 18201709678977986527 484989 97 18268999846348277274 6327066 14 17972321982701265676 633830 44 18056509229696053728 7970288 3 16630232676399565991 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.08 12.8 3.16 1.89 10.4 1.75 0.85 -3.52 -5.85 -5.73 -1.01 2.33 -0.32 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1106.807 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 37 60 63 31 41 59 56 26 55 53 51 35 46 18 48 61 27 32 25 52 45 62 39 54 43 44 34 57 11 42 47 58 30 24 16 7 17 49 40 28 29 14 23 21 19 50 6 36 13 15 20 1 5 9 38 2 22 10 3 8 33 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 -0.52 11 0.91 12 0.09 13 0.13 14 0.08 15 0.09 16 -0.15 17 -0.15 18 0.08 19 0.42 2 -0.34 20 -0.14 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 0.63 26 0.06 27 1.16 28 0.28 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.34 5 -0.17 6 -0.43 7 -0.57 8 -0.57 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 anion 6 12 13 14 15 16 17 rings 6 18 20 21 22 23 24 rings 28 0 0 0 0 0 0 0 1 2