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58 59 60 0.0778 5.5802 -5.1349 1.6401 2.7488 3.3416 1.9015 3.364 3.723 2.5268 0.9196 0.8941 0.8229 1.3913 5.111 -0.4322 1.9563 1.2355 -0.2046 -0.4674 0.4644 -1.3725 -0.9068 -2.7955 -3.2854 -3.6774 -4.6571 -5.049 -5.539 -4.1775 4.0316 1.8513 2.8991 4.3769 3.7147 3.1637 1.9403 1.0916 3.0218 5.8178 5.1007 2.3962 2.7783 -0.6258 -1.3028 1.2946 1.6681 -0.3187 -0.9008 -0.8243 0.8124 -1.5686 6.4661 -2.5875 -3.3402 -5.7356 -6.6084 -4.7317 -3.6522 -3.4901 2.0879 -3.3486 1.0423 1.1689 -2.7749 -0.4063 -0.0647 0.0096 -1.8556 1.2805 -1.1875 3.4769 2.1884 -2.4799 -2.2092 4.2327 4.3976 5.6985 5.2765 -0.9664 -3.4889 -1.9857 -3.2456 -1.7298 -0.4521 -2.7603 -0.2048 -2.5129 -1.2353 2.0485 0.2604 0.1429 -0.7477 0.1855 -1.9936 2.1623 1.3774 3.2965 -3.7393 -1.3943 -2.4288 3.9669 4.5831 4.7439 3.6043 6.3887 6.1984 4.8304 6.1161 0.0031 -4.482 -4.0619 -3.5521 0.3225 -3.7628 -3.313 -1.0483 2.9778 1.8186 2.236 1.2549 0.6077 -0.4093 -0.1923 -0.1211 0.1389 0.567 -1.3406 0.4383 -1.3498 0.2516 -0.4827 0.2787 -0.065 -0.0892 -0.3894 0.1286 0.4658 0.6946 0.3083 -0.3795 0.0123 -0.3394 0.0691 -0.2016 0.3954 -0.1463 0.451 0.1799 -0.7361 0.6776 1.6429 -1.982 -1.7157 1.5283 -1.2288 -2.2681 -1.5427 -0.2748 0.0992 -1.1623 1.0363 -0.571 -1.3413 -0.1789 -0.3844 1.3372 1.6892 0.6139 0.63 -0.6567 -0.6146 0.2621 -0.4958 0.6439 0.712 0.2264 -0.9048 -1.6693 0.0958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396695000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.6588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.05 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17108712416936155274 10190206 1 18194152710233344116 10411042 1 18410575063589877266 10439779 11 18268422606695400952 10937287 8 17401770121136482825 11513181 2 17911526711824707815 12293681 160 18046092568820741396 12403259 226 18334573590194079207 12788726 201 18117557315020975578 12925494 130 18410575068686438201 13004483 165 18337943516345775570 13140716 1 18337386037637162410 13590594 115 18337962198624831819 1361 2 17617376629852345635 138480 1 18410856598368621177 13965767 371 17538544905087275301 14028597 1 17604980426428521090 140371 6 18193563259340311974 14363568 33 18265347264261924721 14394314 77 18411426089900489568 144659 178 18193843643443023308 14466204 15 18409441518292451794 14790565 3 17689434210736534696 14955137 171 18409448085398284482 15081414 286 18341338876475614466 15082195 135 18124295346152421247 15320467 1 18050567640906689765 15400415 2 17402049393782492609 16087824 20 18122627154863570817 16992752 21 18337681807204434070 17138139 8 17045371772236604317 17980427 23 17768227352907954514 17980427 26 17836921575093680676 18681886 176 18412538829801015418 19246450 95 17692787691184486992 19930381 70 18049159166695494893 20567600 299 18410291445460941661 21033648 29 17845069853645904411 21133410 127 17753037578507436293 21796203 349 17904244435338765112 22113638 7 18341607131321650015 23559900 14 18337944693161195515 350125 39 18337396045359445807 4015057 19 18335696174634608675 463206 1 18264778662121271617 46939830 39 17968382242858348021 5265222 85 17471583595290798284 57124632 79 17980475985952965609 5776283 40 17759541245192569892 581034 39 17323801535545848397 6086070 43 18189872298218155607 6287921 2 17901106631548739661 653340 110 17907570333822043544 7399639 24 17254005654016213379 7808743 9 17186437387650766705 79837 15 17546157507408044888 9777508 108 17691397517469905714 9981440 41 17184463764114969650 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.82 9.77 7.59 0.89 10.38 10.13 0.1 -6.54 0.09 -6.85 -0.97 -0.35 0.24 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1289.66 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 9 10 19 13 8 4 14 15 16 5 6 12 3 20 11 7 18 17 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.57 10 0.3 11 -0.14 12 0.06 13 0.57 14 0.1 15 0.28 2 -0.68 20 -0.15 21 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 39 0.4 4 -0.66 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 7 0.44 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 5 12 16 17 18 19 rings 5 4 6 7 8 10 rings 6 11 14 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 5 6 7 9 11 14 rings 30 3 3 0 0 0 0 0 1 1