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-2.2747 -5.2361 5.1021 4.4536 -4.9424 0.5542 1.5605 5.4307 -0.2208 -2.5738 -1.5467 1.5563 2.5627 2.5604 1.877 0.3748 -1.2844 0.9755 1.4213 -0.7181 -1.4582 -2.5301 -3.1179 3.567 2.4046 -5.3853 1.1186 -3.0999 -6.2349 5.8544 4.6961 -4.5817 -4.6076 -6.0373 -0.223 1.5738 0.5904 -3.6114 1.5543 3.3445 3.3406 -3.1602 0.42 -1.6412 -0.8512 1.4016 1.3006 1.3751 -0.3824 0.047 1.0389 0.7899 1.7347 2.0317 2.1942 -0.5791 -0.0717 0.9349 0.9535 1.6387 1.7522 -1.453 -0.7039 0.3508 2.5655 1.8473 1.2446 -1.7176 -0.0104 2.2042 -1.1308 -1.0093 0.9162 1.4351 0.8323 -1.387 -1.0368 -2.6447 0.9276 -1.8631 -1.7417 -2.1686 -1.283 -2.8908 -2.21 0.9886 2.6597 3.1032 2.5911 3.0499 -2.3619 -1.1938 -0.3988 3.5709 2.2638 1.1838 2.9254 -0.8889 -0.7282 0.6472 1.5204 0.443 -2.0743 -1.7471 -1.4138 -0.3137 -3.1836 -2.183 -1.9784 -0.7533 -3.6128 -2.4019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A456C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 147.6733 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10974685 15 17899401258464140478 10985338 8 16372393780227501124 11115154 58 17489019367189517297 11285246 1 18271239405104203301 11297750 10 18046930421538950018 11421498 54 17908410360468339245 11445158 3 17980238388726005019 11578080 2 17837225023054499171 11621639 336 17621890790525723137 12633046 712 18196959839879101820 12788726 201 18124604089591501314 13911987 19 18264501589106380646 14068700 675 13901897887053187054 14415360 78 18409738361158305617 15198563 99 17985271768523127988 15297060 5 17895482406382468525 15324884 4 18116161158275364665 15484559 13 18267286652502675191 15684973 49 17691968164337816626 15775530 1 18121211249536092898 15815584 197 17475456847994540616 16114785 44 17766592078554079208 19315958 150 17765170740880390907 20775438 99 17841683465163890407 21716022 299 17541653916228801359 21857420 4 17111521673244780797 27425 322 18194095591210144685 3388396 114 18126577708700287830 4058900 60 17898294905439096295 44802255 64 17678201363423820046 508180 173 18340763737405572585 5265222 85 18113909247103883367 613672 6 18343590642552021130 9658208 31 18187358878739048929 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 874.89 12.28 8.62 3.1 1.77 7.08 -1.06 -0.17 -16.92 2.95 4.55 -0.71 -0.44 7.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1940.188 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 478.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 17 37 7 25 46 40 13 34 36 27 35 2 18 38 4 47 41 30 45 21 24 44 42 11 3 16 20 39 12 26 28 32 5 19 10 48 14 22 6 8 29 43 33 15 23 31 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.14 15 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.18 20 -0.14 21 0.44 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 0.18 39 -0.15 4 -0.57 40 -0.15 41 0.11 42 -0.15 43 -0.15 44 -0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 -0.42 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 10 11 12 13 rings 5 7 9 10 16 18 rings 5 8 11 12 15 17 rings 6 19 23 24 28 29 32 rings 6 20 25 26 33 34 38 rings 6 22 30 31 39 40 41 rings 6 27 36 37 42 43 44 rings 44 4 4 0 0 0 0 0 1 4