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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 -2.9438 -4.169 3.5506 1.763 -2.4314 2.1583 -1.6685 4.478 0.08 -1.1133 -0.31 1.337 0.3592 -2.8225 -1.6193 -5.355 1.887 0.9766 -6.461 -5.1885 0.4561 -4.5762 -3.249 -0.4192 -3.3855 1.8027 3.4043 -0.0118 2.2244 1.3293 5.8238 6.5906 0.797 6.706 -1.1496 -0.9846 1.11 2.141 1.0562 -0.559 -3.5809 -5.5364 1.163 2.7619 1.2316 0.2694 -7.3476 -6.6491 -4.5231 -5.2186 -5.1531 -4.3938 -2.5044 -4.0389 -2.5974 2.5221 -0.7595 3.2641 -4.5223 4.3692 6.3296 5.7876 6.0978 7.5962 1.3146 0.0064 0.3977 7.1802 5.7255 7.317 3.0997 -2.0209 3.3027 -5.9018 0.8975 2.5524 -2.7041 2.8496 0.5277 1.2606 -0.9325 0.6708 1.1739 -0.5318 -1.3599 2.6373 2.0972 2.5715 2.4155 3.0819 -2.0767 1.4712 1.9045 -3.1681 -0.846 -2.302 2.9292 -4.4629 -3.5912 -4.6559 3.1972 2.004 -6.9509 0.8606 0.9814 2.3458 0.3444 0.0177 0.537 1.2184 -0.7599 3.3848 2.7923 2.1276 2.9172 3.2976 3.0317 1.4092 2.5243 4.1458 0.9673 0.7615 -3.2713 -0.0383 -0.9967 -1.4893 -5.2462 -3.7526 -2.2 2.5137 3.5926 3.9975 1.634 2.33 -7.8711 -6.7835 -7.1148 1.1959 0.4404 0.0555 0.1824 2.1333 -1.5523 -1.07 0.7332 0.1433 0.2893 0.495 0.5802 1.2928 0.3885 1.4869 -0.8076 0.8383 0.5254 -0.8528 1.5124 -0.7192 -1.8424 -2.2765 -0.0167 -0.3607 0.2109 -0.0486 2.224 -0.3793 -0.3835 -0.3923 -0.7264 -0.7279 0.0966 -0.461 -1.0521 0.5369 2.3543 1.2721 2.5097 1.1347 -1.3692 -1.4066 0.0834 -0.0894 1.9518 2.1594 -1.7261 -0.3049 -1.7553 -2.1962 -2.9241 -2.4774 0.4221 -1.1755 0.3265 2.5709 2.97 -0.4044 -0.3873 -1.0004 3.0213 1.4408 0.9841 -0.6504 -1.3679 -0.7504 -1.3427 -1.7915 -0.0454 1.4648 0.7818 0.1162 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396579300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.5093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17969236692795854915 10940486 97 18046915054868839956 11297750 10 17755059387174883883 11763715 3 16964088648602270652 12422481 6 17967532385327296580 13540713 4 18187940426428298721 14508225 48 17619348702023461607 14866123 147 17623867012041162250 15230672 131 18410298043458947612 15439362 3 18193272997288223277 15775530 1 18262531299467323843 16628084 112 18123747814604675790 16988056 13 17903341616302412261 20771845 165 18115305566605031701 20775438 99 18265309769925574239 23559900 14 18193274092598855049 23569943 247 14115310870166985876 24771750 20 18336838514973952399 4015057 19 17832717777068874963 4017518 198 18411981356726442348 4409770 3 18121493828699121965 44802255 64 18264497354759107508 46194498 28 18046329857068896605 5080951 261 17487051416983614708 5085150 59 18339910602344587064 6669772 16 18412825763685784685 9981440 41 18409166649424147193 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 656.3 11.85 8.5 1.62 1.06 16.1 -0.2 -18.47 3.69 7.33 4.25 -1.99 -0.3 3.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1397.671 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 11 6 3 8 9 2 13 10 4 7 12 14 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.19 17 0.3 18 0.3 19 -0.2 2 -0.68 20 -0.2 22 0.16 23 0.57 24 -0.15 25 0.28 26 -0.15 27 0.69 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 42 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 53 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.66 60 0.37 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 11 15 21 24 rings 6 21 24 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings 34 1 1 0 0 0 0 0 1 2