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58 59 60 61 62 -3.1619 -2.4637 0.4102 1.7586 -2.5213 -2.4769 6.6647 -0.2288 0.4524 1.1782 -0.8268 -1.2538 -2.1954 -3.221 -0.237 2.8104 -1.3046 -4.0377 -3.0178 1.0747 -3.8008 4.1596 -1.1194 -4.3067 1.2724 0.1904 4.7616 4.8086 -4.6804 6.0034 6.0483 -0.7395 0.3173 0.1958 1.5087 1.3449 -0.8914 -1.4369 -3.9033 2.8311 2.6563 -4.5407 -4.7967 1.9418 -3.7725 -4.5013 -4.1129 -1.9938 -5.103 -4.1733 2.2876 -3.698 4.2833 4.3679 -4.8355 -5.6117 -3.9069 6.5152 6.5955 -0.3803 -1.3374 -1.333 -0.1647 -4.2092 5.6572 -1.3029 -1.9779 1.7429 -0.7167 -1.147 -1.6878 -1.2556 0.2847 -2.096 0.417 -0.6615 1.5634 -2.177 2.465 -0.5306 -3.1067 2.078 2.316 -1.6655 3.8422 -2.9335 3.4535 4.3211 -0.6185 -2.2385 -4.2285 -0.1848 -1.7323 6.4941 -2.766 -1.1774 -0.4123 -2.1703 -3.1296 -1.8394 -0.6027 -2.2755 -3.1953 -1.4685 0.252 1.4309 3.1399 1.5694 2.6751 4.4755 -2.6304 -2.1645 3.8402 -0.0822 -0.1484 -3.0549 -5.0336 -4.1045 -4.5526 0.6289 -2.144 7.521 6.4763 6.2549 2.634 -0.4102 -0.4651 -0.3646 0.2509 0.0073 0.4627 0.359 -0.9256 0.9892 0.203 1.0025 0.1803 0.3 0.0417 -0.7662 -0.0755 1.5855 -0.4106 -0.0262 -0.1236 -0.3359 -0.2494 -1.1752 -0.1999 -0.3087 -1.0251 0.7521 -1.8538 -0.5898 1.108 -0.5708 -1.0854 -1.8604 1.603 1.5734 0.989 2.0506 -0.5497 -1.8603 -0.3846 1.8434 1.4951 0.0555 -0.8407 -0.5011 0.86 -0.3227 -0.4883 -1.9426 -0.2471 3.4409 -1.8776 1.314 -1.1272 -2.4161 -2.5588 -1.093 1.9496 -0.6958 0.3468 -1.4599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396574D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.5093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17827926122653563473 10290309 65 17764032367643811830 10319926 262 18122048812243253042 10411042 1 18338513148450794150 10675989 125 16463325363873744516 10937287 8 17473262076941273028 1100329 8 18408889516437774273 11488393 25 17760933248256353635 12788726 201 18189353298627371266 13009979 54 17916315011965448227 13140716 1 18190196610897775465 13540713 5 17841729692577703539 13757389 114 18269276763989828909 138480 1 15310971133929840108 13911987 19 17974270050864309557 14068700 675 18059285599825976319 14508225 48 18339910628151561079 14790565 3 17834402211249681936 14844126 61 18263081015977549194 15439362 3 17832979830240182055 15876981 60 18334577945264511654 15961568 22 18339643473128318132 16087824 20 18266736893205975693 16992727 255 18116977920033014519 17686467 74 18127684036747214994 20101258 96 18338244846270402458 21033650 10 18046372763908201686 21344244 246 17763736994063813055 21796203 349 17830499189851778827 21927370 108 18338245958503947611 23559900 14 18049431836309429507 255183 313 18127704733851236003 3178227 256 18264788597065819433 3380486 145 18338812125666798731 3504750 166 18119229689904351562 376196 1 17108471576354659761 4280585 95 18339911705803373111 45266715 3 17331405779464302716 469060 322 18342744039209073234 6036956 94 18188502289550415860 6669772 16 17187290608488843660 6700243 42 17986702357698907678 70251023 43 18264484177852151795 9981440 41 17688869735388800073 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621.01 10.76 7.6 1.28 18.3 12.17 0.37 -11.6 0.13 -6.65 -3.04 -0.92 -0.94 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1354.054 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 17 23 20 14 15 10 3 22 5 4 13 18 21 8 2 19 7 6 11 9 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 0.06 25 -0.15 26 0.08 27 -0.15 28 -0.15 3 -0.36 30 0.16 31 0.16 32 0.28 4 -0.69 44 0.15 48 0.15 5 -0.66 51 0.15 52 0.4 53 0.15 54 0.15 58 0.15 59 0.15 6 0.05 7 -0.62 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 11 13 15 17 rings 6 15 17 20 23 25 26 rings 6 5 8 11 12 13 14 rings 6 7 22 27 28 30 31 rings 32 1 1 0 0 0 0 0 1 1