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-2.6459 -2.4677 -1.9205 -1.225 -5.2589 -2.7875 0.9395 1.8659 1.669 -4.2238 2.5139 2.2549 2.0396 1.7316 3.3664 2.9261 2.8922 2.4027 3.5556 2.9999 -3.9275 -3.4711 -1.5542 -3.3362 -1.7024 -1.4252 -3.0585 -1.1767 -2.3931 -0.8343 -5.2035 -5.7397 -5.9254 0.4943 -3.48 -4.8195 -4.8909 2.3711 2.2006 1.5421 1.2837 3.8821 3.3901 3.0418 2.4623 4.4059 -4.9175 0.0102 -0.2006 1.8008 0.2335 -0.8273 0.5754 -0.1525 -1.7099 -0.7722 1.4488 0.7788 -0.2024 0.6067 0.0083 1.1952 -1.3187 0.4384 1.7168 -1.7947 1.7255 -2.0244 2.8083 -3.0172 2.8168 -3.2468 3.3582 -3.7433 -1.4126 1.1443 -0.9434 -2.5179 -2.1768 -0.7187 -1.1442 1.7267 2.3788 1.6036 -1.0673 0.6169 -0.4586 0.0797 0.8445 -0.3126 1.2283 1.3016 -1.2427 1.3129 -1.6536 3.2308 -3.4047 3.2437 -3.8115 -0.3972 0.1535 -0.6791 2.4775 1.8808 -1.0078 -0.2687 -2.076 0.5856 -1.3662 -2.5601 -1.4197 -0.2199 -1.5227 1.7165 0.2741 0.0934 0.2417 3.5821 1.1975 1.4009 -1.1715 -0.9465 1.0307 1.3708 -1.3381 -0.9765 -0.2371 0.1821 0.3665 -2.8911 1.0581 -1.6371 -1.0664 -2.8895 -3.4056 -2.1763 -1.0759 0.3895 -2.1916 -2.0687 -0.6918 1.2782 4.2741 4.1077 3.2239 2.1905 2.3343 -2.0438 -1.8635 1.888 2.273 -2.3254 -1.9023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002E98300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17534655846808620460 11477941 20 17764327050684935846 11488393 25 18187369805505154218 11578080 2 17386586668821568613 121448 382 17909823576618328068 12160290 23 17399242335857662258 12363563 72 18047178653563630774 12549972 3 17676773054900612913 12553582 1 18053391998193838878 12633046 712 17753351793559900627 12633257 1 16484427370942217530 12707595 3 18116152160313981202 12788726 201 16964061706441039210 133893 2 18411415094604239946 13681431 1 18265327314317883858 13911987 19 18046621488794267509 14955137 171 17911269159615563318 15219462 58 18046945707791234417 15842332 3 17917997161470345723 17974551 9 17684130956680801937 1813 80 18055073164484055006 19319366 153 18056224528814139761 20101258 96 17834397818214939290 20739085 24 18057317297902539902 21033648 29 17903902693597740604 21796203 349 17979106840953551154 22182313 1 17458355151879040291 23557571 272 16443072728892670057 23559900 14 18190441810379828303 244849 19 17822297855801467417 25147074 1 17918278627867690785 27425 322 17769684171065330817 312423 11 17918279740259010511 3380486 145 17622161265583785911 376196 1 17101102975769383285 469060 322 17609780064923440307 59554788 248 17460883044622123588 59755656 520 17980219778849287512 6049 1 17531260413215047185 633830 44 17985851412707966228 6691757 9 17980474883212409928 70251023 43 18264480694638611443 7615 1 17917990547210147385 81228 2 17256804491392996752 9981440 41 17898828378604729573 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 559.67 8.84 4.85 2.54 4.88 2.17 1.59 -1.63 0.67 -11.12 -0.29 3.99 -0.37 -1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1214.687 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 26 12 40 32 16 39 36 31 34 22 20 33 38 37 27 23 3 25 24 28 19 30 10 9 15 17 14 29 18 6 21 13 8 5 7 11 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.19 13 0.28 14 0.27 15 0.66 16 0.57 17 -0.14 18 -0.14 19 0.28 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.19 3 -0.56 4 -0.43 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.81 7 0.27 8 0.27 9 0.06 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 6 1 3 acceptor 1 5 acceptor 1 6 cation 6 17 20 22 24 26 28 rings 6 18 21 23 25 27 29 rings 8 6 7 8 9 10 11 12 13 rings 29 4 4 0 0 0 0 0 1 1