PC-Compounds ::= { { id { id cid 58877409 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 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 }, element { o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 22, 22, 23, 24, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 12, 40, 16, 44, 17, 51, 20, 21, 23, 53, 26, 30, 58, 13, 27, 28, 26, 55, 56, 12, 13, 14, 33, 20, 21, 16, 34, 15, 35, 36, 17, 18, 37, 19, 38, 22, 24, 20, 23, 21, 26, 39, 25, 29, 25, 41, 42, 43, 30, 45, 46, 47, 48, 49, 50, 31, 52, 32, 32, 54, 57 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 14, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 20, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 11, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 17, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 19, below 38, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 22, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 16, top 21, bottom 26, below 39, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 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 }, conformers { { x { { -10897, 10, -4 }, { -37518, 10, -4 }, { 25911, 10, -4 }, { -5291, 10, -4 }, { -33745, 10, -4 }, { 20723, 10, -4 }, { -58045, 10, -4 }, { 43234, 10, -4 }, { -20004, 10, -4 }, { -49868, 10, -4 }, { -1432, 10, -3 }, { -14116, 10, -4 }, { -19676, 10, -4 }, { -373, 10, -4 }, { 10906, 10, -4 }, { -33783, 10, -4 }, { 25048, 10, -4 }, { 10226, 10, -4 }, { -3434, 10, -3 }, { -3199, 10, -4 }, { -28083, 10, -4 }, { 36091, 10, -4 }, { 21166, 10, -4 }, { 2775, 10, -3 }, { 34137, 10, -4 }, { -4858, 10, -3 }, { 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-4 }, { -11573, 10, -4 }, { 6561, 10, -4 }, { -13466, 10, -4 }, { 12664, 10, -4 }, { -6898, 10, -4 }, { -1264, 10, -3 }, { 33036, 10, -4 }, { 31236, 10, -4 }, { 12746, 10, -4 }, { -13618, 10, -4 }, { 5866, 10, -4 }, { -7292, 10, -4 }, { 13291, 10, -4 }, { 8743, 10, -4 }, { 12885, 10, -4 }, { 25834, 10, -4 }, { 12963, 10, -4 }, { 11656, 10, -4 }, { -13096, 10, -4 }, { -18587, 10, -4 }, { 19427, 10, -4 }, { 15548, 10, -4 }, { 2415, 10, -4 }, { 4945, 10, -4 }, { 31708, 10, -4 }, { 29635, 10, -4 }, { 43904, 10, -4 }, { 26005, 10, -4 }, { 29945, 10, -4 }, { 41904, 10, -4 }, { 28807, 10, -4 }, { 23009, 10, -4 }, { -30406, 10, -4 }, { 10789, 10, -4 }, { -31341, 10, -4 }, { -29827, 10, -4 }, { -12506, 10, -4 }, { -29248, 10, -4 } }, z { { 25052, 10, -4 }, { -20558, 10, -4 }, { 4988, 10, -4 }, { -248, 10, -3 }, { 16824, 10, -4 }, { -465, 10, -4 }, { -2474, 10, -4 }, { -13949, 10, -4 }, { -6049, 10, -4 }, { -10095, 10, -4 }, { 9442, 10, -4 }, { 11491, 10, -4 }, { -4588, 10, -4 }, { 12595, 10, -4 }, { 3812, 10, -4 }, { -6932, 10, -4 }, { 8378, 10, -4 }, { 2566, 10, -4 }, { -4563, 10, -4 }, { 3276, 10, -4 }, { 8815, 10, -4 }, { 98, 10, -3 }, { 23, 10, -4 }, { 23471, 10, -4 }, { -2768, 10, -4 }, { -559, 10, -3 }, { 515, 10, -4 }, { -20183, 10, -4 }, { -1667, 10, -4 }, { -949, 10, -3 }, { -8209, 10, -4 }, { -12167, 10, -4 }, { 17092, 10, -4 }, { -12086, 10, -4 }, { 23174, 10, -4 }, { 11676, 10, -4 }, { -6343, 10, -4 }, { -442, 10, -4 }, { -12372, 10, -4 }, { 26232, 10, -4 }, { 29315, 10, -4 }, { 2592, 10, -3 }, { 2701, 10, -3 }, { -26251, 10, -4 }, { -5033, 10, -4 }, { 10836, 10, -4 }, { 1326, 10, -4 }, { -25652, 10, -4 }, { -25498, 10, -4 }, { -20952, 10, -4 }, { -4684, 10, -4 }, { 1415, 10, -4 }, { 2435, 10, -4 }, { -10215, 10, -4 }, { -12473, 10, -4 }, { -11152, 10, -4 }, { -17351, 10, -4 }, { -18349, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038265E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1079246, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 91467, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18261112997485453178", "10498660 4 17895185576159066196", "11640471 11 15430033249217807272", "117089 54 17476070706940244127", "12236239 1 16630533963516950467", "12403259 226 18413103965860407552", "12788726 201 17894622656645046617", "13224815 77 18411415115862811736", "13402501 40 18411419522520323998", "13944108 23 16245178949292020052", "14251757 17 18411984624785116890", "14347332 77 18411413986265515151", "14713325 29 18261122845961462017", "14790565 3 17475804143108276560", "14910302 57 18271517675897595921", "14955137 171 18192160498195315209", "15163728 17 16444736156857327301", "15219462 58 16950563320099245032", "15324884 4 17975690911628297257", "17349148 13 17822284699810107581", "17357779 13 18409448119620314069", "200 152 17704356571461829818", "21033648 29 18411411843203402816", "221357 26 18342457040871966044", "22182313 1 18271509958147573952", "22393880 68 18338796698318201942", "22907989 373 18115608009448083020", "23557571 272 18260543450662763973", "23559900 14 18262236732607549912", "23569914 152 17549520930736532967", "23598288 3 16557922112618497545", "244849 19 17560214990981330385", "3380486 145 17978239575302312851", "350125 39 18341618096436343209", "46194498 28 18337110185057674044", "463206 1 18129940225041433030", "469060 322 16081672006018433985", "497634 4 17989215832378526147", "508706 21 18333735684760428428", "5252454 2 17754168679054826765", "59755656 215 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"2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 19, 24, 17, 27, 10, 4, 5, 7, 3, 20, 25, 31, 13, 30, 16, 2, 8, 22, 15, 29, 9, 6, 18, 26, 12, 23, 11, 21, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.68", "10 -0.8", "12 0.4", "13 0.27", "15 0.14", "16 0.28", "17 0.42", "18 -0.12", "19 0.12", "2 -0.68", "20 0.49", "21 0.45", "22 -0.14", "23 0.05", "25 0.03", "26 0.57", "27 0.27", "28 0.27", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.15", "32 -0.15", "4 -0.57", "40 0.4", "44 0.4", "5 -0.57", "51 0.4", "52 0.15", "53 0.45", "54 0.15", "55 0.37", "56 0.37", "57 0.15", "58 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "18", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 19 anion", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 cation", "6 11 12 13 16 19 21 rings", "6 11 12 14 15 18 20 rings", "6 15 17 18 22 23 25 rings", "6 22 25 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 7, atom-chiral-def 4, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 70 } } }