PC-Compounds ::= { { id { id cid 5281034 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24 }, aid2 { 9, 54, 23, 24, 56, 5, 6, 13, 25, 9, 10, 17, 7, 14, 26, 8, 11, 27, 12, 18, 19, 15, 21, 11, 28, 29, 30, 31, 16, 20, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 41, 42, 43, 22, 44, 45, 46, 47, 48, 23, 49, 50, 51, 52, 53, 23, 24, 55 }, order { 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, 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 } }, stereo { tetrahedral { center 4, above 5, top 13, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 9, bottom 10, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 14, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 18, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 15, bottom 5, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 16, bottom 20, below 32, parity clockwise, type tetrahedral }, planar { left 22, ltop 18, lbottom 23, right 24, rtop 55, rbottom 3, parity opposite, type planar } }, 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 }, conformers { { x { { -54048, 10, -4 }, { 54354, 10, -4 }, { 59979, 10, -4 }, { -24191, 10, -4 }, { -30316, 10, -4 }, { -9912, 10, -4 }, { -825, 10, -4 }, { 14146, 10, -4 }, { -4478, 10, -3 }, { -21612, 10, -4 }, { -6893, 10, -4 }, { 19025, 10, -4 }, { -34897, 10, -4 }, { -4403, 10, -4 }, { -48236, 10, -4 }, { 10142, 10, -4 }, { -30981, 10, -4 }, { 23171, 10, -4 }, { 15493, 10, -4 }, { 33731, 10, -4 }, { -46401, 10, -4 }, { 37868, 10, -4 }, { 42933, 10, -4 }, { 46653, 10, -4 }, { -235, 10, -2 }, { -1008, 10, -3 }, { -785, 10, -4 }, { -21834, 10, -4 }, { -25494, 10, -4 }, { -606, 10, -3 }, { -1218, 10, -4 }, { 18276, 10, -4 }, { -34291, 10, -4 }, { -33969, 10, -4 }, { -10411, 10, -4 }, { -5186, 10, -4 }, { -54664, 10, -4 }, { -53644, 10, -4 }, { 13692, 10, -4 }, { 10808, 10, -4 }, { -21182, 10, -4 }, { -37299, 10, -4 }, { -35047, 10, -4 }, { 2122, 10, -3 }, { 20588, 10, -4 }, { 25743, 10, -4 }, { 9148, 10, -4 }, { 12787, 10, -4 }, { 35279, 10, -4 }, { 36846, 10, -4 }, { -56751, 10, -4 }, { -39862, 10, -4 }, { -44475, 10, -4 }, { -55483, 10, -4 }, { 44073, 10, -4 }, { 62095, 10, -4 } }, y { { -1321, 10, -3 }, { 7676, 10, -4 }, { -16464, 10, -4 }, { 7167, 10, -4 }, { -6313, 10, -4 }, { 9275, 10, -4 }, { -2273, 10, -4 }, { -586, 10, -4 }, { -487, 10, -3 }, { -1753, 10, -3 }, { -1626, 10, -3 }, { 1352, 10, -3 }, { 17348, 10, -4 }, { 22961, 10, -4 }, { 9985, 10, -4 }, { 24863, 10, -4 }, { -8092, 10, -4 }, { -11093, 10, -4 }, { -2425, 10, -4 }, { 16248, 10, -4 }, { -7963, 10, -4 }, { -8755, 10, -4 }, { 5224, 10, -4 }, { -18435, 10, -4 }, { 7364, 10, -4 }, { 9114, 10, -4 }, { -1362, 10, -4 }, { -17245, 10, -4 }, { -27354, 10, -4 }, { -18712, 10, -4 }, { -23949, 10, -4 }, { 13743, 10, -4 }, { 26391, 10, -4 }, { 20419, 10, -4 }, { 30987, 10, -4 }, { 24084, 10, -4 }, { 1119, 10, -3 }, { 14517, 10, -4 }, { 34474, 10, -4 }, { 2555, 10, -3 }, { -7432, 10, -4 }, { -572, 10, -4 }, { -17942, 10, -4 }, { -10907, 10, -4 }, { -2118, 10, -3 }, { -836, 10, -4 }, { 4474, 10, -4 }, { -12589, 10, -4 }, { 17605, 10, -4 }, { 25534, 10, -4 }, { -6174, 10, -4 }, { -1925, 10, -4 }, { -18557, 10, -4 }, { -9716, 10, -4 }, { -2888, 10, -3 }, { -7012, 10, -4 } }, z { { 3325, 10, -4 }, { -7622, 10, -4 }, { 2291, 10, -4 }, { -2289, 10, -4 }, { 2086, 10, -4 }, { 2931, 10, -4 }, { -2359, 10, -4 }, { 2253, 10, -4 }, { -3592, 10, -4 }, { -3812, 10, -4 }, { 537, 10, -4 }, { -2388, 10, -4 }, { 1507, 10, -4 }, { -1303, 10, -4 }, { -735, 10, -4 }, { 2872, 10, -4 }, { 17538, 10, -4 }, { -484, 10, -3 }, { 17587, 10, -4 }, { 987, 10, -4 }, { -18527, 10, -4 }, { -2793, 10, -4 }, { -3786, 10, -4 }, { 133, 10, -4 }, { -13273, 10, -4 }, { 13877, 10, -4 }, { -13341, 10, -4 }, { -14771, 10, -4 }, { -874, 10, -4 }, { 11163, 10, -4 }, { -4822, 10, -4 }, { -13375, 10, -4 }, { -4636, 10, -4 }, { 11985, 10, -4 }, { 3129, 10, -4 }, { -12193, 10, -4 }, { 8063, 10, -4 }, { -9128, 10, -4 }, { -105, 10, -3 }, { 13793, 10, -4 }, { 22334, 10, -4 }, { 22372, 10, -4 }, { 20118, 10, -4 }, { -15646, 10, -4 }, { -1393, 10, -4 }, { 21075, 10, -4 }, { 23207, 10, -4 }, { 20627, 10, -4 }, { 11744, 10, -4 }, { -3955, 10, -4 }, { -21686, 10, -4 }, { -24876, 10, -4 }, { -20548, 10, -4 }, { 12272, 10, -4 }, { 1134, 10, -4 }, { 1775, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050950A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 918485, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40684, 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 17458059391714548225", "10622 236 17844221112036581807", "11578080 2 16843030090501159938", "12011746 2 18334852831840322685", "12107183 9 17689998933946551194", "12166972 35 17988641947549301889", "12236239 1 18040155106518476470", "12403259 226 18340763849396293401", "12788726 201 18195522584935119873", "13224815 77 18202850958719162573", "13288520 33 18340488880629910823", "13544653 18 18409737256950686028", "13862211 1 18413385427883761566", "14790565 3 18338242556894811816", "15099037 51 18410855443138372191", "15183329 4 18408887304608536894", "15188451 53 16128076945713057781", "15196674 1 18410857650582802692", "15536298 74 18342455975699230880", "15788980 27 18411139125554017686", "16752209 62 18337099090866692529", "16945 1 18194969775335725537", "17349148 13 17918275367760718215", "17492 89 18196084680327231343", "17857418 61 18413103940491445862", "18186145 218 17531243967669310681", "19591789 44 18410291389193563970", "19862831 5 17894347774131463562", "200 152 18201720660813346617", "20645477 70 18335418010311960694", "20775438 99 16978106254137312375", "21033648 29 17968081063041012077", "21236236 1 18339924818744566685", "21267235 1 18411145731287838318", "21279426 13 18336263431722069421", "21682296 61 18270688545678983694", "221357 26 18409725175571620965", "221490 88 18191874632712378169", "22393880 68 18113887252665660341", "23402539 116 18342734079094641054", "23522609 53 18126597645390297553", "23559900 14 18341887541041041128", "2871803 45 18187362117096949804", "3004659 81 18260551091937026350", "3286 77 16988553628328285675", "335352 9 18411418367812704389", "34934 24 18340201994590512612", "350125 39 18412548704579161945", "4214541 1 18411419484045200101", "474 4 17458914859084972868", "4921388 177 16298680472334040561", "5104073 3 18412547600070726784", "5283173 99 18115300077441317101", "559249 180 18337105648975785298", "633830 44 17530965825771773016", "7495541 125 17703783739105197552", "9709674 26 18264488558649689147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4763, 10, -1 }, { 1166, 10, -2 }, { 226, 10, -2 }, { 109, 10, -2 }, { 362, 10, -2 }, { 66, 10, -2 }, { 19, 10, -2 }, { -365, 10, -2 }, { -182, 10, -2 }, { 65, 10, -2 }, { -2, 10, -2 }, { -75, 10, -2 }, { -26, 10, -2 }, { -25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1017857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.68", "18 0.14", "2 -0.57", "20 0.06", "22 -0.12", "23 0.49", "24 -0.07", "3 -0.53", "54 0.4", "55 0.15", "56 0.45", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 18, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "5 4 5 9 13 15 rings", "6 4 5 6 7 10 11 rings", "6 6 7 8 12 14 16 rings", "6 8 12 18 20 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }