PC-Compounds ::= { { id { id cid 54607139 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 22, 33, 22, 8, 8, 7, 15, 29, 10, 18, 11, 13, 16, 11, 14, 23, 13, 14, 22, 24, 17, 19, 25, 26, 27, 18, 28, 20, 21, 30, 21, 31, 32 }, order { double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 10, rtop 14, rbottom 11, 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 }, conformers { { x { { -51389, 10, -4 }, { -42764, 10, -4 }, { -38268, 10, -4 }, { 61756, 10, -4 }, { 44836, 10, -4 }, { 6315, 10, -4 }, { 116, 10, -3 }, { 49727, 10, -4 }, { -32212, 10, -4 }, { -11443, 10, -4 }, { -19187, 10, -4 }, { -31704, 10, -4 }, { -39444, 10, -4 }, { -18699, 10, -4 }, { 19805, 10, -4 }, { -40126, 10, -4 }, { 27989, 10, -4 }, { 41393, 10, -4 }, { 25028, 10, -4 }, { 46615, 10, -4 }, { 38433, 10, -4 }, { -37822, 10, -4 }, { -1377, 10, -3 }, { -13676, 10, -4 }, { -44294, 10, -4 }, { -33991, 10, -4 }, { -48372, 10, -4 }, { 23917, 10, -4 }, { 1737, 10, -4 }, { 18754, 10, -4 }, { 57007, 10, -4 }, { 42495, 10, -4 }, { -41487, 10, -4 } }, y { { 6994, 10, -4 }, { -18748, 10, -4 }, { -27902, 10, -4 }, { 9585, 10, -4 }, { 23265, 10, -4 }, { -5893, 10, -4 }, { 6529, 10, -4 }, { 1171, 10, -3 }, { 19655, 10, -4 }, { 6829, 10, -4 }, { 19413, 10, -4 }, { -564, 10, -3 }, { 6998, 10, -4 }, { -5722, 10, -4 }, { -8011, 10, -4 }, { 32359, 10, -4 }, { 281, 10, -3 }, { 697, 10, -4 }, { -20946, 10, -4 }, { -12238, 10, -4 }, { -23059, 10, -4 }, { -18686, 10, -4 }, { 28557, 10, -4 }, { -15323, 10, -4 }, { 33806, 10, -4 }, { 41125, 10, -4 }, { 32067, 10, -4 }, { 1289, 10, -3 }, { -13395, 10, -4 }, { -29464, 10, -4 }, { -14265, 10, -4 }, { -33132, 10, -4 }, { -10588, 10, -4 } }, z { { 4294, 10, -4 }, { 1627, 10, -3 }, { -42, 10, -2 }, { 7817, 10, -4 }, { 4901, 10, -4 }, { -8075, 10, -4 }, { -812, 10, -3 }, { 4947, 10, -4 }, { -1539, 10, -4 }, { -5153, 10, -4 }, { -4599, 10, -4 }, { 934, 10, -4 }, { 147, 10, -3 }, { -214, 10, -3 }, { -4825, 10, -4 }, { -947, 10, -4 }, { -1582, 10, -4 }, { 1648, 10, -4 }, { -4841, 10, -4 }, { 1633, 10, -4 }, { -1615, 10, -4 }, { 3723, 10, -4 }, { -6812, 10, -4 }, { -1991, 10, -4 }, { 9074, 10, -4 }, { -3285, 10, -4 }, { -8145, 10, -4 }, { -1569, 10, -4 }, { -13143, 10, -4 }, { -7343, 10, -4 }, { 4096, 10, -4 }, { -1627, 10, -4 }, { 21573, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03413D2300000005" }, { 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 { 777027, 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 { 55961, 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 { "10319926 262 18265040363374214698", "11045977 3 18339361851326095484", "11370993 144 18267304235702470389", "11405975 8 18337670789700131378", "11552529 35 18060135470642322343", "12107183 9 17832420891385210946", "12403259 118 18341036476708316624", "12507560 40 18340487777002650996", "12892183 10 18408606967571605294", "12925494 130 18343295942717892249", "13583140 156 18202275918206287605", "13668630 136 13984670213466312288", "14178342 30 18187088325542425399", "14341114 176 18412268298484669056", "14844126 61 18335140942731890731", "15042514 8 18334588941008393387", "15196674 1 18411417293828059558", "16126227 98 17907579487063074224", "17349148 13 15647055958352199346", "17844677 252 18341901770589023742", "1813 80 16805612434096972324", "21065198 57 18339080367817426958", "21065199 12 18410577258096060710", "21673915 165 18408322202671148598", "21859007 373 17388809782871009373", "22122407 14 17060345115104528073", "23559900 14 18126001564396264662", "245318 6 17171817078832029140", "3545911 37 18411421670304866724", "4015057 19 18200013072180127573", "4073 2 18187370922028125722", "4214541 1 18337673001333917165", "5104073 3 18336827498715173586", "5364581 5 18339633559758724248", "5924683 9 18413103979251932615", "77779 3 18411418371759264886", "90127 26 18202006482312765942", "9709674 26 18198064681472024215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40846, 10, -2 }, { 1319, 10, -2 }, { 306, 10, -2 }, { 85, 10, -2 }, { 835, 10, -2 }, { 18, 10, -2 }, { 11, 10, -2 }, { 19, 10, -1 }, { 338, 10, -2 }, { -213, 10, -2 }, { 15, 10, -2 }, { -2, 10, -1 }, { -17, 10, -2 }, { 139, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 879763, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 56, 57, 6, 14, 29, 58, 45, 52, 44, 55, 46, 38, 24, 16, 22, 48, 41, 13, 1, 47, 19, 51, 15, 42, 23, 39, 20, 17, 35, 34, 33, 37, 40, 21, 43, 2, 36, 18, 30, 27, 49, 54, 9, 28, 50, 53, 10, 4, 3, 32, 31, 12, 11, 26, 8, 25, 7 } } } } }, 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 { "30", "1 -0.57", "10 0.42", "11 -0.14", "12 0.03", "13 0.54", "14 -0.14", "15 0.1", "16 0.14", "17 -0.15", "18 0.13", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.71", "23 0.15", "24 0.15", "28 0.15", "29 0.4", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "4 -0.52", "5 -0.52", "6 -0.46", "7 -0.49", "8 0.91", "9 -0.12" } }, { 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 { 4, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "3 2 3 22 anion", "6 15 17 18 19 20 21 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }