PC-Compounds ::= { { id { id cid 71360804 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 43, 4, 5, 6, 14, 15, 39, 9, 10, 20, 11, 12, 21, 7, 22, 23, 8, 24, 25, 13, 15, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 16, 17, 38, 18, 40, 19, 41, 19, 42 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -32261, 10, -4 }, { 29022, 10, -4 }, { -24894, 10, -4 }, { 38219, 10, -4 }, { 29509, 10, -4 }, { 15425, 10, -4 }, { 6712, 10, -4 }, { -6998, 10, -4 }, { 52221, 10, -4 }, { 38191, 10, -4 }, { 20999, 10, -4 }, { 24697, 10, -4 }, { -17585, 10, -4 }, { -28696, 10, -4 }, { -11798, 10, -4 }, { -18786, 10, -4 }, { -40997, 10, -4 }, { -31029, 10, -4 }, { -4195, 10, -3 }, { 35304, 10, -4 }, { 39589, 10, -4 }, { 10363, 10, -4 }, { 15451, 10, -4 }, { 542, 10, -3 }, { 11517, 10, -4 }, { 59728, 10, -4 }, { 5365, 10, -3 }, { 54859, 10, -4 }, { 46963, 10, -4 }, { 29563, 10, -4 }, { 38587, 10, -4 }, { 23301, 10, -4 }, { 23201, 10, -4 }, { 10257, 10, -4 }, { 30377, 10, -4 }, { 26586, 10, -4 }, { 14243, 10, -4 }, { -7087, 10, -4 }, { -30906, 10, -4 }, { -10412, 10, -4 }, { -49505, 10, -4 }, { -51398, 10, -4 }, { -23766, 10, -4 } }, y { { 29545, 10, -4 }, { -775, 10, -4 }, { -24318, 10, -4 }, { -2774, 10, -4 }, { 13124, 10, -4 }, { -4452, 10, -4 }, { -7861, 10, -4 }, { -11888, 10, -4 }, { 1716, 10, -4 }, { -1741, 10, -3 }, { 21795, 10, -4 }, { 14126, 10, -4 }, { -3242, 10, -4 }, { -11291, 10, -4 }, { -24779, 10, -4 }, { 10703, 10, -4 }, { -6072, 10, -4 }, { 16066, 10, -4 }, { 7789, 10, -4 }, { 3102, 10, -4 }, { 17272, 10, -4 }, { 209, 10, -3 }, { -13987, 10, -4 }, { 489, 10, -4 }, { -15865, 10, -4 }, { -2658, 10, -4 }, { 12535, 10, -4 }, { -1497, 10, -4 }, { -19607, 10, -4 }, { -20007, 10, -4 }, { -24218, 10, -4 }, { 32322, 10, -4 }, { 20485, 10, -4 }, { 20944, 10, -4 }, { 22043, 10, -4 }, { 5002, 10, -4 }, { 17175, 10, -4 }, { -34245, 10, -4 }, { -3237, 10, -3 }, { 17237, 10, -4 }, { -12509, 10, -4 }, { 12106, 10, -4 }, { 33768, 10, -4 } }, z { { -5143, 10, -4 }, { 1469, 10, -4 }, { 1939, 10, -4 }, { -9742, 10, -4 }, { 6027, 10, -4 }, { -2335, 10, -4 }, { 9906, 10, -4 }, { 6174, 10, -4 }, { -5685, 10, -4 }, { -14063, 10, -4 }, { -3196, 10, -4 }, { 20475, 10, -4 }, { 222, 10, -3 }, { -381, 10, -4 }, { 5905, 10, -4 }, { 6, 10, -2 }, { -4539, 10, -4 }, { -3553, 10, -4 }, { -6079, 10, -4 }, { -18541, 10, -4 }, { 6363, 10, -4 }, { -9501, 10, -4 }, { -7713, 10, -4 }, { 16721, 10, -4 }, { 15692, 10, -4 }, { -12382, 10, -4 }, { -6567, 10, -4 }, { 446, 10, -3 }, { -20268, 10, -4 }, { -20275, 10, -4 }, { -5481, 10, -4 }, { -1056, 10, -4 }, { -13834, 10, -4 }, { -1514, 10, -4 }, { 25545, 10, -4 }, { 26239, 10, -4 }, { 21449, 10, -4 }, { 8166, 10, -4 }, { 865, 10, -4 }, { 2742, 10, -4 }, { -6506, 10, -4 }, { -9302, 10, -4 }, { -2999, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440E12400000026" }, { 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 { 463578, 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 { 40687, 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 { "10498660 4 18187638094452504165", "10608611 8 18340203102180359160", "10646746 165 18408600383634257384", "10764073 3 17837732731602945848", "10922523 26 18271245022994792302", "12173636 292 18336535071698620639", "12500047 106 18409449193673582446", "12916748 109 18260838085118537179", "13134695 92 17346599656266269976", "14251757 17 18341897351073022480", "17041 50 18341620317287596584", "18186145 218 18343018870012944609", "200 152 16774083968261834442", "20510252 161 18337391668560626027", "20645477 56 18410296925527883859", "20645477 70 17275392023255046686", "21069387 34 16559038155770645606", "21524375 3 18042399145463661403", "21864079 5 17967533518591923172", "221357 26 18272087184530056325", "23557571 272 18264491865548127867", "23559900 14 18341610460216488912", "2838139 119 15938066969878815903", "4028521 119 18334571348041477815", "495365 180 17703215304673698666", "5161694 15 18273500061203197886", "5281201 14 18272375282135132980", "5283173 99 18339083684128466780", "6049 1 18270409406931886442", "7399639 24 17626095709124775554", "9709674 26 18268146629033884871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37518, 10, -2 }, { 926, 10, -2 }, { 262, 10, -2 }, { 119, 10, -2 }, { 336, 10, -2 }, { 35, 10, -2 }, { 32, 10, -2 }, { 116, 10, -2 }, { -309, 10, -2 }, { -14, 10, -1 }, { -1, 10, -2 }, { 106, 10, -2 }, { 1, 10, -1 }, { 155, 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 { 784706, 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 { 2169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 38, 32, 4, 7, 28, 35, 30, 11, 25, 29, 27, 44, 26, 22, 15, 5, 16, 24, 36, 8, 12, 33, 1, 34, 43, 6, 10, 37, 39, 31, 40, 9, 42, 18, 23, 21, 2, 3, 41, 19, 17, 14, 20, 13 } } } } }, 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 { "20", "1 -0.53", "14 -0.15", "15 -0.3", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.81", "3 0.03", "38 0.15", "39 0.27", "4 0.27", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "5 0.27", "6 0.27", "7 0.18", "8 -0.18" } }, { 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 { 5, 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 { "8", "1 1 donor", "1 2 cation", "1 3 cation", "1 3 donor", "3 4 9 10 hydrophobe", "3 5 11 12 hydrophobe", "5 3 8 13 14 15 rings", "6 13 14 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }