PC-Compound ::= { id { id cid 12369 }, 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 }, element { br, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8 }, aid2 { 7, 3, 4, 9, 10, 5, 11, 12, 6, 13, 14, 7, 15, 16, 8, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 47329, 10, -4 }, { -6609, 10, -4 }, { 5611, 10, -4 }, { -19619, 10, -4 }, { 18914, 10, -4 }, { -31843, 10, -4 }, { 31005, 10, -4 }, { -44788, 10, -4 }, { -6184, 10, -4 }, { -6398, 10, -4 }, { 5155, 10, -4 }, { 528, 10, -3 }, { -19923, 10, -4 }, { -19899, 10, -4 }, { 19325, 10, -4 }, { 19224, 10, -4 }, { -31508, 10, -4 }, { -31733, 10, -4 }, { 31118, 10, -4 }, { 31594, 10, -4 }, { -53397, 10, -4 }, { -45586, 10, -4 }, { -45357, 10, -4 } }, y { { 425, 10, -3 }, { 4459, 10, -4 }, { -4754, 10, -4 }, { -3598, 10, -4 }, { 2824, 10, -4 }, { 5576, 10, -4 }, { -6382, 10, -4 }, { -2375, 10, -4 }, { 11028, 10, -4 }, { 10891, 10, -4 }, { -11293, 10, -4 }, { -11276, 10, -4 }, { -10364, 10, -4 }, { -9841, 10, -4 }, { 9245, 10, -4 }, { 9541, 10, -4 }, { 12489, 10, -4 }, { 11646, 10, -4 }, { -12753, 10, -4 }, { -12592, 10, -4 }, { 4379, 10, -4 }, { -9182, 10, -4 }, { -8298, 10, -4 } }, z { { 49, 10, -3 }, { -13, 10, -3 }, { -236, 10, -4 }, { 102, 10, -4 }, { -333, 10, -4 }, { -181, 10, -4 }, { -95, 10, -4 }, { 385, 10, -4 }, { 864, 10, -3 }, { -9009, 10, -4 }, { -9033, 10, -4 }, { 8581, 10, -4 }, { -8526, 10, -4 }, { 9116, 10, -4 }, { -9225, 10, -4 }, { 8342, 10, -4 }, { 8319, 10, -4 }, { -9308, 10, -4 }, { 8789, 10, -4 }, { -9073, 10, -4 }, { 161, 10, -4 }, { -8151, 10, -4 }, { 9573, 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 "0000305100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -27287, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "11062470 55 18411138034827503304", "12932764 1 15194991700783359900", "14123238 8 18410011048109312030", "14325111 11 18410856538233641806", "17834072 33 18341893051536452684", "17834076 25 17418375796327277432", "18342897 14 18131634477980818952", "190213 19 17168147823223027051", "20645477 70 18200315416550661830", "20719005 15 18410292514754550890", "22485316 2 18186798075894904739", "23402539 116 13479128021305243803", "42788 4 18410856559645116289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17058, 10, -2 }, { 988, 10, -2 }, { 83, 10, -2 }, { 63, 10, -2 }, { 92, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 65, 10, -2 }, { 2, 10, -1 }, { 16, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 282343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1179, 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 "2012.02.08" }, value ivec { 1, 54, 43, 53, 72, 8, 46, 23, 52, 13, 48, 64, 41, 2, 6, 65, 28, 75, 12, 26, 19, 15, 24, 73, 62, 21, 5, 17, 63, 34, 45, 9, 51, 22, 40, 67, 25, 3, 18, 7, 70, 66, 29, 74, 14, 33, 11, 71, 68, 4, 59, 36, 31, 57, 69, 55, 38, 16, 56, 42, 30, 44, 49, 39, 50, 37, 27, 20, 61, 58, 32, 35, 47, 10, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 -0.23", "7 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 1 hydrophobe", "1 8 hydrophobe", "5 2 3 4 5 6 hydrophobe" } } }, count { heavy-atom 8, 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 1 } }