PC-Compounds ::= { { id { id cid 823599 }, 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 }, element { o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 7, 6, 7, 22, 8, 16, 5, 7, 18, 19, 9, 10, 8, 20, 21, 11, 12, 23, 13, 24, 15, 25, 14, 26, 14, 27, 28, 17, 29, 17, 30, 31 }, order { double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -2955, 10, -4 }, { 7191, 10, -4 }, { 24936, 10, -4 }, { -16895, 10, -4 }, { -2492, 10, -3 }, { 20828, 10, -4 }, { -3679, 10, -4 }, { 26602, 10, -4 }, { -34136, 10, -4 }, { -2321, 10, -3 }, { 33132, 10, -4 }, { -41644, 10, -4 }, { -30717, 10, -4 }, { -39934, 10, -4 }, { 38362, 10, -4 }, { 30153, 10, -4 }, { 36886, 10, -4 }, { -22567, 10, -4 }, { -15305, 10, -4 }, { 26684, 10, -4 }, { 21151, 10, -4 }, { 5704, 10, -4 }, { -35552, 10, -4 }, { -16044, 10, -4 }, { 34208, 10, -4 }, { -48817, 10, -4 }, { -29381, 10, -4 }, { -45777, 10, -4 }, { 43572, 10, -4 }, { 28732, 10, -4 }, { 40879, 10, -4 } }, y { { -17096, 10, -4 }, { -17817, 10, -4 }, { 66, 10, -3 }, { -16669, 10, -4 }, { -4408, 10, -4 }, { -18373, 10, -4 }, { -17218, 10, -4 }, { -4678, 10, -4 }, { -4341, 10, -4 }, { 6986, 10, -4 }, { 1536, 10, -4 }, { 7122, 10, -4 }, { 18449, 10, -4 }, { 18517, 10, -4 }, { 14214, 10, -4 }, { 12993, 10, -4 }, { 20122, 10, -4 }, { -25635, 10, -4 }, { -17623, 10, -4 }, { -24001, 10, -4 }, { -2401, 10, -3 }, { -17637, 10, -4 }, { -13148, 10, -4 }, { 7064, 10, -4 }, { -3157, 10, -4 }, { 7177, 10, -4 }, { 27325, 10, -4 }, { 27443, 10, -4 }, { 19483, 10, -4 }, { 17159, 10, -4 }, { 29996, 10, -4 } }, z { { 13383, 10, -4 }, { -7486, 10, -4 }, { 11621, 10, -4 }, { -6413, 10, -4 }, { -362, 10, -3 }, { -2766, 10, -4 }, { 1122, 10, -4 }, { -644, 10, -4 }, { 6849, 10, -4 }, { -11481, 10, -4 }, { -11108, 10, -4 }, { 9459, 10, -4 }, { -8871, 10, -4 }, { 1598, 10, -4 }, { -8811, 10, -4 }, { 13478, 10, -4 }, { 3689, 10, -4 }, { -3592, 10, -4 }, { -17226, 10, -4 }, { -10119, 10, -4 }, { 6632, 10, -4 }, { -1753, 10, -3 }, { 1306, 10, -3 }, { -19651, 10, -4 }, { -20825, 10, -4 }, { 17614, 10, -4 }, { -14986, 10, -4 }, { 3631, 10, -4 }, { -16749, 10, -4 }, { 23396, 10, -4 }, { 5705, 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 "000C912F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 368709, 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 { 25372, 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 18412820309056310221", "10968037 57 11242239728323193409", "11137873 295 10015576221162050159", "11615756 256 18411705348431079449", "11715629 250 18341608247896913878", "12173636 292 18060132137895192655", "122479 349 18408326600575007571", "12363563 72 8862944991350320844", "12596602 18 15719969027965429397", "12633257 1 15574721312922143625", "14251731 5 9079118885945335636", "14341114 328 16805613602254502404", "14848160 33 8790594905808007969", "15295992 7 18260839154650076290", "15342168 16 18342462500387452277", "15422964 175 11386627634195763442", "17834072 14 8358257021266594395", "1798214 55 18412824698518102916", "18186145 218 17917712400532482066", "19862831 5 16487263178991380834", "21864079 5 18410569604353666964", "22182937 141 18341056314803450395", "22646028 28 8862944974170464716", "22749437 52 18410845543091334677", "23503958 25 18408893940032491097", "23559900 14 17024603183420472291", "25 1 18272655644942342498", "27216 239 18334859428936333033", "312425 83 14549023177794540528", "474 4 18334294258078709223", "49207404 50 18114474391690335043", "4921388 177 14979949307292088293", "6442390 28 18262532475634878107", "7808743 9 18191874641872453796", "8988823 20 14346088576341263439", "90316 7 15864355692966783661", "9882013 296 17385447643531325837" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33402, 10, -2 }, { 885, 10, -2 }, { 244, 10, -2 }, { 127, 10, -2 }, { 64, 10, -2 }, { 1, 10, -1 }, { 13, 10, -2 }, { -574, 10, -2 }, { 38, 10, -2 }, { -2, 10, -1 }, { -7, 10, -2 }, { -23, 10, -2 }, { -18, 10, -2 }, { 45, 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 { 705563, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1858, 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 { 2, 115, 99, 124, 146, 56, 48, 149, 62, 154, 28, 18, 164, 90, 163, 19, 93, 23, 157, 15, 45, 59, 17, 24, 27, 137, 138, 132, 20, 152, 97, 46, 60, 112, 151, 3, 123, 29, 109, 71, 155, 67, 26, 36, 69, 153, 114, 89, 41, 51, 148, 63, 96, 68, 150, 111, 55, 127, 44, 165, 39, 110, 88, 86, 118, 145, 12, 54, 135, 121, 10, 25, 8, 128, 43, 136, 140, 76, 70, 130, 5, 102, 4, 143, 64, 117, 7, 125, 158, 57, 73, 82, 108, 129, 101, 126, 144, 98, 120, 34, 9, 107, 6, 74, 156, 119, 159, 1, 11, 160, 33, 81, 65, 83, 92, 134, 162, 131, 85, 30, 116, 161, 66, 91, 113, 31, 32, 53, 122, 95, 147, 47, 49, 100, 103, 37, 94, 14, 84, 50, 106, 139, 105, 13, 133, 72, 52, 104, 87, 75, 58, 141, 78, 61, 142, 22, 79, 16, 21, 35, 38, 40, 77, 42, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.16", "17 -0.15", "2 -0.73", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "4 0.2", "5 -0.14", "6 0.44", "7 0.57", "8 0.17", "9 -0.15" } }, { 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 { 5, 10, 0 } }, { 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 { "5", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 3 8 11 15 16 17 rings", "6 5 9 10 12 13 14 rings" } } }, count { heavy-atom 17, 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 2 } } }