PC-Compounds ::= { { id { id cid 34192 }, 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 }, element { cl, s, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 7, 10, 7, 5, 6, 7, 8, 17, 18, 9, 19, 20, 21, 22, 23, 24, 25, 26, 11, 27, 28, 12, 13, 14, 29, 15, 30, 16, 31, 16, 32 }, order { single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -61279, 10, -4 }, { 7412, 10, -4 }, { 22799, 10, -4 }, { 34434, 10, -4 }, { 47852, 10, -4 }, { 34058, 10, -4 }, { 22794, 10, -4 }, { 53219, 10, -4 }, { 33582, 10, -4 }, { -4366, 10, -4 }, { -18623, 10, -4 }, { -25283, 10, -4 }, { -24955, 10, -4 }, { -38508, 10, -4 }, { -38181, 10, -4 }, { -44957, 10, -4 }, { 47275, 10, -4 }, { 54559, 10, -4 }, { 25689, 10, -4 }, { 43065, 10, -4 }, { 54033, 10, -4 }, { 46636, 10, -4 }, { 6315, 10, -3 }, { 42374, 10, -4 }, { 2473, 10, -3 }, { 33384, 10, -4 }, { -2489, 10, -4 }, { -2734, 10, -4 }, { -20356, 10, -4 }, { -19771, 10, -4 }, { -43663, 10, -4 }, { -4308, 10, -3 } }, y { { 6992, 10, -4 }, { 2744, 10, -4 }, { -15557, 10, -4 }, { 2085, 10, -4 }, { -2839, 10, -4 }, { 14751, 10, -4 }, { -4872, 10, -4 }, { -11685, 10, -4 }, { 2652, 10, -3 }, { -9335, 10, -4 }, { -5235, 10, -4 }, { 2445, 10, -4 }, { -9188, 10, -4 }, { 6242, 10, -4 }, { -5393, 10, -4 }, { 2324, 10, -4 }, { -8736, 10, -4 }, { 5607, 10, -4 }, { 15201, 10, -4 }, { 15511, 10, -4 }, { -6165, 10, -4 }, { -20264, 10, -4 }, { -15468, 10, -4 }, { 2666, 10, -3 }, { 26199, 10, -4 }, { 35934, 10, -4 }, { -19093, 10, -4 }, { -10637, 10, -4 }, { 556, 10, -3 }, { -15191, 10, -4 }, { 12254, 10, -4 }, { -852, 10, -3 } }, z { { 4807, 10, -4 }, { 1404, 10, -4 }, { -9091, 10, -4 }, { 623, 10, -4 }, { -2541, 10, -4 }, { 7835, 10, -4 }, { -3016, 10, -4 }, { 8585, 10, -4 }, { -1761, 10, -4 }, { -5045, 10, -4 }, { -2573, 10, -4 }, { -12035, 10, -4 }, { 9137, 10, -4 }, { -9744, 10, -4 }, { 11427, 10, -4 }, { 1988, 10, -4 }, { -11759, 10, -4 }, { -4441, 10, -4 }, { 14849, 10, -4 }, { 14047, 10, -4 }, { 18003, 10, -4 }, { 10313, 10, -4 }, { 5976, 10, -4 }, { -8287, 10, -4 }, { -8182, 10, -4 }, { 382, 10, -3 }, { -41, 10, -3 }, { -1581, 10, -3 }, { -21203, 10, -4 }, { 16562, 10, -4 }, { -17189, 10, -4 }, { 20613, 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 "0000859000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 280409, 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 { 5074, 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 8502366754612827878", "11405975 8 18335419101465886210", "12236239 1 16702018656404948703", "12616971 3 18060132158810730037", "13533116 47 17604139329607049507", "13675066 3 17967813872671574022", "14251718 22 12031781470238984323", "14341114 176 17967816046215254180", "15342168 16 18271530900413377381", "17834072 33 18060136587407334751", "18186145 218 18341896328997425974", "18222031 100 15285636642142473935", "19433438 15 17775279491022325733", "19433438 28 17967247594155597093", "20279233 1 18335708225753269359", "20645477 56 18186801370736051639", "20645477 70 18129665188268353982", "212847 35 18131070458939367000", "2297311 6 16878229666652815615", "23402539 116 14692280734363993957", "23503953 91 18131062766768880202", "23532345 1 18343305872375331039", "23557571 272 17095521747461611183", "23559900 14 17530688710055200518", "26918003 58 18411420604820629075", "2838139 119 18200586996355550565", "300161 21 16343697699558625831", "351380 180 18410853256825782784", "351380 3 13551191086793630489", "42 15 17385723578047989698", "474 4 17989211442716487783", "5104073 3 18339639056989315378", "542803 24 17676209078275609526", "633830 44 18261666077704157254", "9971528 1 17418377974519255382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32414, 10, -2 }, { 1327, 10, -2 }, { 163, 10, -2 }, { 108, 10, -2 }, { 208, 10, -2 }, { 94, 10, -2 }, { 1, 10, -2 }, { 141, 10, -2 }, { -263, 10, -2 }, { -221, 10, -2 }, { -6, 10, -2 }, { 5, 10, -1 }, { -9, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 627246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1993, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 6, 3, 5, 27, 23, 28, 24, 12, 7, 11, 10, 2, 9, 26, 8, 25, 29, 16, 20, 14, 13, 19, 22, 15, 21, 17, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.37", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.66", "5 0.3", "6 0.3", "7 0.77" } }, { 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 { 6, 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 { "1", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 } } }