PC-Compounds ::= { { id { id cid 968 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22 }, aid2 { 5, 8, 9, 12, 17, 18, 15, 31, 16, 32, 19, 21, 24, 35, 36, 37, 23, 24, 17, 20, 21, 21, 23, 34, 16, 17, 25, 18, 26, 27, 19, 28, 29, 30, 22, 24, 23, 33 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 16, bottom 17, below 25, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 18, below 26, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 13, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 18, above 2, top 16, bottom 19, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { -54338, 10, -4 }, { -428, 10, -3 }, { 5407, 10, -4 }, { -20451, 10, -4 }, { -39293, 10, -4 }, { 7532, 10, -4 }, { 30935, 10, -4 }, { -54427, 10, -4 }, { -54299, 10, -4 }, { 53486, 10, -4 }, { 32047, 10, -4 }, { -65248, 10, -4 }, { 18216, 10, -4 }, { 30396, 10, -4 }, { 1171, 10, -4 }, { -13855, 10, -4 }, { 5985, 10, -4 }, { -15435, 10, -4 }, { -28416, 10, -4 }, { 30535, 10, -4 }, { 1792, 10, -3 }, { 42358, 10, -4 }, { 42787, 10, -4 }, { 31268, 10, -4 }, { 4576, 10, -4 }, { -17736, 10, -4 }, { 7023, 10, -4 }, { -14933, 10, -4 }, { -28861, 10, -4 }, { -28948, 10, -4 }, { 2398, 10, -4 }, { -18127, 10, -4 }, { 51818, 10, -4 }, { 30335, 10, -4 }, { 31392, 10, -4 }, { -62831, 10, -4 }, { -62707, 10, -4 } }, y { { 3473, 10, -4 }, { 3581, 10, -4 }, { -24438, 10, -4 }, { -9914, 10, -4 }, { 2725, 10, -4 }, { 22099, 10, -4 }, { -19368, 10, -4 }, { 17202, 10, -4 }, { -8001, 10, -4 }, { 2217, 10, -3 }, { -27536, 10, -4 }, { 2209, 10, -4 }, { 2097, 10, -4 }, { 22037, 10, -4 }, { -11034, 10, -4 }, { -10285, 10, -4 }, { -5277, 10, -4 }, { 2859, 10, -4 }, { 3839, 10, -4 }, { -4165, 10, -4 }, { 15809, 10, -4 }, { 1999, 10, -4 }, { 16257, 10, -4 }, { -18337, 10, -4 }, { -5278, 10, -4 }, { -18773, 10, -4 }, { -12999, 10, -4 }, { 11242, 10, -4 }, { 13434, 10, -4 }, { -4067, 10, -4 }, { -29613, 10, -4 }, { -18071, 10, -4 }, { -3007, 10, -4 }, { 31851, 10, -4 }, { -28698, 10, -4 }, { 20202, 10, -4 }, { -10201, 10, -4 } }, z { { 3074, 10, -4 }, { 7407, 10, -4 }, { -12284, 10, -4 }, { -2155, 10, -3 }, { -2844, 10, -4 }, { -4629, 10, -4 }, { 20716, 10, -4 }, { 11619, 10, -4 }, { 14471, 10, -4 }, { -2571, 10, -4 }, { -616, 10, -4 }, { -7154, 10, -4 }, { 1219, 10, -4 }, { -3589, 10, -4 }, { -10575, 10, -4 }, { -9045, 10, -4 }, { 2651, 10, -4 }, { -1614, 10, -4 }, { 6192, 10, -4 }, { 3452, 10, -4 }, { -2475, 10, -4 }, { 2335, 10, -4 }, { -1475, 10, -4 }, { 7281, 10, -4 }, { -19261, 10, -4 }, { -3284, 10, -4 }, { 10345, 10, -4 }, { -8677, 10, -4 }, { 11455, 10, -4 }, { 13757, 10, -4 }, { -4622, 10, -4 }, { -26306, 10, -4 }, { 41, 10, -2 }, { -6227, 10, -4 }, { 23714, 10, -4 }, { 15693, 10, -4 }, { 19019, 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 "000003C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 341057, 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 { 86394, 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 { "10411042 1 17976255743331866258", "11045977 3 18040439897458015691", "12107183 9 17833552297725184713", "12236239 1 18201719561064452465", "12403259 118 18198615545730105985", "12644460 14 18410015424871053346", "12788726 201 17560812004140865816", "13583140 156 18263652921291210417", "13782708 43 16370996370021515242", "13785724 45 17765158263087778462", "14341114 176 18260836981892145569", "14790565 3 18194969771062312092", "16945 1 18261661645777773902", "17349148 13 18130790023613520387", "17844677 252 18041841701795495917", "20157964 124 18407757024093385143", "20645477 70 18335701611503373682", "20739085 24 18337680715190340772", "21033648 29 17022893537454954197", "21267235 1 18337394842799991650", "21421861 104 18260820463532126570", "23557571 272 15140952920935078958", "23559900 14 17313678074205876011", "25147074 1 18271508892716311038", "335352 9 18411983572929599468", "34934 24 18340204193555862760", "4073 2 17822300123554639265", "4340502 62 17748827436191980506", "465052 167 18336550421458380595", "8272917 22 18408605846843421730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42323, 10, -2 }, { 1213, 10, -2 }, { 242, 10, -2 }, { 126, 10, -2 }, { 1597, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { -415, 10, -2 }, { 262, 10, -2 }, { -328, 10, -2 }, { -14, 10, -2 }, { 63, 10, -2 }, { 65, 10, -2 }, { -128, 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 { 880398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2416, 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, 113, 153, 137, 44, 122, 89, 8, 147, 98, 108, 53, 88, 111, 80, 68, 14, 41, 116, 21, 72, 144, 139, 145, 121, 46, 76, 118, 105, 131, 7, 81, 100, 143, 130, 55, 22, 56, 114, 115, 112, 27, 146, 57, 125, 77, 63, 65, 85, 104, 2, 110, 140, 9, 103, 150, 51, 95, 141, 36, 84, 82, 86, 45, 136, 129, 102, 13, 35, 152, 151, 99, 73, 120, 30, 127, 25, 23, 91, 124, 62, 5, 101, 34, 126, 26, 40, 12, 138, 148, 75, 132, 52, 16, 67, 17, 11, 28, 117, 78, 83, 43, 18, 123, 54, 15, 119, 37, 149, 29, 74, 87, 92, 42, 59, 38, 93, 58, 133, 47, 70, 106, 19, 79, 32, 142, 71, 135, 96, 128, 60, 50, 39, 90, 107, 31, 66, 4, 49, 69, 94, 97, 109, 134, 10, 24, 3, 64, 61, 33, 48, 6, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.51", "10 -0.57", "11 -0.57", "12 -0.7", "13 -0.47", "14 -0.49", "15 0.28", "16 0.28", "17 0.58", "18 0.28", "19 0.28", "2 -0.56", "20 0.12", "21 0.69", "22 -0.14", "23 0.62", "24 0.71", "3 -0.68", "31 0.4", "32 0.4", "33 0.15", "34 0.37", "35 0.5", "36 0.5", "37 0.5", "4 -0.68", "5 -0.55", "6 -0.57", "7 -0.65", "8 -0.77", "9 -0.77" } }, { 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 { 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 { "17", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 14 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 11 24 anion", "4 1 8 9 12 anion", "5 2 15 16 17 18 rings", "6 13 14 20 21 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }