PC-Compound ::= { id { id cid 5353666 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 11, 45, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 28, 10, 29, 12, 30, 11, 31, 15, 32, 13, 33, 14, 34, 35, 16, 36, 37, 18, 38, 39, 17, 40, 41, 21, 42, 43, 19, 44, 20, 46, 22, 47, 48, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, 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, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 32, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 10, rtop 31, rbottom 11, parity opposite, type planar }, planar { left 9, ltop 7, lbottom 30, right 12, rtop 33, rbottom 13, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 44, right 19, rtop 46, rbottom 20, parity opposite, type planar } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 3043, 10, -4 }, { -41406, 10, -4 }, { 59736, 10, -4 }, { 40367, 10, -4 }, { 5444, 10, -4 }, { -8276, 10, -4 }, { 9319, 10, -4 }, { -14419, 10, -4 }, { 7621, 10, -4 }, { -21176, 10, -4 }, { -27284, 10, -4 }, { -825, 10, -4 }, { -2385, 10, -4 }, { -16404, 10, -4 }, { -21779, 10, -4 }, { -20121, 10, -4 }, { -34273, 10, -4 }, { -6843, 10, -4 }, { 1666, 10, -4 }, { 16561, 10, -4 }, { -38179, 10, -4 }, { 24075, 10, -4 }, { 39302, 10, -4 }, { 46235, 10, -4 }, { 11199, 10, -4 }, { -15444, 10, -4 }, { 3858, 10, -4 }, { 19917, 10, -4 }, { -13234, 10, -4 }, { 13749, 10, -4 }, { -2246, 10, -3 }, { -25526, 10, -4 }, { -6952, 10, -4 }, { -333, 10, -4 }, { 504, 10, -3 }, { -16911, 10, -4 }, { -23778, 10, -4 }, { -24786, 10, -4 }, { -26392, 10, -4 }, { -12932, 10, -4 }, { -19574, 10, -4 }, { -41461, 10, -4 }, { -34914, 10, -4 }, { -2946, 10, -4 }, { -44779, 10, -4 }, { -2231, 10, -4 }, { 1935, 10, -3 }, { 19816, 10, -4 }, { -38382, 10, -4 }, { -3115, 10, -3 }, { -48164, 10, -4 }, { 21079, 10, -4 }, { 20908, 10, -4 }, { 42641, 10, -4 }, { 42407, 10, -4 }, { 64134, 10, -4 } }, y { { -1445, 10, -4 }, { -24327, 10, -4 }, { -2566, 10, -4 }, { 8951, 10, -4 }, { 3258, 10, -4 }, { -787, 10, -4 }, { 1753, 10, -3 }, { -12802, 10, -4 }, { 23756, 10, -4 }, { -1372, 10, -3 }, { -26254, 10, -4 }, { 33826, 10, -4 }, { 4004, 10, -3 }, { 38111, 10, -4 }, { -29116, 10, -4 }, { 23376, 10, -4 }, { 21926, 10, -4 }, { -30851, 10, -4 }, { -23241, 10, -4 }, { -25081, 10, -4 }, { 7313, 10, -4 }, { -12668, 10, -4 }, { -13911, 10, -4 }, { -1318, 10, -4 }, { -3214, 10, -4 }, { 7088, 10, -4 }, { 23426, 10, -4 }, { 184, 10, -2 }, { -21899, 10, -4 }, { 19669, 10, -4 }, { -4638, 10, -4 }, { -34865, 10, -4 }, { 37926, 10, -4 }, { 50776, 10, -4 }, { 36007, 10, -4 }, { 43287, 10, -4 }, { 42919, 10, -4 }, { -21172, 10, -4 }, { -38285, 10, -4 }, { 18614, 10, -4 }, { 18055, 10, -4 }, { 26876, 10, -4 }, { 26877, 10, -4 }, { -38891, 10, -4 }, { -22795, 10, -4 }, { -15272, 10, -4 }, { -33683, 10, -4 }, { -27408, 10, -4 }, { 227, 10, -3 }, { 202, 10, -3 }, { 6513, 10, -4 }, { -3997, 10, -4 }, { -1047, 10, -3 }, { -161, 10, -2 }, { -221, 10, -2 }, { 5688, 10, -4 } }, z { { -36732, 10, -4 }, { -3903, 10, -4 }, { 6366, 10, -4 }, { 3404, 10, -4 }, { -23407, 10, -4 }, { -27961, 10, -4 }, { -22539, 10, -4 }, { -2205, 10, -3 }, { -8896, 10, -4 }, { -10487, 10, -4 }, { -4851, 10, -4 }, { -623, 10, -3 }, { 7348, 10, -4 }, { 13217, 10, -4 }, { 9177, 10, -4 }, { 15145, 10, -4 }, { 20746, 10, -4 }, { 8965, 10, -4 }, { 16006, 10, -4 }, { 15839, 10, -4 }, { 2229, 10, -3 }, { 1087, 10, -3 }, { 11121, 10, -4 }, { 6563, 10, -4 }, { -16979, 10, -4 }, { -30053, 10, -4 }, { -3002, 10, -3 }, { -25248, 10, -4 }, { -27902, 10, -4 }, { -902, 10, -4 }, { -4639, 10, -4 }, { -1141, 10, -3 }, { -14219, 10, -4 }, { 648, 10, -3 }, { 14346, 10, -4 }, { 22875, 10, -4 }, { 6664, 10, -4 }, { 16131, 10, -4 }, { 13055, 10, -4 }, { 21923, 10, -4 }, { 5584, 10, -4 }, { 14112, 10, -4 }, { 30505, 10, -4 }, { 2766, 10, -4 }, { -12896, 10, -4 }, { 22292, 10, -4 }, { 963, 10, -3 }, { 26051, 10, -4 }, { 12588, 10, -4 }, { 28802, 10, -4 }, { 26701, 10, -4 }, { 1691, 10, -3 }, { 633, 10, -4 }, { 21322, 10, -4 }, { 4539, 10, -4 }, { 3402, 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 "0051B0C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 97684, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11112662 9 17773030852457784897", "12156800 1 18127439824067500356", "12539773 59 16397956253527126014", "13615921 28 18124312963364022335", "35225 105 17486464063015571721", "3524813 1 17752462503338383106", "469060 322 16950281793450680594", "4742675 86 18188752991058907602", "539174 4 17171272755766108475", "58250162 1 16749077543820719897", "6438718 38 17988912337178394122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 716, 10, -2 }, { 541, 10, -2 }, { 319, 10, -2 }, { 927, 10, -2 }, { 213, 10, -2 }, { -275, 10, -2 }, { -8, 10, -1 }, { 524, 10, -2 }, { -419, 10, -2 }, { 191, 10, -2 }, { -114, 10, -2 }, { 27, 10, -2 }, { -271, 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 { 900007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2873, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 79, 54, 16, 142, 62, 100, 36, 102, 33, 63, 64, 83, 108, 139, 48, 32, 84, 11, 43, 31, 129, 18, 51, 44, 47, 9, 77, 21, 133, 37, 14, 45, 12, 78, 101, 90, 81, 135, 56, 112, 58, 85, 4, 72, 50, 55, 143, 25, 95, 39, 70, 53, 86, 75, 27, 120, 61, 127, 13, 82, 24, 93, 138, 132, 8, 52, 23, 89, 65, 110, 122, 96, 88, 30, 109, 68, 22, 17, 121, 140, 94, 57, 106, 42, 29, 40, 116, 60, 92, 69, 146, 6, 124, 91, 67, 28, 76, 38, 74, 128, 34, 125, 113, 80, 3, 115, 144, 20, 99, 103, 26, 41, 73, 49, 59, 98, 111, 7, 117, 10, 105, 123, 46, 104, 97, 107, 15, 66, 141, 136, 114, 130, 71, 145, 131, 126, 134, 137, 87, 118, 19, 5, 2, 119 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.3", "10 -0.29", "11 0.42", "12 -0.29", "13 0.14", "15 0.14", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "33 0.15", "4 -0.57", "44 0.15", "45 0.4", "46 0.15", "5 -0.05", "56 0.5", "6 0.09", "7 0.23", "8 -0.19", "9 -0.29" } }, { 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 { 146, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "5 12 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }