PC-Compound ::= { id { id cid 3903371 }, 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 }, element { s, o, o, o, o, o, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 33, 33, 33 }, aid2 { 10, 14, 12, 16, 31, 51, 31, 32, 33, 32, 10, 15, 10, 11, 13, 11, 12, 18, 34, 19, 31, 35, 36, 15, 20, 21, 17, 37, 38, 24, 25, 22, 39, 23, 40, 27, 41, 28, 42, 23, 43, 46, 29, 44, 30, 45, 29, 30, 32, 28, 47, 48, 49, 50, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 13, right 11, rtop 9, rbottom 34, parity any, 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 }, conformers { { x { { -8588, 10, -4 }, { 26213, 10, -4 }, { 35191, 10, -4 }, { 26408, 10, -4 }, { -40461, 10, -4 }, { -44772, 10, -4 }, { -9679, 10, -4 }, { 11869, 10, -4 }, { 31888, 10, -4 }, { -173, 10, -3 }, { 17891, 10, -4 }, { 35451, 10, -4 }, { 20564, 10, -4 }, { -23666, 10, -4 }, { -22298, 10, -4 }, { 19878, 10, -4 }, { 505, 10, -3 }, { 41414, 10, -4 }, { 48796, 10, -4 }, { -35828, 10, -4 }, { -33515, 10, -4 }, { 54759, 10, -4 }, { 58451, 10, -4 }, { -2144, 10, -4 }, { -1361, 10, -4 }, { -22426, 10, -4 }, { -46773, 10, -4 }, { -45654, 10, -4 }, { -15928, 10, -4 }, { -15144, 10, -4 }, { 27357, 10, -4 }, { -368, 10, -2 }, { -54413, 10, -4 }, { 12328, 10, -4 }, { 14735, 10, -4 }, { 28352, 10, -4 }, { 23797, 10, -4 }, { 22071, 10, -4 }, { 38685, 10, -4 }, { 51748, 10, -4 }, { -36776, 10, -4 }, { -32757, 10, -4 }, { 62276, 10, -4 }, { 2801, 10, -4 }, { 4154, 10, -4 }, { 68842, 10, -4 }, { -56283, 10, -4 }, { -54279, 10, -4 }, { -21449, 10, -4 }, { -19951, 10, -4 }, { 39867, 10, -4 }, { -58345, 10, -4 }, { -59871, 10, -4 }, { -55599, 10, -4 } }, y { { -26419, 10, -4 }, { 19759, 10, -4 }, { -34931, 10, -4 }, { -354, 10, -2 }, { 12069, 10, -4 }, { 2837, 10, -3 }, { -10074, 10, -4 }, { -11556, 10, -4 }, { 1986, 10, -4 }, { -14967, 10, -4 }, { -2455, 10, -4 }, { 12853, 10, -4 }, { -17372, 10, -4 }, { -24927, 10, -4 }, { -15693, 10, -4 }, { 30807, 10, -4 }, { 28517, 10, -4 }, { -4942, 10, -4 }, { 16876, 10, -4 }, { -31458, 10, -4 }, { -12914, 10, -4 }, { -918, 10, -4 }, { 999, 10, -3 }, { 30955, 10, -4 }, { 23971, 10, -4 }, { 24258, 10, -4 }, { -28528, 10, -4 }, { -1938, 10, -3 }, { 2882, 10, -3 }, { 21833, 10, -4 }, { -30113, 10, -4 }, { 22047, 10, -4 }, { 8936, 10, -4 }, { 2115, 10, -4 }, { -19384, 10, -4 }, { -10377, 10, -4 }, { 32342, 10, -4 }, { 39849, 10, -4 }, { -13446, 10, -4 }, { 25362, 10, -4 }, { -38608, 10, -4 }, { -5766, 10, -4 }, { -6276, 10, -4 }, { 34499, 10, -4 }, { 22121, 10, -4 }, { 13122, 10, -4 }, { -33464, 10, -4 }, { -1721, 10, -3 }, { 30722, 10, -4 }, { 18396, 10, -4 }, { -43136, 10, -4 }, { 6619, 10, -4 }, { 17307, 10, -4 }, { 142, 10, -4 } }, z { { 10154, 10, -4 }, { 8851, 10, -4 }, { 17969, 10, -4 }, { -3006, 10, -4 }, { 10342, 10, -4 }, { -5329, 10, -4 }, { -9767, 10, -4 }, { 1235, 10, -4 }, { -6289, 10, -4 }, { -539, 10, -4 }, { -7009, 10, -4 }, { 1575, 10, -4 }, { 12463, 10, -4 }, { 1924, 10, -4 }, { -8485, 10, -4 }, { 2443, 10, -4 }, { 226, 10, -3 }, { -1364, 10, -3 }, { 21, 10, -2 }, { 4493, 10, -4 }, { -16594, 10, -4 }, { -13115, 10, -4 }, { -5245, 10, -4 }, { -9386, 10, -4 }, { 13728, 10, -4 }, { 1903, 10, -4 }, { -3682, 10, -4 }, { -14093, 10, -4 }, { -9565, 10, -4 }, { 13549, 10, -4 }, { 7967, 10, -4 }, { 1727, 10, -4 }, { 11061, 10, -4 }, { -15172, 10, -4 }, { 21506, 10, -4 }, { 1567, 10, -3 }, { -7698, 10, -4 }, { 8234, 10, -4 }, { -19835, 10, -4 }, { 8213, 10, -4 }, { 12608, 10, -4 }, { -24738, 10, -4 }, { -18836, 10, -4 }, { -18387, 10, -4 }, { 22905, 10, -4 }, { -4836, 10, -4 }, { -1857, 10, -4 }, { -20335, 10, -4 }, { -18732, 10, -4 }, { 2267, 10, -3 }, { 15314, 10, -4 }, { 1118, 10, -4 }, { 15508, 10, -4 }, { 17443, 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 "003B8F8B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 983665, 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 { 50878, 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 { "10006869 2 18339082562883240835", "10190108 129 18191328120052843643", "1100329 8 18121489155432007507", "11513181 2 18202844344449071783", "11578080 2 12180141907634029070", "12107698 1 18200594829383427046", "12422481 6 18056504930887231075", "12788726 201 18412541007338585799", "13140716 1 18264481797912742483", "14117953 113 17620470208532545869", "15297060 5 17274275958765439291", "15351339 4 18335972134171321531", "16112460 7 18270689662902776329", "17357779 13 18198620119606551444", "17492 54 18337664210190341061", "17627616 140 18262797354804878059", "21236236 1 18342178907686033156", "221357 26 18270962482649966695", "23559900 14 17973995447798361615", "24893992 56 18044647836576177119", "2818148 4 18338227176684996522", "3027735 51 18411419552622109426", "3052486 1 18335984250727737136", "460360 51 17896863396548438947", "463206 1 18337668594892968648", "469060 322 17894909658885809173", "508706 21 18338236076105186289", "5171179 24 17915737789503360424", "5265222 85 16171169314029398477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64865, 10, -2 }, { 1094, 10, -2 }, { 527, 10, -2 }, { 141, 10, -2 }, { 247, 10, -2 }, { 24, 10, -2 }, { -1, 10, -2 }, { 114, 10, -2 }, { 2, 10, 0 }, { -213, 10, -2 }, { -11, 10, -1 }, { -12, 10, -2 }, { 31, 10, -2 }, { -119, 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 { 1407938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3559, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 52, 32, 86, 114, 46, 73, 5, 134, 101, 110, 43, 15, 13, 3, 85, 7, 99, 8, 54, 75, 120, 124, 96, 16, 59, 90, 20, 126, 24, 77, 84, 4, 117, 57, 105, 98, 91, 123, 135, 1, 115, 47, 130, 93, 131, 82, 21, 106, 111, 27, 14, 133, 113, 63, 70, 71, 68, 128, 103, 31, 132, 64, 118, 60, 116, 30, 102, 121, 10, 11, 61, 92, 125, 36, 42, 51, 83, 72, 109, 34, 25, 94, 22, 87, 119, 100, 38, 107, 81, 49, 55, 45, 65, 50, 23, 104, 127, 62, 129, 12, 26, 108, 40, 88, 79, 44, 18, 74, 41, 35, 58, 97, 37, 53, 112, 9, 95, 122, 78, 89, 48, 28, 39, 67, 29, 17, 80, 76, 66, 6, 19, 69, 33, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "47", "1 -0.08", "10 0.33", "11 -0.18", "12 0.08", "13 0.2", "14 0.04", "15 0.23", "16 0.42", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.66", "32 0.63", "33 0.28", "34 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.5", "6 -0.57", "7 -0.57", "8 -0.09", "9 0.03" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 31 anion", "5 1 7 10 14 15 rings", "6 14 15 20 21 27 28 rings", "6 17 24 25 26 29 30 rings", "6 9 12 18 19 22 23 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }