PC-Compounds ::= { { id { id cid 53316292 }, 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, 57, 58, 59, 60, 61, 62 }, element { cl, f, f, f, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 30, 31, 31, 31, 18, 34, 18, 11, 13, 14, 10, 13, 13, 19, 44, 12, 15, 38, 12, 17, 18, 16, 39, 40, 20, 21, 22, 23, 41, 42, 43, 25, 45, 46, 26, 47, 27, 48, 24, 49, 28, 50, 29, 31, 32, 33, 30, 51, 30, 52, 29, 53, 54, 35, 55, 36, 56, 57, 58, 59, 37, 60, 37, 61, 62 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 15, below 38, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 20031, 10, -4 }, { -34949, 10, -4 }, { -14696, 10, -4 }, { -1826, 10, -3 }, { 49293, 10, -4 }, { 4429, 10, -3 }, { 5851, 10, -4 }, { 9657, 10, -4 }, { -9598, 10, -4 }, { 22458, 10, -4 }, { 19117, 10, -4 }, { 27243, 10, -4 }, { 2373, 10, -4 }, { -4044, 10, -4 }, { 21853, 10, -4 }, { -15857, 10, -4 }, { 23636, 10, -4 }, { 41196, 10, -4 }, { -1413, 10, -3 }, { 23875, 10, -4 }, { 19275, 10, -4 }, { -14137, 10, -4 }, { -2854, 10, -3 }, { -25099, 10, -4 }, { -2205, 10, -3 }, { 23322, 10, -4 }, { 18722, 10, -4 }, { -39501, 10, -4 }, { -37782, 10, -4 }, { 20746, 10, -4 }, { -23264, 10, -4 }, { -35847, 10, -4 }, { -15597, 10, -4 }, { 63279, 10, -4 }, { -43191, 10, -4 }, { -22939, 10, -4 }, { -36736, 10, -4 }, { 29845, 10, -4 }, { -208, 10, -4 }, { -7069, 10, -4 }, { 21012, 10, -4 }, { 34481, 10, -4 }, { 19097, 10, -4 }, { -15199, 10, -4 }, { -5965, 10, -4 }, { -20543, 10, -4 }, { 25865, 10, -4 }, { 1746, 10, -3 }, { -4351, 10, -4 }, { -30002, 10, -4 }, { 24905, 10, -4 }, { 16649, 10, -4 }, { -49376, 10, -4 }, { -46451, 10, -4 }, { -4099, 10, -3 }, { -4914, 10, -4 }, { 68719, 10, -4 }, { 6653, 10, -3 }, { 65412, 10, -4 }, { -53931, 10, -4 }, { -17916, 10, -4 }, { -42452, 10, -4 } }, y { { 51976, 10, -4 }, { 13504, 10, -4 }, { 8421, 10, -4 }, { 17248, 10, -4 }, { -11758, 10, -4 }, { -10756, 10, -4 }, { -23201, 10, -4 }, { -4565, 10, -4 }, { -16966, 10, -4 }, { -1751, 10, -4 }, { -22926, 10, -4 }, { -12769, 10, -4 }, { -14502, 10, -4 }, { -32579, 10, -4 }, { 118, 10, -2 }, { -25115, 10, -4 }, { -34425, 10, -4 }, { -11632, 10, -4 }, { -9016, 10, -4 }, { 2347, 10, -3 }, { 12552, 10, -4 }, { -12393, 10, -4 }, { -30915, 10, -4 }, { -5473, 10, -4 }, { 276, 10, -3 }, { 35892, 10, -4 }, { 24974, 10, -4 }, { -23993, 10, -4 }, { -11272, 10, -4 }, { 36644, 10, -4 }, { 8131, 10, -4 }, { 1661, 10, -4 }, { 14785, 10, -4 }, { -10717, 10, -4 }, { 12587, 10, -4 }, { 2571, 10, -3 }, { 2461, 10, -3 }, { -974, 10, -4 }, { -38682, 10, -4 }, { -39673, 10, -4 }, { -44029, 10, -4 }, { -34692, 10, -4 }, { -33741, 10, -4 }, { -25118, 10, -4 }, { -5744, 10, -4 }, { -15166, 10, -4 }, { 23011, 10, -4 }, { 3738, 10, -4 }, { -7744, 10, -4 }, { -40821, 10, -4 }, { 44902, 10, -4 }, { 25414, 10, -4 }, { -28508, 10, -4 }, { -6046, 10, -4 }, { -7663, 10, -4 }, { 15944, 10, -4 }, { -10949, 10, -4 }, { -1918, 10, -3 }, { -1243, 10, -4 }, { 11726, 10, -4 }, { 35083, 10, -4 }, { 33117, 10, -4 } }, z { { 16123, 10, -4 }, { 28872, 10, -4 }, { 34935, 10, -4 }, { 15448, 10, -4 }, { -8203, 10, -4 }, { 14378, 10, -4 }, { -32, 10, -2 }, { -17962, 10, -4 }, { -20081, 10, -4 }, { -11199, 10, -4 }, { 1688, 10, -4 }, { -1965, 10, -4 }, { -13726, 10, -4 }, { 2321, 10, -4 }, { -4301, 10, -4 }, { 787, 10, -3 }, { 10401, 10, -4 }, { 2651, 10, -4 }, { -3102, 10, -3 }, { -11669, 10, -4 }, { 9387, 10, -4 }, { 13327, 10, -4 }, { 7558, 10, -4 }, { 18473, 10, -4 }, { -26052, 10, -4 }, { -535, 10, -3 }, { 15708, 10, -4 }, { 12704, 10, -4 }, { 18163, 10, -4 }, { 8338, 10, -4 }, { 24302, 10, -4 }, { -24321, 10, -4 }, { -23172, 10, -4 }, { -5333, 10, -4 }, { -19708, 10, -4 }, { -18557, 10, -4 }, { -16827, 10, -4 }, { -19292, 10, -4 }, { 10548, 10, -4 }, { -5483, 10, -4 }, { 583, 10, -3 }, { 11803, 10, -4 }, { 2034, 10, -3 }, { -17879, 10, -4 }, { -37582, 10, -4 }, { -37462, 10, -4 }, { -22343, 10, -4 }, { 15453, 10, -4 }, { 1396, 10, -3 }, { 3337, 10, -4 }, { -11221, 10, -4 }, { 26369, 10, -4 }, { 12455, 10, -4 }, { 22109, 10, -4 }, { -26494, 10, -4 }, { -24671, 10, -4 }, { -14813, 10, -4 }, { 793, 10, -4 }, { -29, 10, -3 }, { -18344, 10, -4 }, { -16348, 10, -4 }, { -13233, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AC400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 103967, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 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 { "10032420 55 18040441001333072450", "11578080 2 18114183089644153213", "12156800 1 17242423175744081577", "12633257 1 18267330684237731897", "12788726 201 17908686355731327646", "15295992 7 18335686265400563743", "20764821 26 18187081767027326045", "21860390 5 17340445582179673345", "27425 322 11670968994713083867", "3493558 16 16842435147615918976", "35225 105 17267535084888330901", "460360 51 18262225734045663372", "5081480 168 17987812916261974300", "563151 248 14374774323720451587", "56638632 10 18412544336270030034", "9981440 41 17544430556492192340" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71481, 10, -2 }, { 836, 10, -2 }, { 517, 10, -2 }, { 32, 10, -1 }, { 498, 10, -2 }, { 322, 10, -2 }, { 42, 10, -2 }, { -127, 10, -2 }, { -37, 10, -2 }, { 257, 10, -2 }, { 173, 10, -2 }, { -359, 10, -2 }, { 145, 10, -2 }, { 262, 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 { 1541736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3937, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 37, 144, 91, 20, 71, 162, 7, 18, 69, 26, 122, 73, 124, 8, 79, 38, 57, 125, 143, 48, 154, 84, 159, 92, 88, 44, 110, 146, 68, 5, 105, 111, 106, 60, 36, 85, 34, 153, 81, 96, 11, 70, 42, 117, 47, 136, 119, 101, 93, 94, 12, 152, 59, 97, 107, 139, 160, 142, 140, 148, 17, 151, 56, 163, 131, 98, 32, 157, 10, 127, 28, 22, 115, 61, 120, 156, 138, 130, 113, 64, 161, 104, 128, 134, 126, 129, 87, 112, 65, 27, 83, 52, 31, 149, 23, 158, 95, 118, 135, 86, 103, 132, 116, 3, 137, 30, 82, 29, 45, 33, 51, 99, 150, 67, 123, 108, 9, 55, 40, 78, 15, 72, 133, 74, 109, 145, 54, 114, 90, 76, 49, 46, 39, 1, 24, 62, 50, 100, 102, 16, 75, 13, 43, 21, 155, 4, 89, 147, 80, 19, 63, 53, 141, 6, 41, 121, 66, 35, 58, 14, 77, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.18", "10 0.53", "11 -0.04", "12 -0.12", "13 0.55", "14 0.51", "15 -0.14", "16 -0.14", "17 0.14", "18 0.71", "19 0.51", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.18", "31 1.16", "32 -0.15", "33 -0.15", "34 0.28", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.34", "44 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "7 -0.52", "8 -0.7", "9 -0.82" } }, { 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 { 94, 10, -1 } }, { 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 { "7", "1 6 acceptor", "1 9 donor", "4 7 8 9 13 cation", "6 15 20 21 26 27 30 rings", "6 16 22 23 24 28 29 rings", "6 25 32 33 35 36 37 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }