PC-Compounds ::= { { id { id cid 10360860 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 3, 4, 5, 8, 28, 29, 6, 10, 7, 12, 7, 11, 13, 9, 30, 31, 14, 32, 33, 34, 35, 36, 15, 16, 37, 17, 38, 19, 39, 40, 18, 21, 17, 41, 42, 20, 22, 43, 44, 45, 23, 25, 24, 46, 26, 47, 24, 48, 49, 27, 50, 27, 51, 52 }, order { double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 9312, 10, -4 }, { -22962, 10, -4 }, { -37385, 10, -4 }, { -14188, 10, -4 }, { -16098, 10, -4 }, { -1891, 10, -4 }, { -249, 10, -3 }, { -44106, 10, -4 }, { -59348, 10, -4 }, { -18817, 10, -4 }, { 10539, 10, -4 }, { -20844, 10, -4 }, { 6856, 10, -4 }, { -65684, 10, -4 }, { 23836, 10, -4 }, { -11389, 10, -4 }, { 2254, 10, -4 }, { 30257, 10, -4 }, { -80846, 10, -4 }, { 43161, 10, -4 }, { 30049, 10, -4 }, { 24151, 10, -4 }, { 49264, 10, -4 }, { 42738, 10, -4 }, { 49582, 10, -4 }, { 30678, 10, -4 }, { 43369, 10, -4 }, { -41226, 10, -4 }, { -39965, 10, -4 }, { -40096, 10, -4 }, { -4149, 10, -3 }, { -6201, 10, -3 }, { -63342, 10, -4 }, { -1684, 10, -3 }, { -29445, 10, -4 }, { -13633, 10, -4 }, { -31435, 10, -4 }, { 17556, 10, -4 }, { -62871, 10, -4 }, { -61901, 10, -4 }, { -14742, 10, -4 }, { 9412, 10, -4 }, { -85169, 10, -4 }, { -84018, 10, -4 }, { -84961, 10, -4 }, { 25095, 10, -4 }, { 14257, 10, -4 }, { 59178, 10, -4 }, { 47568, 10, -4 }, { 59504, 10, -4 }, { 25849, 10, -4 }, { 48444, 10, -4 } }, y { { 19304, 10, -4 }, { -3291, 10, -4 }, { -2521, 10, -4 }, { 5897, 10, -4 }, { -1339, 10, -3 }, { 1468, 10, -4 }, { -10462, 10, -4 }, { 4989, 10, -4 }, { 5617, 10, -4 }, { 17855, 10, -4 }, { 8764, 10, -4 }, { -24778, 10, -4 }, { -19318, 10, -4 }, { 12491, 10, -4 }, { 3864, 10, -4 }, { -33418, 10, -4 }, { -3075, 10, -3 }, { 7436, 10, -4 }, { 12817, 10, -4 }, { 2308, 10, -4 }, { -4639, 10, -4 }, { 15984, 10, -4 }, { -6243, 10, -4 }, { -9687, 10, -4 }, { 5881, 10, -4 }, { 19431, 10, -4 }, { 14391, 10, -4 }, { -1278, 10, -3 }, { 1888, 10, -4 }, { 15184, 10, -4 }, { 107, 10, -4 }, { 1101, 10, -3 }, { -4553, 10, -4 }, { 16704, 10, -4 }, { 20059, 10, -4 }, { 26837, 10, -4 }, { -26944, 10, -4 }, { -17795, 10, -4 }, { 7215, 10, -4 }, { 22744, 10, -4 }, { -42348, 10, -4 }, { -37619, 10, -4 }, { 17788, 10, -4 }, { 18287, 10, -4 }, { 2687, 10, -4 }, { -7412, 10, -4 }, { 2016, 10, -3 }, { -10307, 10, -4 }, { -16312, 10, -4 }, { 2057, 10, -4 }, { 26055, 10, -4 }, { 17078, 10, -4 } }, z { { -19679, 10, -4 }, { -7607, 10, -4 }, { -8728, 10, -4 }, { -12712, 10, -4 }, { -125, 10, -3 }, { -9506, 10, -4 }, { -239, 10, -3 }, { 2795, 10, -4 }, { 1464, 10, -4 }, { -2009, 10, -3 }, { -1332, 10, -3 }, { 5353, 10, -4 }, { 3332, 10, -4 }, { 13563, 10, -4 }, { -9793, 10, -4 }, { 10951, 10, -4 }, { 9967, 10, -4 }, { 2175, 10, -4 }, { 12473, 10, -4 }, { 4903, 10, -4 }, { -18943, 10, -4 }, { 11496, 10, -4 }, { -4418, 10, -4 }, { -16259, 10, -4 }, { 16872, 10, -4 }, { 23335, 10, -4 }, { 26017, 10, -4 }, { -9205, 10, -4 }, { -18412, 10, -4 }, { 3391, 10, -4 }, { 12271, 10, -4 }, { -7706, 10, -4 }, { 517, 10, -4 }, { -30798, 10, -4 }, { -18887, 10, -4 }, { -16572, 10, -4 }, { 6231, 10, -4 }, { 2904, 10, -4 }, { 22751, 10, -4 }, { 14419, 10, -4 }, { 16162, 10, -4 }, { 14406, 10, -4 }, { 21213, 10, -4 }, { 3537, 10, -4 }, { 11945, 10, -4 }, { -28216, 10, -4 }, { 9795, 10, -4 }, { -2527, 10, -4 }, { -23383, 10, -4 }, { 19177, 10, -4 }, { 3046, 10, -3 }, { 35236, 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 "009E181C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719632, 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 { 35642, 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 { "10165383 225 18334867090941932094", "10906281 52 18200027490548948608", "11135609 127 16128363870787333401", "11578080 2 18198912602827021808", "11582403 64 17189749928770450884", "11640471 11 15122949663881856168", "117089 54 15866300655626315232", "12107698 1 17346321436268244769", "12403259 327 18267000900064916330", "12422481 6 17894622639633690187", "12553582 1 17676477380650920710", "12623949 98 13551465917493001273", "12633257 1 18192124183756749880", "13140716 1 17969226814064702423", "13540713 5 17752495527346898631", "13583140 156 16700608120309609326", "13692114 37 18338801225726298683", "13726171 33 17679608863055843948", "14739800 52 18059288756874112273", "14747281 78 17917163783339322664", "14790565 3 17968959525455350085", "15183329 4 11671784837294392603", "16728300 4 16299487410779070115", "16752209 62 17677312992181684270", "17913733 40 18336542721446545491", "1813 80 15431696746862120994", "20028762 73 18336271249333519455", "20157964 124 16702306737015045245", "20511986 3 14907602541727755504", "20600515 1 18189040053440443036", "20715895 44 16200157564733276025", "20832881 197 18129949970770438422", "21033648 29 18342456001584923762", "21133410 230 13064733792603729268", "21475661 188 17988919024326832609", "21781051 124 17386874758074736763", "22122407 14 16988567951944089040", "22182313 1 17823966841253514519", "22956985 138 17026269999734875715", "23559900 14 18336831995973154924", "23569914 2 16625129735519457089", "2838139 119 17060338488313140865", "3178227 256 17822871822377865877", "33382 64 14129059210081726873", "3493558 16 16343157826575503209", "4340502 62 18411424995094759611", "465052 167 16515409560145016317", "474 4 16271078384502695618", "495365 180 17988923388208621430", "5104073 3 17896600776583601137", "5385378 56 18262805056171915363", "54039377 194 16009020645683845602", "57724786 102 18059283396418102376", "58807428 26 18114453526739665883", "7970288 3 14131272432694592952", "9658208 31 18411428331862900939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5448, 10, -1 }, { 1349, 10, -2 }, { 27, 10, -1 }, { 221, 10, -2 }, { 2303, 10, -2 }, { 194, 10, -2 }, { 7, 10, -2 }, { -817, 10, -2 }, { 633, 10, -2 }, { 39, 10, -2 }, { 153, 10, -2 }, { -178, 10, -2 }, { -101, 10, -2 }, { 147, 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 { 1199887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2966, 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 { 3, 83, 72, 88, 89, 74, 69, 15, 17, 44, 107, 25, 66, 106, 98, 36, 101, 19, 84, 79, 14, 65, 99, 78, 24, 90, 45, 104, 92, 105, 50, 18, 81, 40, 16, 32, 103, 87, 70, 102, 30, 26, 95, 52, 94, 100, 21, 59, 82, 96, 39, 77, 60, 37, 91, 86, 64, 93, 13, 80, 29, 63, 85, 97, 12, 4, 47, 55, 48, 20, 33, 1, 51, 38, 23, 54, 27, 10, 6, 73, 75, 8, 68, 43, 62, 67, 2, 58, 34, 57, 61, 35, 41, 42, 11, 9, 5, 7, 49, 71, 28, 22, 76, 46, 56, 31, 53 } } } } }, 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 -0.57", "10 0.18", "11 0.57", "12 -0.15", "13 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "2 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 0.26", "37 0.15", "38 0.15", "4 -0.33", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.15", "50 0.15", "51 0.15", "52 0.15", "6 -0.09" } }, { 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 { "7", "1 1 acceptor", "1 19 hydrophobe", "1 2 cation", "5 2 4 5 6 7 rings", "6 15 18 20 21 23 24 rings", "6 18 20 22 25 26 27 rings", "6 5 7 12 13 16 17 rings" } } }, count { heavy-atom 27, 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 } } }