PC-Compounds ::= { { id { id cid 10480940 }, 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, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 36 }, aid2 { 13, 15, 14, 16, 17, 25, 21, 26, 18, 42, 20, 43, 22, 44, 27, 48, 28, 49, 31, 50, 32, 51, 35, 52, 14, 17, 18, 16, 20, 19, 22, 24, 21, 37, 23, 23, 24, 38, 39, 29, 30, 27, 28, 33, 34, 32, 40, 31, 41, 36, 36, 35, 45, 35, 46, 47 }, order { single, single, 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, double, double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, double, single, single, 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 { { -15973, 10, -4 }, { 3494, 10, -4 }, { -42411, 10, -4 }, { 37908, 10, -4 }, { -484, 10, -3 }, { -764, 10, -3 }, { -50366, 10, -4 }, { 33693, 10, -4 }, { 5884, 10, -3 }, { -44417, 10, -4 }, { -39244, 10, -4 }, { 71021, 10, -4 }, { -19488, 10, -4 }, { -9978, 10, -4 }, { -2502, 10, -4 }, { 7008, 10, -4 }, { -33085, 10, -4 }, { -14005, 10, -4 }, { 20604, 10, -4 }, { 1525, 10, -4 }, { 24649, 10, -4 }, { -37128, 10, -4 }, { 15125, 10, -4 }, { -27604, 10, -4 }, { -42218, 10, -4 }, { 46222, 10, -4 }, { 4394, 10, -3 }, { 56625, 10, -4 }, { -40812, 10, -4 }, { -43433, 10, -4 }, { -43235, 10, -4 }, { -40614, 10, -4 }, { 52317, 10, -4 }, { 65001, 10, -4 }, { 62847, 10, -4 }, { -41826, 10, -4 }, { 27842, 10, -4 }, { 18322, 10, -4 }, { -30795, 10, -4 }, { -40037, 10, -4 }, { -4451, 10, -3 }, { -9499, 10, -4 }, { -16521, 10, -4 }, { -51279, 10, -4 }, { 50643, 10, -4 }, { 7321, 10, -3 }, { -41679, 10, -4 }, { 33721, 10, -4 }, { 52111, 10, -4 }, { -45283, 10, -4 }, { -3931, 10, -3 }, { 68086, 10, -4 } }, y { { 519, 10, -4 }, { 20183, 10, -4 }, { 6444, 10, -4 }, { -10487, 10, -4 }, { 44576, 10, -4 }, { -23878, 10, -4 }, { 31318, 10, -4 }, { -20862, 10, -4 }, { 7139, 10, -4 }, { -41247, 10, -4 }, { -17417, 10, -4 }, { 3878, 10, -4 }, { 12959, 10, -4 }, { 22565, 10, -4 }, { -1863, 10, -4 }, { 7742, 10, -4 }, { 15814, 10, -4 }, { 35089, 10, -4 }, { 4885, 10, -4 }, { -14386, 10, -4 }, { -7639, 10, -4 }, { 2834, 10, -3 }, { -17258, 10, -4 }, { 3796, 10, -3 }, { -5533, 10, -4 }, { -6878, 10, -4 }, { -12178, 10, -4 }, { 1945, 10, -4 }, { -5339, 10, -4 }, { -17402, 10, -4 }, { -29473, 10, -4 }, { -1741, 10, -3 }, { -8545, 10, -4 }, { 5579, 10, -4 }, { 333, 10, -4 }, { -29476, 10, -4 }, { 12583, 10, -4 }, { -27007, 10, -4 }, { 47712, 10, -4 }, { 3957, 10, -4 }, { -17279, 10, -4 }, { 52575, 10, -4 }, { -20147, 10, -4 }, { 40404, 10, -4 }, { -12629, 10, -4 }, { 12499, 10, -4 }, { -38922, 10, -4 }, { -23409, 10, -4 }, { 3563, 10, -4 }, { -39373, 10, -4 }, { -26611, 10, -4 }, { -678, 10, -4 } }, z { { 9889, 10, -4 }, { 2908, 10, -4 }, { 741, 10, -3 }, { 14507, 10, -4 }, { -6123, 10, -4 }, { 18908, 10, -4 }, { -1767, 10, -4 }, { -10827, 10, -4 }, { 18796, 10, -4 }, { 7223, 10, -4 }, { -33812, 10, -4 }, { -27181, 10, -4 }, { 5295, 10, -4 }, { 1886, 10, -4 }, { 10911, 10, -4 }, { 75, 10, -2 }, { 4098, 10, -4 }, { -2741, 10, -4 }, { 8696, 10, -4 }, { 15541, 10, -4 }, { 13325, 10, -4 }, { -532, 10, -4 }, { 16744, 10, -4 }, { -3944, 10, -4 }, { 479, 10, -4 }, { 4039, 10, -4 }, { -8545, 10, -4 }, { 6398, 10, -4 }, { -13284, 10, -4 }, { 7484, 10, -4 }, { 498, 10, -4 }, { -20271, 10, -4 }, { -19091, 10, -4 }, { -4147, 10, -4 }, { -16892, 10, -4 }, { -1338, 10, -3 }, { 6152, 10, -4 }, { 20339, 10, -4 }, { -755, 10, -3 }, { -18849, 10, -4 }, { 18295, 10, -4 }, { -9104, 10, -4 }, { 17569, 10, -4 }, { -5114, 10, -4 }, { -29029, 10, -4 }, { -2438, 10, -4 }, { -18763, 10, -4 }, { -20213, 10, -4 }, { 24847, 10, -4 }, { 16728, 10, -4 }, { -36984, 10, -4 }, { -35258, 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 "009FED2C00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1239991, 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 { 86365, 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 { "11315621 246 18413110563030329870", "11477941 20 18410298025440912964", "117089 54 17698436969016964767", "12539765 74 17693935190587557189", "12553582 1 18264187215539499891", "12655364 131 9221854062448342069", "13690498 29 18413674616816589877", "13757389 114 18199470974720534029", "13782708 43 18060420210274388362", "13911987 19 17894631474096873835", "14114206 34 18262783126052688087", "14117953 113 18200865293183005071", "14767858 380 18113339747367377026", "14790565 3 17690842255434922841", "14856354 85 18336275634284053699", "15131766 46 16154582820325064773", "15274700 242 17896025564952250731", "15289351 153 18114467881844721780", "15461852 350 18413112758834699742", "15484559 13 14212891173082484805", "15950262 2 14852703836070123495", "16087824 20 18335415709718991577", "19319366 153 17605839101911726787", "20587220 46 16191409051523304911", "22122407 14 13984953969514145678", "23536364 44 18189041135961897703", "255183 451 17981324805410562519", "2838139 119 14924209530836041142", "3610482 184 18260840249839907990", "44249763 50 18340474582969210224", "46194498 28 18059858420067424360", "6608658 132 18186805772940536140", "6898599 12 18189054192383468109", "7237137 82 18334293141361202229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67043, 10, -2 }, { 1526, 10, -2 }, { 441, 10, -2 }, { 209, 10, -2 }, { 2168, 10, -2 }, { 257, 10, -2 }, { -123, 10, -2 }, { -405, 10, -2 }, { -709, 10, -2 }, { -848, 10, -2 }, { -56, 10, -2 }, { 131, 10, -2 }, { -139, 10, -2 }, { -58, 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 { 1524956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3458, 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 { 5, 33, 14, 25, 53, 60, 57, 3, 40, 63, 65, 37, 11, 50, 34, 44, 6, 54, 18, 59, 46, 13, 21, 48, 64, 56, 38, 27, 55, 42, 4, 62, 61, 22, 35, 2, 12, 58, 8, 52, 51, 41, 23, 30, 49, 43, 20, 16, 17, 9, 7, 28, 15, 10, 1, 31, 24, 47, 29, 45, 26, 19, 32, 36, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.17", "10 -0.53", "11 -0.53", "12 -0.53", "13 0.08", "14 0.08", "15 0.08", "16 0.08", "17 0.08", "18 0.08", "19 -0.15", "2 -0.17", "20 0.08", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.08", "28 0.08", "29 -0.15", "3 -0.17", "30 -0.15", "31 0.08", "32 0.08", "33 -0.15", "34 -0.15", "35 0.08", "36 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.17", "40 0.15", "41 0.15", "42 0.45", "43 0.45", "44 0.45", "45 0.15", "46 0.15", "47 0.15", "48 0.45", "49 0.45", "5 -0.53", "50 0.45", "51 0.45", "52 0.45", "6 -0.53", "7 -0.53", "8 -0.53", "9 -0.53" } }, { 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 { 44, 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 { "17", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 1 2 13 14 15 16 rings", "6 13 14 17 18 22 24 rings", "6 15 16 19 20 21 23 rings", "6 25 29 30 31 32 36 rings", "6 26 27 28 33 34 35 rings" } } }, count { heavy-atom 36, 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 998 } } }