PC-Compounds ::= { { id { id cid 4405566 }, 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 }, element { o, o, o, o, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 28, 16, 27, 31, 21, 8, 16, 36, 15, 21, 42, 8, 9, 32, 33, 34, 35, 10, 12, 19, 14, 17, 24, 22, 37, 17, 18, 21, 20, 25, 16, 26, 38, 20, 39, 23, 41, 40, 23, 43, 44, 45, 46, 47, 48, 49, 50, 27, 51, 29, 52, 53, 54, 30, 55, 31, 56, 57 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 6, lbottom 16, right 26, rtop 27, rbottom 51, 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, 55, 56, 57 }, conformers { { x { { 3072, 10, -4 }, { 21672, 10, -4 }, { 44084, 10, -4 }, { -5862, 10, -4 }, { 21036, 10, -4 }, { 2097, 10, -4 }, { 19303, 10, -4 }, { 25127, 10, -4 }, { 4217, 10, -4 }, { -3171, 10, -4 }, { -4512, 10, -3 }, { -2334, 10, -4 }, { -21757, 10, -4 }, { -47972, 10, -4 }, { 15467, 10, -4 }, { 19636, 10, -4 }, { -32012, 10, -4 }, { -24609, 10, -4 }, { -17111, 10, -4 }, { -37717, 10, -4 }, { -7786, 10, -4 }, { -16274, 10, -4 }, { -23661, 10, -4 }, { -5593, 10, -3 }, { -61926, 10, -4 }, { 25274, 10, -4 }, { 39213, 10, -4 }, { -5251, 10, -4 }, { 49419, 10, -4 }, { 61326, 10, -4 }, { 57548, 10, -4 }, { 22882, 10, -4 }, { 23175, 10, -4 }, { 22251, 10, -4 }, { 36068, 10, -4 }, { 19878, 10, -4 }, { 3302, 10, -4 }, { -298, 10, -2 }, { -17001, 10, -4 }, { -3978, 10, -3 }, { -23503, 10, -4 }, { -333, 10, -4 }, { -21377, 10, -4 }, { -34516, 10, -4 }, { -63488, 10, -4 }, { -60688, 10, -4 }, { -52036, 10, -4 }, { -65795, 10, -4 }, { -68499, 10, -4 }, { -62433, 10, -4 }, { 22587, 10, -4 }, { -11394, 10, -4 }, { -11224, 10, -4 }, { 1372, 10, -4 }, { 4849, 10, -3 }, { 71399, 10, -4 }, { 62936, 10, -4 } }, y { { 20421, 10, -4 }, { -3596, 10, -4 }, { -13207, 10, -4 }, { 657, 10, -4 }, { 8478, 10, -4 }, { -17506, 10, -4 }, { 33069, 10, -4 }, { 2113, 10, -3 }, { 33363, 10, -4 }, { 27021, 10, -4 }, { -14204, 10, -4 }, { 40074, 10, -4 }, { -13611, 10, -4 }, { -21442, 10, -4 }, { -1504, 10, -3 }, { -2979, 10, -4 }, { -10291, 10, -4 }, { -20849, 10, -4 }, { 27391, 10, -4 }, { -24765, 10, -4 }, { -9458, 10, -4 }, { 40444, 10, -4 }, { 34104, 10, -4 }, { -10548, 10, -4 }, { -25748, 10, -4 }, { -22669, 10, -4 }, { -19948, 10, -4 }, { 14221, 10, -4 }, { -23484, 10, -4 }, { -186, 10, -2 }, { -1243, 10, -3 }, { 33096, 10, -4 }, { 4234, 10, -3 }, { 2146, 10, -3 }, { 21435, 10, -4 }, { 7875, 10, -4 }, { 45033, 10, -4 }, { -4687, 10, -4 }, { -23346, 10, -4 }, { -30333, 10, -4 }, { 22684, 10, -4 }, { -25918, 10, -4 }, { 45658, 10, -4 }, { 34385, 10, -4 }, { -4304, 10, -4 }, { -19539, 10, -4 }, { -4846, 10, -4 }, { -3231, 10, -3 }, { -17056, 10, -4 }, { -3134, 10, -3 }, { -31245, 10, -4 }, { 628, 10, -3 }, { 21586, 10, -4 }, { 944, 10, -3 }, { -28902, 10, -4 }, { -19467, 10, -4 }, { -7281, 10, -4 } }, z { { -20623, 10, -4 }, { 20934, 10, -4 }, { 8115, 10, -4 }, { 11583, 10, -4 }, { 1182, 10, -4 }, { -563, 10, -4 }, { -684, 10, -4 }, { 6839, 10, -4 }, { -481, 10, -4 }, { -10468, 10, -4 }, { 8105, 10, -4 }, { 9845, 10, -4 }, { 1978, 10, -4 }, { -3473, 10, -4 }, { 944, 10, -4 }, { 8827, 10, -4 }, { 1083, 10, -3 }, { -9601, 10, -4 }, { -10133, 10, -4 }, { -12324, 10, -4 }, { 4881, 10, -4 }, { 10181, 10, -4 }, { 192, 10, -4 }, { 17739, 10, -4 }, { -6604, 10, -4 }, { -4221, 10, -4 }, { -2629, 10, -4 }, { -30404, 10, -4 }, { -11147, 10, -4 }, { -5258, 10, -4 }, { 644, 10, -3 }, { -11058, 10, -4 }, { 3735, 10, -4 }, { 1741, 10, -3 }, { 6385, 10, -4 }, { -8897, 10, -4 }, { 17704, 10, -4 }, { 19884, 10, -4 }, { -16935, 10, -4 }, { -21428, 10, -4 }, { -1752, 10, -3 }, { -5707, 10, -4 }, { 18227, 10, -4 }, { 473, 10, -4 }, { 12867, 10, -4 }, { 21787, 10, -4 }, { 26246, 10, -4 }, { 126, 10, -3 }, { -7659, 10, -4 }, { -16012, 10, -4 }, { -10351, 10, -4 }, { -26027, 10, -4 }, { -35885, 10, -4 }, { -37696, 10, -4 }, { -20457, 10, -4 }, { -9064, 10, -4 }, { 14258, 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 "0043393E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905708, 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 { 45679, 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 { "12156800 1 17908177332696387157", "12160290 23 17902485139645833683", "14117953 113 18271810073904490357", "14713325 29 18196372507433575958", "14955137 171 18336839700912881755", "15420108 30 17044270525811052216", "17980427 26 16841330267047161144", "1813 80 18410292527407948451", "18365409 1 18195243305367302957", "20775530 9 18260264144575979241", "21133410 90 17203037514118420697", "21641784 216 18041578953071167694", "21927370 108 17822588109522655750", "22121540 332 13181369178412827648", "23559900 14 18266735973355370403", "244849 19 17415814965533321346", "283562 15 18262519187153698786", "4144715 1 18116716408407855371", "469060 322 17024042462122067580", "513532 50 17914349114843623468", "57527452 28 14531949858116930319", "70251023 43 18409446998760853586", "7237137 82 18262526884061497766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60453, 10, -2 }, { 1131, 10, -2 }, { 554, 10, -2 }, { 171, 10, -2 }, { 138, 10, -2 }, { 654, 10, -2 }, { -75, 10, -2 }, { -1521, 10, -2 }, { 115, 10, -2 }, { -136, 10, -2 }, { -48, 10, -2 }, { -66, 10, -2 }, { 52, 10, -2 }, { 8, 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 { 1300401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3326, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 123, 88, 102, 54, 110, 112, 136, 92, 142, 121, 50, 67, 78, 143, 29, 131, 82, 53, 16, 56, 60, 93, 58, 42, 55, 62, 141, 84, 12, 108, 47, 150, 39, 119, 104, 63, 41, 130, 101, 3, 103, 40, 106, 77, 66, 118, 148, 151, 140, 138, 122, 135, 87, 128, 147, 95, 6, 116, 137, 109, 124, 105, 79, 21, 11, 34, 76, 126, 43, 146, 31, 7, 32, 38, 36, 152, 111, 70, 145, 27, 8, 99, 85, 37, 51, 4, 30, 71, 86, 94, 13, 52, 45, 75, 28, 83, 61, 69, 48, 24, 68, 132, 129, 80, 125, 90, 72, 23, 20, 117, 91, 134, 89, 96, 44, 120, 19, 26, 5, 100, 64, 65, 9, 81, 35, 15, 14, 139, 59, 22, 57, 127, 113, 46, 144, 115, 98, 2, 25, 33, 149, 114, 133, 97, 17, 73, 18, 107, 10, 49, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 0.08", "11 -0.14", "12 -0.15", "13 0.09", "14 -0.14", "15 0.12", "16 0.62", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 -0.15", "23 -0.15", "24 0.14", "25 0.14", "26 -0.11", "27 0.09", "28 0.28", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.01", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "5 -0.73", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 27 29 30 31 rings", "6 11 13 14 17 18 20 rings", "6 9 10 12 19 22 23 rings" } } }, count { heavy-atom 31, 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 4 } } }