PC-Compounds ::= { { id { id cid 56052 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 9, 39, 21, 44, 22, 45, 5, 8, 26, 6, 10, 23, 7, 24, 25, 11, 27, 28, 9, 29, 30, 12, 31, 32, 33, 34, 13, 14, 15, 16, 17, 35, 18, 36, 19, 37, 20, 38, 21, 40, 21, 41, 22, 42, 22, 43 }, 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, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 12, below 31, 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 }, conformers { { x { { -23146, 10, -4 }, { 50217, 10, -4 }, { -65725, 10, -4 }, { 2626, 10, -4 }, { 12107, 10, -4 }, { 25012, 10, -4 }, { 32051, 10, -4 }, { -9289, 10, -4 }, { -19244, 10, -4 }, { 5587, 10, -4 }, { 36903, 10, -4 }, { -31706, 10, -4 }, { 28512, 10, -4 }, { 4968, 10, -3 }, { -32302, 10, -4 }, { -42247, 10, -4 }, { 33004, 10, -4 }, { 54173, 10, -4 }, { -43795, 10, -4 }, { -53741, 10, -4 }, { 45836, 10, -4 }, { -54515, 10, -4 }, { 14793, 10, -4 }, { 32013, 10, -4 }, { 22716, 10, -4 }, { 93, 10, -4 }, { 2551, 10, -3 }, { 40623, 10, -4 }, { -14483, 10, -4 }, { -662, 10, -3 }, { -14617, 10, -4 }, { 806, 10, -4 }, { 13148, 10, -4 }, { -1795, 10, -4 }, { 18551, 10, -4 }, { 56241, 10, -4 }, { -23995, 10, -4 }, { -41823, 10, -4 }, { -15423, 10, -4 }, { 26421, 10, -4 }, { 64176, 10, -4 }, { -44335, 10, -4 }, { -62012, 10, -4 }, { 43167, 10, -4 }, { -72111, 10, -4 } }, y { { -20183, 10, -4 }, { 33884, 10, -4 }, { 19325, 10, -4 }, { -16493, 10, -4 }, { -18365, 10, -4 }, { -25142, 10, -4 }, { -17958, 10, -4 }, { -9549, 10, -4 }, { -7563, 10, -4 }, { -26732, 10, -4 }, { -4101, 10, -4 }, { -349, 10, -4 }, { 6753, 10, -4 }, { -2447, 10, -4 }, { 13444, 10, -4 }, { -7705, 10, -4 }, { 19568, 10, -4 }, { 10369, 10, -4 }, { 2009, 10, -3 }, { -1061, 10, -4 }, { 21376, 10, -4 }, { 12837, 10, -4 }, { -8648, 10, -4 }, { -26073, 10, -4 }, { -35379, 10, -4 }, { -25564, 10, -4 }, { -17508, 10, -4 }, { -2404, 10, -3 }, { -15337, 10, -4 }, { 2, 10, -2 }, { -1892, 10, -4 }, { -35756, 10, -4 }, { -3002, 10, -3 }, { -21072, 10, -4 }, { 5533, 10, -4 }, { -10956, 10, -4 }, { 19174, 10, -4 }, { -18514, 10, -4 }, { -23944, 10, -4 }, { 28062, 10, -4 }, { 11715, 10, -4 }, { 30917, 10, -4 }, { -6821, 10, -4 }, { 40279, 10, -4 }, { 12772, 10, -4 } }, z { { -14752, 10, -4 }, { 4801, 10, -4 }, { 7963, 10, -4 }, { -2478, 10, -4 }, { 8506, 10, -4 }, { 3537, 10, -4 }, { -8075, 10, -4 }, { 2139, 10, -4 }, { -9356, 10, -4 }, { 19519, 10, -4 }, { -4637, 10, -4 }, { -4711, 10, -4 }, { -6649, 10, -4 }, { 49, 10, -3 }, { -5699, 10, -4 }, { 422, 10, -4 }, { -3463, 10, -4 }, { 3678, 10, -4 }, { -1418, 10, -4 }, { 4701, 10, -4 }, { 1699, 10, -4 }, { 3782, 10, -4 }, { 12823, 10, -4 }, { 11945, 10, -4 }, { 286, 10, -4 }, { -6374, 10, -4 }, { -16875, 10, -4 }, { -1126, 10, -3 }, { 9849, 10, -4 }, { 6404, 10, -4 }, { -17536, 10, -4 }, { 1554, 10, -3 }, { 26749, 10, -4 }, { 25286, 10, -4 }, { -10786, 10, -4 }, { 2089, 10, -4 }, { -9715, 10, -4 }, { 1372, 10, -4 }, { -19299, 10, -4 }, { -5077, 10, -4 }, { 7703, 10, -4 }, { -2154, 10, -4 }, { 8764, 10, -4 }, { 28, 10, -2 }, { 11261, 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 "0000DAF400000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 474836, 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 { 40599, 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 { "10042902 136 8862396374293642920", "10692045 39 18115290217098278226", "11069576 57 14763523530246064700", "11070050 100 17313103016850281538", "12633257 1 15864078697124094637", "12788726 201 16916795032776172417", "12895836 83 17632291311039264271", "12895837 130 18057040431346441300", "12925494 130 17972873666844797109", "13103583 49 11747756670640696966", "13955234 65 18043247942344077275", "14251764 30 11459241525647034960", "14251764 38 18120373422182226980", "14251764 75 18343027721803969537", "14429114 114 18341891904818082505", "146900 427 18187929426437058235", "14790565 3 18271530784681342769", "14849402 71 18114180814123642058", "15142526 21 18261110802672866523", "17349148 13 10953744378712050603", "17810953 82 18410577284208911956", "17844677 252 18269000786834968519", "17959699 21 18343020003879100818", "19752476 56 18341893004845583202", "20238998 120 17183909610076319899", "21120745 212 17912917577128762295", "21401589 2 18115863178039768904", "22079108 93 18040722459051181867", "22122407 14 18194694657480624729", "23227448 37 18412262869656660767", "23559900 14 18056484941693548583", "2838139 119 18271519914224455820", "3472631 163 18273214192453805861", "34797466 226 18059863839936213951", "3680242 22 18334850589914854248", "465052 167 11674876689181091360", "474 4 18260829323612080766", "5104073 3 18187087226532165907", "56616090 13 18411699919740201354", "59682541 52 11455879236047170705", "633830 44 18409724084539417950", "6913067 236 16515397487187606959", "7288768 16 18041839644210651826", "7808743 9 18343295998556961727", "960060 61 12751235930533540178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43016, 10, -2 }, { 1492, 10, -2 }, { 326, 10, -2 }, { 109, 10, -2 }, { 883, 10, -2 }, { 47, 10, -2 }, { -13, 10, -2 }, { 1144, 10, -2 }, { -194, 10, -2 }, { -282, 10, -2 }, { -81, 10, -2 }, { 15, 10, -2 }, { -62, 10, -2 }, { -22, 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 { 897795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2445, 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 { 4, 111, 71, 5, 101, 62, 95, 122, 84, 104, 98, 74, 48, 29, 50, 75, 3, 96, 37, 44, 8, 18, 47, 128, 120, 31, 127, 99, 12, 107, 2, 65, 7, 83, 63, 39, 87, 109, 117, 16, 66, 26, 56, 69, 115, 123, 11, 21, 76, 15, 88, 89, 70, 28, 41, 53, 17, 80, 92, 79, 52, 72, 57, 36, 27, 113, 103, 100, 64, 78, 35, 85, 54, 110, 24, 119, 112, 94, 10, 106, 55, 126, 116, 19, 30, 124, 129, 23, 45, 42, 59, 108, 32, 114, 67, 49, 68, 81, 20, 51, 82, 13, 125, 105, 46, 61, 14, 90, 38, 91, 1, 77, 102, 60, 93, 34, 73, 118, 22, 121, 25, 9, 33, 6, 97, 58, 40, 86, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.68", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 0.08", "26 0.36", "3 -0.53", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "45 0.45", "5 0.27", "7 0.14", "8 0.27", "9 0.42" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 11 13 14 17 18 21 rings", "6 12 15 16 19 20 22 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }