PC-Compounds ::= { { id { id cid 52240596 }, 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 }, element { br, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 20, 21, 14, 8, 10, 27, 8, 11, 9, 14, 28, 8, 9, 23, 24, 25, 26, 11, 12, 13, 16, 29, 17, 30, 15, 18, 19, 17, 31, 32, 20, 33, 21, 34, 22, 22, 35 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 19112, 10, -4 }, { 60786, 10, -4 }, { 22104, 10, -4 }, { -20342, 10, -4 }, { -31664, 10, -4 }, { 6637, 10, -4 }, { -1314, 10, -3 }, { -2186, 10, -3 }, { -2288, 10, -4 }, { -29794, 10, -4 }, { -36733, 10, -4 }, { -3278, 10, -3 }, { -4731, 10, -3 }, { 18275, 10, -4 }, { 2628, 10, -3 }, { -43336, 10, -4 }, { -50484, 10, -4 }, { 20039, 10, -4 }, { 40044, 10, -4 }, { 27561, 10, -4 }, { 47567, 10, -4 }, { 41325, 10, -4 }, { -8351, 10, -4 }, { -19373, 10, -4 }, { 3466, 10, -4 }, { -6881, 10, -4 }, { -13467, 10, -4 }, { 4305, 10, -4 }, { -27214, 10, -4 }, { -52925, 10, -4 }, { -46019, 10, -4 }, { -58638, 10, -4 }, { 9287, 10, -4 }, { 45096, 10, -4 }, { 47335, 10, -4 } }, y { { -35846, 10, -4 }, { -6235, 10, -4 }, { 26442, 10, -4 }, { 5129, 10, -4 }, { 13999, 10, -4 }, { 17201, 10, -4 }, { 27668, 10, -4 }, { 1582, 10, -3 }, { 28474, 10, -4 }, { -4214, 10, -4 }, { 1557, 10, -4 }, { -16833, 10, -4 }, { -554, 10, -3 }, { 17118, 10, -4 }, { 4613, 10, -4 }, { -23755, 10, -4 }, { -18228, 10, -4 }, { -7581, 10, -4 }, { 5066, 10, -4 }, { -19319, 10, -4 }, { -6671, 10, -4 }, { -18864, 10, -4 }, { 27971, 10, -4 }, { 36669, 10, -4 }, { 37716, 10, -4 }, { 2861, 10, -3 }, { 4222, 10, -4 }, { 9334, 10, -4 }, { -21102, 10, -4 }, { -1332, 10, -4 }, { -33627, 10, -4 }, { -23852, 10, -4 }, { -8244, 10, -4 }, { 14473, 10, -4 }, { -27916, 10, -4 } }, z { { 6971, 10, -4 }, { -355, 10, -3 }, { -7118, 10, -4 }, { -10355, 10, -4 }, { 659, 10, -3 }, { 7494, 10, -4 }, { -3009, 10, -4 }, { -1971, 10, -4 }, { 7893, 10, -4 }, { -6979, 10, -4 }, { 3621, 10, -4 }, { -12132, 10, -4 }, { 9554, 10, -4 }, { -98, 10, -4 }, { 355, 10, -4 }, { -6106, 10, -4 }, { 4546, 10, -4 }, { 2989, 10, -4 }, { -1858, 10, -4 }, { 3409, 10, -4 }, { -144, 10, -3 }, { 1194, 10, -4 }, { -12881, 10, -4 }, { -2344, 10, -4 }, { 6679, 10, -4 }, { 17839, 10, -4 }, { -17719, 10, -4 }, { 13456, 10, -4 }, { -20397, 10, -4 }, { 17834, 10, -4 }, { -9788, 10, -4 }, { 9024, 10, -4 }, { 4426, 10, -4 }, { -388, 10, -3 }, { 1487, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031D20D400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 383813, 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 { 40703, 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 { "10616163 171 18268991998962524934", "12174731 88 17179388998415670018", "12553582 1 18340194250342614667", "12596599 1 17916605192486932859", "12596602 18 17274825808757391043", "12633257 1 17131559435410906937", "13103583 49 17845950579834203025", "13402501 40 18187652461139526947", "13533116 47 17983011443552053079", "13631057 29 18413106135256618464", "14767858 380 18261407688873190508", "14931854 50 18333447634052138094", "15352361 1 18411417323681710571", "15537594 2 18340498840875328559", "16110190 28 18131071575256070476", "17349148 13 17968097478606165656", "17492 89 18193556670829227690", "17780758 139 17847064359016386129", "17909252 39 17773052864782771694", "19930381 70 18408322203077480283", "20028762 73 18342455967742734470", "20291156 8 18412542102496821233", "20775530 9 18409439310906069183", "21054139 6 18261960657380611510", "221490 88 18409729569228472440", "22950370 63 18341056288880789017", "23379529 103 17838904733378136766", "235170 7 16805597079552179855", "23559900 14 18335410284119885149", "3246872 21 18411694421887254462", "329604 57 18334297574115344894", "3737641 26 18341056198855807086", "4283 87 18411410726491046851", "46194498 28 17314224656360647397", "463206 1 18338801237819403251", "5104073 3 18272364240222874912", "5309563 4 18338516447523539795", "5486654 36 18341621421115603017" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43061, 10, -2 }, { 1145, 10, -2 }, { 384, 10, -2 }, { 95, 10, -2 }, { 131, 10, -2 }, { 25, 10, -2 }, { 3, 10, -2 }, { 684, 10, -2 }, { 29, 10, -2 }, { 33, 10, -2 }, { -42, 10, -2 }, { -64, 10, -2 }, { 11, 10, -2 }, { -81, 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 { 923955, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2426, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 22, 16, 32, 14, 8, 35, 23, 17, 26, 34, 13, 11, 18, 10, 24, 21, 6, 12, 33, 30, 36, 38, 25, 3, 19, 9, 15, 31, 37, 28, 4, 20, 1, 39, 27, 29, 7, 5 } } } } }, 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 -0.11", "10 -0.15", "11 0.23", "12 -0.15", "13 -0.15", "14 0.54", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.11", "21 0.19", "22 -0.15", "27 0.27", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.03", "5 -0.57", "6 -0.73", "7 0.18", "8 0.01", "9 0.3" } }, { 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 { 5, 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 hydrophobe", "1 3 acceptor", "1 4 donor", "1 6 donor", "3 4 5 8 cation", "5 4 5 8 10 11 rings", "6 10 11 12 13 16 17 rings", "6 15 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 4 } } }