PC-Compound ::= { id { id cid 4197381 }, 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 }, element { cl, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 21, 22, 13, 20, 26, 20, 10, 17, 39, 8, 9, 14, 15, 10, 28, 29, 13, 30, 31, 11, 12, 13, 16, 18, 32, 33, 34, 35, 36, 37, 38, 17, 20, 19, 21, 22, 40, 41, 42, 23, 24, 25, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 16, bottom 18, below 32, 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, 46, 47, 48, 49, 50 }, conformers { { x { { 14476, 10, -4 }, { 569, 10, -4 }, { -18035, 10, -4 }, { 30867, 10, -4 }, { 27033, 10, -4 }, { -10669, 10, -4 }, { -41207, 10, -4 }, { -33533, 10, -4 }, { -37527, 10, -4 }, { -18802, 10, -4 }, { -13518, 10, -4 }, { 159, 10, -3 }, { -22571, 10, -4 }, { -56333, 10, -4 }, { -37929, 10, -4 }, { 9155, 10, -4 }, { 2929, 10, -4 }, { 722, 10, -3 }, { 9551, 10, -4 }, { 23316, 10, -4 }, { 13175, 10, -4 }, { 6282, 10, -4 }, { 18243, 10, -4 }, { 11349, 10, -4 }, { 17331, 10, -4 }, { 44988, 10, -4 }, { 5205, 10, -3 }, { -37723, 10, -4 }, { -34961, 10, -4 }, { -41895, 10, -4 }, { -41459, 10, -4 }, { 284, 10, -3 }, { -62116, 10, -4 }, { -59273, 10, -4 }, { -59291, 10, -4 }, { -40633, 10, -4 }, { -27299, 10, -4 }, { -43511, 10, -4 }, { -15044, 10, -4 }, { 5029, 10, -4 }, { 8286, 10, -4 }, { 20283, 10, -4 }, { 22933, 10, -4 }, { 10641, 10, -4 }, { 21278, 10, -4 }, { 483, 10, -2 }, { 47287, 10, -4 }, { 62888, 10, -4 }, { 48687, 10, -4 }, { 49702, 10, -4 } }, y { { 21471, 10, -4 }, { 1036, 10, -4 }, { 17719, 10, -4 }, { -10024, 10, -4 }, { -18845, 10, -4 }, { -23398, 10, -4 }, { -1164, 10, -4 }, { -14541, 10, -4 }, { 6806, 10, -4 }, { -13047, 10, -4 }, { -2346, 10, -4 }, { -1115, 10, -4 }, { 8263, 10, -4 }, { -4021, 10, -4 }, { 6987, 10, -4 }, { -13908, 10, -4 }, { -24171, 10, -4 }, { 10927, 10, -4 }, { -36873, 10, -4 }, { -14663, 10, -4 }, { 21471, 10, -4 }, { 11172, 10, -4 }, { 32361, 10, -4 }, { 22062, 10, -4 }, { 32655, 10, -4 }, { -10118, 10, -4 }, { -4695, 10, -4 }, { -21281, 10, -4 }, { -19509, 10, -4 }, { 16854, 10, -4 }, { 1909, 10, -4 }, { -274, 10, -4 }, { 5287, 10, -4 }, { -9762, 10, -4 }, { -9793, 10, -4 }, { 1412, 10, -4 }, { 9477, 10, -4 }, { 16418, 10, -4 }, { -31269, 10, -4 }, { -45513, 10, -4 }, { -38078, 10, -4 }, { -37107, 10, -4 }, { 40697, 10, -4 }, { 22285, 10, -4 }, { 41131, 10, -4 }, { -2038, 10, -3 }, { -3841, 10, -4 }, { -461, 10, -3 }, { 5497, 10, -4 }, { -10765, 10, -4 } }, z { { -24837, 10, -4 }, { 19774, 10, -4 }, { -17837, 10, -4 }, { 1968, 10, -4 }, { -19089, 10, -4 }, { 4477, 10, -4 }, { 3153, 10, -4 }, { 3092, 10, -4 }, { -9446, 10, -4 }, { 273, 10, -4 }, { -6022, 10, -4 }, { -8158, 10, -4 }, { -11395, 10, -4 }, { 3109, 10, -4 }, { 15841, 10, -4 }, { -4332, 10, -4 }, { 1915, 10, -4 }, { -77, 10, -3 }, { 6521, 10, -4 }, { -828, 10, -3 }, { -7626, 10, -4 }, { 13114, 10, -4 }, { -534, 10, -4 }, { 20206, 10, -4 }, { 13382, 10, -4 }, { -371, 10, -4 }, { 11872, 10, -4 }, { -4502, 10, -4 }, { 12782, 10, -4 }, { -8937, 10, -4 }, { -18443, 10, -4 }, { -19007, 10, -4 }, { 3096, 10, -4 }, { -5751, 10, -4 }, { 11942, 10, -4 }, { 24882, 10, -4 }, { 16593, 10, -4 }, { 15987, 10, -4 }, { 9131, 10, -4 }, { 1533, 10, -4 }, { 17334, 10, -4 }, { 4433, 10, -4 }, { -57, 10, -2 }, { 3104, 10, -3 }, { 18907, 10, -4 }, { -2318, 10, -4 }, { -9053, 10, -4 }, { 10422, 10, -4 }, { 14052, 10, -4 }, { 20677, 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 "00400C0500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 630705, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40612, 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 18050589609458524661", "10863032 1 18197223757198168209", "1100329 8 18340486763411942322", "11112241 14 16340025541882530416", "12035758 1 18338221743878278826", "12422481 6 17974817814087873664", "12788726 201 17188965727259494997", "13132413 78 17986958448870343297", "13134695 92 17988923336299417261", "13140716 1 18263367048104945187", "13583140 156 15287303570953565021", "14170010 4 18201717353894224699", "14787075 74 18413669115032282854", "14955137 171 18060425711430876678", "15238133 3 17916326973470200217", "15840311 113 16702302343105200985", "16945 1 18115602447665790855", "1813 80 17559974129156698668", "18785283 64 18339645671170612704", "20600515 1 18410581678102841758", "20691752 17 17677321857184366039", "20905425 154 17619078660635113734", "21304253 335 17417822690301976569", "21330990 113 18263348210478325920", "23175994 123 18201444640191939903", "23419403 2 18198878406345156488", "23558518 356 17978219783856239631", "23559900 14 18186796981453568197", "2748010 2 18117003388878368655", "3286 77 18272936050772617013", "350125 39 18338518667879044635", "35225 105 16977840205954640625", "469060 322 17971774189169843024", "5104073 3 18265629843588686467", "5895379 119 16270267880887015593", "81228 2 17982189824402104974", "9981440 41 17267764890891123329" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 52765, 10, -2 }, { 767, 10, -2 }, { 365, 10, -2 }, { 182, 10, -2 }, { 418, 10, -2 }, { 5, 10, -2 }, { 2, 10, -1 }, { -155, 10, -2 }, { -144, 10, -2 }, { -288, 10, -2 }, { -35, 10, -2 }, { -63, 10, -2 }, { 116, 10, -2 }, { 57, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1126263, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2959, 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, 11, 22, 9, 3, 10, 14, 7, 5, 2, 18, 21, 12, 17, 8, 1, 19, 16, 6, 20, 15, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.18", "10 -0.04", "11 -0.12", "12 0.42", "13 0.49", "16 -0.12", "17 -0.04", "18 -0.14", "19 0.14", "2 -0.19", "20 0.71", "21 0.18", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "3 -0.57", "39 0.4", "4 -0.43", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.6", "8 0.14", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 7 14 15 hydrophobe", "6 18 21 22 23 24 25 rings", "6 6 10 11 12 16 17 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } }