PC-Compounds ::= { { id { id cid 9369 }, 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 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 14, 15, 15, 16 }, aid2 { 13, 30, 11, 13, 8, 11, 20, 10, 16, 23, 14, 16, 15, 28, 29, 9, 13, 17, 10, 18, 19, 14, 12, 15, 21, 22, 26, 24, 25, 27 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 13, below 17, 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 }, conformers { { x { { -1186, 10, -3 }, { -19604, 10, -4 }, { 5401, 10, -4 }, { -5685, 10, -4 }, { 24356, 10, -4 }, { 31183, 10, -4 }, { -45058, 10, -4 }, { 3825, 10, -4 }, { 17792, 10, -4 }, { 23075, 10, -4 }, { -16769, 10, -4 }, { -25165, 10, -4 }, { -652, 10, -4 }, { 27217, 10, -4 }, { -37395, 10, -4 }, { 29338, 10, -4 }, { 4024, 10, -4 }, { 17571, 10, -4 }, { 24893, 10, -4 }, { -4563, 10, -4 }, { -28261, 10, -4 }, { -18797, 10, -4 }, { 22159, 10, -4 }, { -43766, 10, -4 }, { -34303, 10, -4 }, { 27637, 10, -4 }, { 31384, 10, -4 }, { -48249, 10, -4 }, { -53455, 10, -4 }, { -14343, 10, -4 } }, y { { 28474, 10, -4 }, { 2627, 10, -4 }, { 36783, 10, -4 }, { 3405, 10, -4 }, { -8467, 10, -4 }, { -24018, 10, -4 }, { -24959, 10, -4 }, { 12752, 10, -4 }, { 10614, 10, -4 }, { -3353, 10, -4 }, { -912, 10, -4 }, { -1068, 10, -3 }, { 27118, 10, -4 }, { -12771, 10, -4 }, { -15519, 10, -4 }, { -21094, 10, -4 }, { 11291, 10, -4 }, { 12664, 10, -4 }, { 17771, 10, -4 }, { 485, 10, -4 }, { -568, 10, -3 }, { -19188, 10, -4 }, { -3985, 10, -4 }, { -7034, 10, -4 }, { -20411, 10, -4 }, { -12302, 10, -4 }, { -27585, 10, -4 }, { -20401, 10, -4 }, { -27694, 10, -4 }, { 37886, 10, -4 } }, z { { -8193, 10, -4 }, { 14579, 10, -4 }, { 3809, 10, -4 }, { -3974, 10, -4 }, { 10169, 10, -4 }, { -4141, 10, -4 }, { -5194, 10, -4 }, { 155, 10, -3 }, { -443, 10, -3 }, { -221, 10, -3 }, { 3166, 10, -4 }, { -4876, 10, -4 }, { -709, 10, -4 }, { -10933, 10, -4 }, { 2844, 10, -4 }, { 8542, 10, -4 }, { 12423, 10, -4 }, { -15219, 10, -4 }, { -88, 10, -4 }, { -13644, 10, -4 }, { -14139, 10, -4 }, { -7605, 10, -4 }, { 1897, 10, -3 }, { 5583, 10, -4 }, { 12148, 10, -4 }, { -21715, 10, -4 }, { 16937, 10, -4 }, { -13733, 10, -4 }, { -107, 10, -4 }, { -9409, 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 "0000249900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 140639, 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 { 50806, 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 { "12553582 1 18337122184652960306", "13083527 12 18262501685451572224", "16752209 62 17828197701604006985", "20291156 8 18412549812031929695", "20361792 2 18411702084213652071", "20524608 308 17762899870704171176", "20645477 70 18122339353368170447", "20671657 53 18409726296584660195", "20871998 22 18411698802737117184", "21452121 199 18334848420771694608", "21665056 4 17402331469130503918", "2255824 54 17978795936680988621", "23184049 29 18337387128595460472", "23419403 2 17392430672145004236", "23526113 38 17603863468104991393", "23530152 11 17329151784721686444", "23557571 272 18197479758686988432", "23559900 14 17549255931898648262", "23598291 2 18127152937785430969", "23728640 28 17543622037551900154", "257057 1 18410007723815375777", "3060560 45 17832707150834618084", "6025842 7 17906729559883385415", "6338986 31 18410006624319435819", "7364860 26 18124879224742711361", "81228 2 18193834842922852976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29174, 10, -2 }, { 616, 10, -2 }, { 375, 10, -2 }, { 1, 10, 0 }, { 447, 10, -2 }, { 293, 10, -2 }, { -12, 10, -2 }, { -75, 10, -1 }, { 32, 10, -2 }, { 2, 10, -2 }, { 18, 10, -2 }, { -17, 10, -2 }, { -18, 10, -2 }, { -28, 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 { 591195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1709, 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 { 1, 134, 22, 121, 152, 47, 36, 122, 71, 139, 146, 124, 10, 101, 148, 93, 37, 92, 75, 114, 128, 153, 147, 11, 94, 27, 132, 103, 150, 141, 135, 5, 50, 111, 151, 118, 26, 40, 117, 119, 89, 137, 84, 116, 154, 87, 41, 104, 96, 12, 130, 155, 73, 156, 39, 78, 105, 120, 33, 86, 142, 136, 29, 28, 149, 42, 129, 14, 125, 31, 83, 143, 66, 34, 21, 99, 109, 68, 58, 107, 100, 138, 97, 131, 43, 19, 70, 49, 65, 102, 133, 56, 127, 79, 106, 9, 76, 61, 59, 67, 3, 63, 23, 98, 54, 24, 52, 72, 145, 6, 82, 69, 4, 48, 113, 91, 44, 53, 77, 90, 80, 17, 2, 55, 126, 112, 88, 18, 35, 25, 110, 32, 108, 38, 64, 7, 85, 30, 123, 60, 8, 74, 15, 140, 62, 46, 57, 95, 13, 115, 20, 81, 16, 144, 45, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.65", "10 -0.33", "11 0.57", "12 0.06", "13 0.66", "14 0.08", "15 0.27", "16 0.04", "2 -0.57", "20 0.37", "23 0.27", "26 0.15", "27 0.15", "28 0.36", "29 0.36", "3 -0.57", "30 0.5", "4 -0.73", "5 0.03", "6 -0.57", "7 -0.99", "8 0.36", "9 0.18" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 cation", "1 7 donor", "3 1 3 13 anion", "3 5 6 16 cation", "5 5 6 10 14 16 rings" } } }, count { heavy-atom 16, 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 4 } } }