PC-Compounds ::= { { id { id cid 5796 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 8, 7, 9, 11, 15, 10, 19, 12, 19, 18, 20, 16, 22, 11, 23, 24, 13, 14, 12, 13, 25, 26, 17, 27, 17, 30, 18, 28, 29, 31, 32, 33, 34, 35, 36, 37, 38, 21, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 2, bottom 16, below 22, 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 }, conformers { { x { { -19969, 10, -4 }, { 1964, 10, -4 }, { -28291, 10, -4 }, { 1703, 10, -3 }, { 3975, 10, -3 }, { -16144, 10, -4 }, { -9252, 10, -4 }, { -29387, 10, -4 }, { 11616, 10, -4 }, { 18387, 10, -4 }, { -37278, 10, -4 }, { 31362, 10, -4 }, { 8268, 10, -4 }, { 24871, 10, -4 }, { -35183, 10, -4 }, { -14742, 10, -4 }, { 34932, 10, -4 }, { -25109, 10, -4 }, { 30601, 10, -4 }, { -6317, 10, -4 }, { 2891, 10, -4 }, { -6121, 10, -4 }, { -24198, 10, -4 }, { -36179, 10, -4 }, { -42539, 10, -4 }, { -44576, 10, -4 }, { -1802, 10, -4 }, { -42314, 10, -4 }, { -40593, 10, -4 }, { 27354, 10, -4 }, { -18715, 10, -4 }, { -6795, 10, -4 }, { -22811, 10, -4 }, { 45164, 10, -4 }, { -19394, 10, -4 }, { -3029, 10, -3 }, { 3075, 10, -3 }, { 34008, 10, -4 }, { -11179, 10, -4 }, { -507, 10, -4 }, { -2767, 10, -4 }, { 7749, 10, -4 }, { 10604, 10, -4 } }, y { { -19708, 10, -4 }, { -26712, 10, -4 }, { 5497, 10, -4 }, { 13577, 10, -4 }, { 9993, 10, -4 }, { 2727, 10, -3 }, { -28677, 10, -4 }, { -18312, 10, -4 }, { -1775, 10, -3 }, { 2221, 10, -4 }, { -5527, 10, -4 }, { 172, 10, -4 }, { -6572, 10, -4 }, { -19843, 10, -4 }, { 17804, 10, -4 }, { -42757, 10, -4 }, { -10781, 10, -4 }, { 2914, 10, -3 }, { 18456, 10, -4 }, { 3752, 10, -3 }, { 34989, 10, -4 }, { -2756, 10, -3 }, { -17687, 10, -4 }, { -26891, 10, -4 }, { -595, 10, -3 }, { -4294, 10, -4 }, { -4457, 10, -4 }, { 19249, 10, -4 }, { 17566, 10, -4 }, { -28578, 10, -4 }, { -43939, 10, -4 }, { -50183, 10, -4 }, { -45089, 10, -4 }, { -12359, 10, -4 }, { 29096, 10, -4 }, { 38735, 10, -4 }, { 28452, 10, -4 }, { 19215, 10, -4 }, { 47271, 10, -4 }, { 37517, 10, -4 }, { 34831, 10, -4 }, { 2522, 10, -3 }, { 42712, 10, -4 } }, z { { 3138, 10, -4 }, { 8455, 10, -4 }, { -5172, 10, -4 }, { -13342, 10, -4 }, { -6152, 10, -4 }, { 7525, 10, -4 }, { -261, 10, -4 }, { -7423, 10, -4 }, { 4976, 10, -4 }, { -5967, 10, -4 }, { -5357, 10, -4 }, { -1863, 10, -4 }, { -2706, 10, -4 }, { 9171, 10, -4 }, { -3478, 10, -4 }, { 1754, 10, -4 }, { 5732, 10, -4 }, { -3359, 10, -4 }, { -13409, 10, -4 }, { 7995, 10, -4 }, { 19742, 10, -4 }, { -10731, 10, -4 }, { -1706, 10, -3 }, { -7519, 10, -4 }, { 4251, 10, -4 }, { -13435, 10, -4 }, { -6054, 10, -4 }, { -11668, 10, -4 }, { 6053, 10, -4 }, { 15146, 10, -4 }, { 119, 10, -2 }, { 493, 10, -4 }, { -525, 10, -3 }, { 8945, 10, -4 }, { -12714, 10, -4 }, { -2306, 10, -4 }, { -8913, 10, -4 }, { -23799, 10, -4 }, { 915, 10, -3 }, { -1297, 10, -4 }, { 29115, 10, -4 }, { 18791, 10, -4 }, { 20399, 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 "000016A400000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 535079, 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 { 40801, 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 { "10708813 3 17188127890798743105", "12788726 201 18341901774562497541", "12954195 1 18267890366448891980", "13075007 39 15314397259254326201", "13122387 1 17113535918258918977", "13402501 40 17115510095565877312", "14178342 30 17690269422365211376", "14765038 42 18128561381847420361", "14790565 3 17760657962870400134", "14931854 50 18409447024620036325", "15003188 8 17038647085942663952", "15442244 35 18261385616508981814", "19591789 44 17184750195827343822", "19930381 70 16752403012138441239", "20531524 4 17907851052616134424", "20715895 44 17398661312804257413", "20775438 99 17192029431023514871", "21141583 151 18342746259632747173", "532947 4 16609132262131203719", "6438718 38 17989215845316104319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 638, 10, -2 }, { 555, 10, -2 }, { 121, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { 19, 10, -2 }, { 117, 10, -2 }, { -161, 10, -2 }, { -323, 10, -2 }, { 194, 10, -2 }, { 49, 10, -2 }, { 94, 10, -2 }, { -122, 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 { 808339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 116, 40, 85, 59, 41, 16, 92, 11, 86, 87, 55, 138, 71, 66, 8, 18, 115, 50, 72, 42, 97, 57, 113, 9, 118, 67, 69, 125, 128, 48, 76, 106, 63, 105, 51, 77, 89, 54, 135, 139, 123, 21, 22, 82, 127, 119, 14, 103, 68, 43, 37, 109, 126, 120, 56, 17, 65, 124, 140, 104, 27, 60, 44, 64, 23, 129, 133, 108, 80, 36, 110, 30, 100, 88, 33, 5, 26, 107, 73, 12, 19, 112, 93, 95, 83, 6, 75, 52, 3, 61, 79, 91, 49, 74, 13, 134, 45, 35, 117, 98, 39, 130, 31, 1, 137, 47, 58, 34, 81, 4, 114, 28, 10, 111, 20, 38, 25, 132, 70, 131, 29, 32, 2, 24, 84, 121, 136, 46, 96, 90, 101, 62, 122, 99, 15, 102, 94, 78, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.56", "10 0.08", "11 0.28", "12 0.08", "13 -0.15", "14 -0.15", "15 0.28", "17 -0.15", "18 0.28", "19 0.56", "2 -0.36", "20 0.28", "27 0.15", "3 -0.56", "30 0.15", "34 0.15", "4 -0.36", "5 -0.36", "6 -0.56", "7 0.56", "8 0.28", "9 0.08" } }, { 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 { 106, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 4 5 10 12 19 rings", "6 9 10 12 13 14 17 rings" } } }, count { heavy-atom 21, 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 1 } } }