PC-Compounds ::= { { id { id cid 9916949 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { cl, s, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33, 35, 35, 36, 36, 37, 38, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 34, 20, 22, 24, 40, 31, 41, 27, 37, 42, 39, 73, 39, 21, 22, 22, 27, 58, 26, 28, 33, 13, 14, 18, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 17, 50, 51, 52, 53, 19, 54, 55, 20, 56, 57, 21, 23, 24, 25, 32, 31, 59, 27, 30, 29, 35, 30, 36, 60, 34, 34, 61, 39, 62, 63, 38, 64, 37, 65, 38, 66, 67, 68, 69, 70, 71, 72, 74, 75, 76 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, single, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -61399, 10, -4 }, { -6965, 10, -4 }, { -27212, 10, -4 }, { -51036, 10, -4 }, { 21403, 10, -4 }, { 92189, 10, -4 }, { 46164, 10, -4 }, { 51307, 10, -4 }, { -5643, 10, -4 }, { 15159, 10, -4 }, { 48281, 10, -4 }, { -5435, 10, -3 }, { -65276, 10, -4 }, { -58399, 10, -4 }, { -78838, 10, -4 }, { -71972, 10, -4 }, { -82787, 10, -4 }, { -41011, 10, -4 }, { -34677, 10, -4 }, { -21606, 10, -4 }, { -1893, 10, -3 }, { 1574, 10, -4 }, { -29154, 10, -4 }, { -33005, 10, -4 }, { -35267, 10, -4 }, { 38559, 10, -4 }, { 24451, 10, -4 }, { 60349, 10, -4 }, { 58152, 10, -4 }, { 44361, 10, -4 }, { -45232, 10, -4 }, { -42969, 10, -4 }, { 46178, 10, -4 }, { -49082, 10, -4 }, { 72913, 10, -4 }, { 69013, 10, -4 }, { 81639, 10, -4 }, { 83536, 10, -4 }, { 48225, 10, -4 }, { -15642, 10, -4 }, { -62603, 10, -4 }, { 89601, 10, -4 }, { -53213, 10, -4 }, { -62771, 10, -4 }, { -66119, 10, -4 }, { -58804, 10, -4 }, { -50846, 10, -4 }, { -86494, 10, -4 }, { -78469, 10, -4 }, { -712, 10, -2 }, { -74817, 10, -4 }, { -92212, 10, -4 }, { -84564, 10, -4 }, { -42347, 10, -4 }, { -34102, 10, -4 }, { -41366, 10, -4 }, { -3306, 10, -3 }, { 18638, 10, -4 }, { -32318, 10, -4 }, { 3937, 10, -3 }, { -45927, 10, -4 }, { 36113, 10, -4 }, { 53261, 10, -4 }, { 74535, 10, -4 }, { 66936, 10, -4 }, { 9341, 10, -3 }, { -18404, 10, -4 }, { -8046, 10, -4 }, { -11422, 10, -4 }, { -66447, 10, -4 }, { -59987, 10, -4 }, { -70422, 10, -4 }, { 4744, 10, -3 }, { 8259, 10, -3 }, { 86353, 10, -4 }, { 99075, 10, -4 } }, y { { -43517, 10, -4 }, { 20462, 10, -4 }, { -15335, 10, -4 }, { -2802, 10, -3 }, { -15264, 10, -4 }, { 2523, 10, -3 }, { -40421, 10, -4 }, { -31045, 10, -4 }, { -5148, 10, -4 }, { 699, 10, -3 }, { -5375, 10, -4 }, { 30107, 10, -4 }, { 19984, 10, -4 }, { 38245, 10, -4 }, { 26752, 10, -4 }, { 44984, 10, -4 }, { 34903, 10, -4 }, { 23037, 10, -4 }, { 18704, 10, -4 }, { 11544, 10, -4 }, { -1849, 10, -4 }, { 5824, 10, -4 }, { -11928, 10, -4 }, { -18378, 10, -4 }, { -15233, 10, -4 }, { 825, 10, -4 }, { -3411, 10, -4 }, { 1025, 10, -4 }, { 11655, 10, -4 }, { 11406, 10, -4 }, { -24987, 10, -4 }, { -28134, 10, -4 }, { -16989, 10, -4 }, { -31438, 10, -4 }, { -1752, 10, -4 }, { 19929, 10, -4 }, { 17269, 10, -4 }, { 6589, 10, -4 }, { -29889, 10, -4 }, { -22811, 10, -4 }, { -20531, 10, -4 }, { 3599, 10, -3 }, { 37176, 10, -4 }, { 14728, 10, -4 }, { 12349, 10, -4 }, { 31696, 10, -4 }, { 45916, 10, -4 }, { 19171, 10, -4 }, { 33317, 10, -4 }, { 52609, 10, -4 }, { 50173, 10, -4 }, { 4015, 10, -3 }, { 28139, 10, -4 }, { 14461, 10, -4 }, { 29865, 10, -4 }, { 12061, 10, -4 }, { 27451, 10, -4 }, { 16513, 10, -4 }, { -10271, 10, -4 }, { 18267, 10, -4 }, { -33107, 10, -4 }, { -16558, 10, -4 }, { -16506, 10, -4 }, { -10061, 10, -4 }, { 28072, 10, -4 }, { 4644, 10, -4 }, { -33176, 10, -4 }, { -22574, 10, -4 }, { -18358, 10, -4 }, { -24552, 10, -4 }, { -10008, 10, -4 }, { -21369, 10, -4 }, { -49002, 10, -4 }, { 43232, 10, -4 }, { 32356, 10, -4 }, { 41261, 10, -4 } }, z { { 3759, 10, -4 }, { 6142, 10, -4 }, { 28289, 10, -4 }, { -19821, 10, -4 }, { -1234, 10, -4 }, { 3868, 10, -4 }, { -17268, 10, -4 }, { 2818, 10, -4 }, { 2876, 10, -4 }, { 2127, 10, -4 }, { -8013, 10, -4 }, { -1975, 10, -4 }, { 1721, 10, -4 }, { -1434, 10, -3 }, { 3577, 10, -4 }, { -12455, 10, -4 }, { -8698, 10, -4 }, { -4301, 10, -4 }, { 8907, 10, -4 }, { 662, 10, -3 }, { 4708, 10, -4 }, { 3435, 10, -4 }, { 457, 10, -3 }, { 16323, 10, -4 }, { -7525, 10, -4 }, { -632, 10, -4 }, { -123, 10, -4 }, { -6302, 10, -4 }, { 2486, 10, -4 }, { 5978, 10, -4 }, { -7865, 10, -4 }, { 15981, 10, -4 }, { -1641, 10, -3 }, { 3888, 10, -4 }, { -11803, 10, -4 }, { 5966, 10, -4 }, { 544, 10, -4 }, { -8203, 10, -4 }, { -895, 10, -3 }, { 31957, 10, -4 }, { -23484, 10, -4 }, { 12862, 10, -4 }, { 6362, 10, -4 }, { 10995, 10, -4 }, { -6121, 10, -4 }, { -23139, 10, -4 }, { -1643, 10, -3 }, { 5578, 10, -4 }, { 12358, 10, -4 }, { -4607, 10, -4 }, { -21678, 10, -4 }, { -6769, 10, -4 }, { -1715, 10, -3 }, { -11007, 10, -4 }, { -9423, 10, -4 }, { 14477, 10, -4 }, { 15337, 10, -4 }, { 286, 10, -3 }, { -1675, 10, -3 }, { 12691, 10, -4 }, { 25191, 10, -4 }, { -20659, 10, -4 }, { -24741, 10, -4 }, { -18582, 10, -4 }, { 12802, 10, -4 }, { -12325, 10, -4 }, { 34133, 10, -4 }, { 2409, 10, -3 }, { 41008, 10, -4 }, { -32897, 10, -4 }, { -2499, 10, -3 }, { -15872, 10, -4 }, { -12687, 10, -4 }, { 8575, 10, -4 }, { 22671, 10, -4 }, { 144, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0097521500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 111625, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71199, 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 { "10190206 1 18261943112628735045", "10677351 14 18272096011410393652", "10835480 77 18413390912984558728", "11991303 11 18262239911901071303", "12373685 5 18334565820693212498", "13150687 139 18193276296365613861", "13540713 4 18129369561859797369", "13560911 23 17968373571815346240", "14118638 360 18412545431566240502", "14340393 91 18129649911981668253", "15064986 266 18411420601343508223", "15131766 46 14420996112976557535", "15347591 1 18410572856055762850", "1577012 14 18187078460767541704", "19301676 85 18052826840753893055", "19315958 150 18339365166956919573", "23191077 185 18117548527723765193", "23576562 1 18335417998251038133", "24771293 8 18187081802358216772", "4073 2 18410014334186554994", "4403749 210 18342455993369314236", "44880568 143 18334862761873815460", "4625314 4 18412547579408240564", "4874694 18 18341890754340859332", "5080951 261 14996575052612129369", "5265222 85 18337671919967613501", "57527295 17 18337938061689915011", "6086070 43 17561075912743156825", "6691757 9 16153422887345249320", "6698420 124 18126297346299604393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 8199, 10, -1 }, { 2865, 10, -2 }, { 591, 10, -2 }, { 183, 10, -2 }, { 367, 10, -1 }, { 11, 10, -2 }, { -54, 10, -2 }, { -2225, 10, -2 }, { 622, 10, -2 }, { -1091, 10, -2 }, { 9, 10, -1 }, { -162, 10, -2 }, { 147, 10, -2 }, { 478, 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 { 1747359, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 16, 7, 20, 25, 9, 15, 5, 11, 18, 21, 26, 10, 13, 22, 23, 4, 12, 6, 19, 24, 2, 17, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.08", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 0.08", "25 -0.15", "26 -0.24", "27 0.71", "28 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.32", "34 0.18", "35 -0.15", "36 -0.15", "37 0.08", "38 -0.15", "39 0.66", "4 -0.36", "40 0.28", "41 0.28", "42 0.28", "5 -0.57", "58 0.37", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.65", "73 0.5", "8 -0.57", "9 -0.57" } }, { 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 { 132, 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 { "14", "1 10 donor", "1 11 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 39 anion", "5 11 26 28 29 30 rings", "5 2 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 24 25 31 32 34 rings", "6 28 29 35 36 37 38 rings" } } }, count { heavy-atom 42, 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 3 } } }