PC-Compounds ::= { { id { id cid 45109265 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 22, 10, 28, 15, 29, 12, 16, 7, 14, 35, 16, 36, 10, 12, 14, 11, 16, 18, 13, 19, 17, 15, 30, 31, 17, 32, 20, 33, 21, 34, 21, 37, 38, 23, 24, 25, 39, 26, 40, 27, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 14, rtop 31, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { 27196, 10, -4 }, { -28564, 10, -4 }, { -69711, 10, -4 }, { -29951, 10, -4 }, { 9129, 10, -4 }, { -7094, 10, -4 }, { 6643, 10, -4 }, { -27722, 10, -4 }, { 28713, 10, -4 }, { -35238, 10, -4 }, { 34719, 10, -4 }, { -35285, 10, -4 }, { -48632, 10, -4 }, { -14384, 10, -4 }, { -56061, 10, -4 }, { 13936, 10, -4 }, { -50109, 10, -4 }, { 3659, 10, -3 }, { 48603, 10, -4 }, { 50475, 10, -4 }, { 56482, 10, -4 }, { 29371, 10, -4 }, { 30589, 10, -4 }, { 30347, 10, -4 }, { 32781, 10, -4 }, { 32538, 10, -4 }, { 33756, 10, -4 }, { -25283, 10, -4 }, { -73837, 10, -4 }, { -54171, 10, -4 }, { -8206, 10, -4 }, { -55803, 10, -4 }, { 321, 10, -2 }, { 53448, 10, -4 }, { -11486, 10, -4 }, { 10471, 10, -4 }, { 5661, 10, -3 }, { 67292, 10, -4 }, { 29689, 10, -4 }, { 29407, 10, -4 }, { 33686, 10, -4 }, { 33295, 10, -4 }, { 35453, 10, -4 }, { -19818, 10, -4 }, { -34285, 10, -4 }, { -18797, 10, -4 }, { -69439, 10, -4 }, { -71374, 10, -4 }, { -84714, 10, -4 } }, y { { 2249, 10, -4 }, { 23168, 10, -4 }, { 133, 10, -4 }, { -25365, 10, -4 }, { -25522, 10, -4 }, { -13787, 10, -4 }, { -13496, 10, -4 }, { -1353, 10, -4 }, { -18886, 10, -4 }, { 11056, 10, -4 }, { -7965, 10, -4 }, { -14351, 10, -4 }, { 1098, 10, -3 }, { -2451, 10, -4 }, { -1393, 10, -4 }, { -19701, 10, -4 }, { -1337, 10, -3 }, { -29227, 10, -4 }, { -7384, 10, -4 }, { -28647, 10, -4 }, { -17724, 10, -4 }, { 14919, 10, -4 }, { 16755, 10, -4 }, { 25852, 10, -4 }, { 29525, 10, -4 }, { 38621, 10, -4 }, { 40458, 10, -4 }, { 26798, 10, -4 }, { 106, 10, -4 }, { 2029, 10, -3 }, { 6488, 10, -4 }, { -22596, 10, -4 }, { -37845, 10, -4 }, { 997, 10, -4 }, { -22899, 10, -4 }, { -8925, 10, -4 }, { -36705, 10, -4 }, { -17285, 10, -4 }, { 8449, 10, -4 }, { 24477, 10, -4 }, { 30963, 10, -4 }, { 47135, 10, -4 }, { 50402, 10, -4 }, { 36273, 10, -4 }, { 28345, 10, -4 }, { 19376, 10, -4 }, { 8462, 10, -4 }, { -9381, 10, -4 }, { 1279, 10, -4 } }, z { { 9349, 10, -4 }, { 231, 10, -3 }, { 739, 10, -4 }, { 4493, 10, -4 }, { -12991, 10, -4 }, { 5754, 10, -4 }, { 6653, 10, -4 }, { 3595, 10, -4 }, { -1895, 10, -4 }, { 2544, 10, -4 }, { 4365, 10, -4 }, { 3663, 10, -4 }, { 1658, 10, -4 }, { 4758, 10, -4 }, { 1715, 10, -4 }, { -3299, 10, -4 }, { 264, 10, -3 }, { -6952, 10, -4 }, { 5568, 10, -4 }, { -5749, 10, -4 }, { 511, 10, -4 }, { 422, 10, -3 }, { -9554, 10, -4 }, { 12827, 10, -4 }, { -14722, 10, -4 }, { 766, 10, -3 }, { -6114, 10, -4 }, { -10946, 10, -4 }, { -12799, 10, -4 }, { 881, 10, -4 }, { 4907, 10, -4 }, { 2678, 10, -4 }, { -1182, 10, -3 }, { 10509, 10, -4 }, { 5891, 10, -4 }, { 14857, 10, -4 }, { -9672, 10, -4 }, { 1471, 10, -4 }, { -16499, 10, -4 }, { 23563, 10, -4 }, { -25449, 10, -4 }, { 1436, 10, -3 }, { -10138, 10, -4 }, { -10617, 10, -4 }, { -17, 10, -1 }, { -15728, 10, -4 }, { -18357, 10, -4 }, { -17697, 10, -4 }, { -13038, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B0501100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1072211, 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 { 52272, 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 { "10483366 6 18263100932796565996", "10763959 59 18410010996543324167", "10937287 8 17761779859635796092", "11578080 2 14132773382605025870", "11582403 64 15909648107805775400", "12107698 1 18337950099870938859", "12166972 35 18200876180106623594", "12645989 146 18269275668594346774", "12788726 201 12757419540962967559", "13402501 40 18338234851738689867", "13533116 47 18411982477138432421", "13560911 43 18333729096286086168", "13878862 14 18263626485408931053", "14170010 4 18342173363173177106", "14251764 38 18409453583056234457", "14466204 15 18262794048160121274", "15400415 2 17618504728540916145", "15849732 13 18060138726755034286", "15961568 22 18040999608526574357", "18681886 176 18271802398339685306", "19053607 189 18119806060839379240", "21133410 127 17969215810075090028", "21315763 129 18411418367527653051", "21315764 268 18335134268046360975", "21709351 56 18341045242130263799", "21792934 111 18336271159528998705", "21859007 373 17532354414816748509", "221357 26 18410854317724967922", "23559900 14 18412540986079813171", "249057 25 17846222138005616993", "249057 3 18412826871803677494", "3004659 81 18409726253175655601", "350125 39 18410013251765216444", "46194498 28 18335422361414674340", "508706 21 18042959883382487389", "53794403 172 18334862756940362732", "6086070 43 18043230367437413527", "67856867 119 18411982494001536975" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5575, 10, -1 }, { 1557, 10, -2 }, { 464, 10, -2 }, { 109, 10, -2 }, { 2199, 10, -2 }, { 326, 10, -2 }, { 2, 10, -1 }, { -249, 10, -2 }, { 17, 10, -1 }, { -751, 10, -2 }, { 82, 10, -2 }, { -35, 10, -2 }, { 43, 10, -2 }, { 83, 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 { 1205087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3023, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 53, 46, 4, 14, 17, 28, 37, 49, 41, 20, 26, 34, 45, 52, 11, 40, 43, 9, 50, 36, 13, 22, 47, 35, 15, 39, 29, 58, 42, 30, 18, 32, 7, 10, 24, 48, 2, 8, 31, 5, 44, 38, 57, 16, 54, 3, 21, 51, 12, 23, 6, 56, 33, 25, 27, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.17", "10 0.08", "11 0.08", "12 0.54", "13 -0.15", "14 -0.05", "15 0.08", "16 0.54", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.52", "7 -0.41", "8 0.01", "9 0.09" } }, { 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 { 8, 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 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 22 23 24 25 26 27 rings", "6 8 10 12 13 15 17 rings", "6 9 11 18 19 20 21 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }