PC-Compounds ::= { { id { id cid 56848781 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 39, 6, 40, 17, 54, 17, 6, 7, 25, 9, 26, 8, 27, 28, 29, 30, 31, 14, 32, 11, 12, 33, 34, 13, 35, 36, 17, 37, 38, 15, 41, 18, 42, 16, 43, 19, 44, 45, 22, 46, 21, 47, 21, 23, 48, 49, 50, 24, 51, 24, 52, 53 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 9, below 26, parity clockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 32, right 14, rtop 42, rbottom 18, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 41, right 15, rtop 16, rbottom 43, parity same, type planar }, planar { left 18, ltop 14, lbottom 46, right 22, rtop 51, rbottom 24, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 47, right 21, rtop 20, rbottom 50, parity same, type planar }, planar { left 23, ltop 20, lbottom 52, right 24, rtop 22, rbottom 53, parity same, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -56581, 10, -4 }, { -48774, 10, -4 }, { 1912, 10, -4 }, { 18626, 10, -4 }, { -59493, 10, -4 }, { -46381, 10, -4 }, { -69609, 10, -4 }, { -82541, 10, -4 }, { -36322, 10, -4 }, { 38074, 10, -4 }, { 38208, 10, -4 }, { 24046, 10, -4 }, { 51986, 10, -4 }, { -24149, 10, -4 }, { 57983, 10, -4 }, { 51666, 10, -4 }, { 14978, 10, -4 }, { -1429, 10, -3 }, { 505, 10, -2 }, { 25033, 10, -4 }, { 38844, 10, -4 }, { -1968, 10, -4 }, { 20212, 10, -4 }, { 804, 10, -3 }, { -63972, 10, -4 }, { -42174, 10, -4 }, { -65244, 10, -4 }, { -71982, 10, -4 }, { -8706, 10, -3 }, { -80863, 10, -4 }, { -89748, 10, -4 }, { -3924, 10, -3 }, { 44043, 10, -4 }, { 42947, 10, -4 }, { 31685, 10, -4 }, { 33679, 10, -4 }, { 24745, 10, -4 }, { 19367, 10, -4 }, { -64287, 10, -4 }, { -53445, 10, -4 }, { 57397, 10, -4 }, { -2127, 10, -3 }, { 6808, 10, -3 }, { 58452, 10, -4 }, { 42308, 10, -4 }, { -17347, 10, -4 }, { 59685, 10, -4 }, { 1824, 10, -3 }, { 2447, 10, -3 }, { 39304, 10, -4 }, { 815, 10, -4 }, { 26953, 10, -4 }, { 5398, 10, -4 }, { -4028, 10, -4 } }, y { { 14469, 10, -4 }, { -18493, 10, -4 }, { -24034, 10, -4 }, { -11047, 10, -4 }, { 1866, 10, -4 }, { -602, 10, -3 }, { -5717, 10, -4 }, { 2071, 10, -4 }, { 1579, 10, -4 }, { -27612, 10, -4 }, { -175, 10, -2 }, { -32314, 10, -4 }, { -13113, 10, -4 }, { 4854, 10, -4 }, { -2143, 10, -4 }, { 7098, 10, -4 }, { -21216, 10, -4 }, { 1198, 10, -3 }, { 21032, 10, -4 }, { 22572, 10, -4 }, { 27549, 10, -4 }, { 1555, 10, -3 }, { 25927, 10, -4 }, { 22662, 10, -4 }, { 3756, 10, -4 }, { -8242, 10, -4 }, { -7712, 10, -4 }, { -15389, 10, -4 }, { 4791, 10, -4 }, { 11211, 10, -4 }, { -4044, 10, -4 }, { 4287, 10, -4 }, { -36389, 10, -4 }, { -23147, 10, -4 }, { -9008, 10, -4 }, { -22252, 10, -4 }, { -39764, 10, -4 }, { -37097, 10, -4 }, { 20243, 10, -4 }, { -1671, 10, -3 }, { -19368, 10, -4 }, { 2063, 10, -4 }, { 148, 10, -4 }, { 7604, 10, -4 }, { 3383, 10, -4 }, { 14636, 10, -4 }, { 26146, 10, -4 }, { 2709, 10, -3 }, { 11774, 10, -4 }, { 37717, 10, -4 }, { 12754, 10, -4 }, { 31266, 10, -4 }, { 25483, 10, -4 }, { -16977, 10, -4 } }, z { { -8523, 10, -4 }, { 573, 10, -3 }, { 6488, 10, -4 }, { 1465, 10, -3 }, { -2481, 10, -4 }, { -746, 10, -4 }, { -11195, 10, -4 }, { -13257, 10, -4 }, { 7481, 10, -4 }, { 85, 10, -4 }, { -11459, 10, -4 }, { 4057, 10, -4 }, { -15432, 10, -4 }, { 2892, 10, -4 }, { -10579, 10, -4 }, { -584, 10, -4 }, { 8917, 10, -4 }, { 10721, 10, -4 }, { -6064, 10, -4 }, { -4071, 10, -4 }, { -7489, 10, -4 }, { 6736, 10, -4 }, { 9755, 10, -4 }, { 14369, 10, -4 }, { 7362, 10, -4 }, { -10629, 10, -4 }, { -21057, 10, -4 }, { -6623, 10, -4 }, { -3666, 10, -4 }, { -19034, 10, -4 }, { -18783, 10, -4 }, { 17605, 10, -4 }, { -2697, 10, -4 }, { 8848, 10, -4 }, { -9348, 10, -4 }, { -20267, 10, -4 }, { 12056, 10, -4 }, { -4629, 10, -4 }, { -7198, 10, -4 }, { 14073, 10, -4 }, { -2248, 10, -3 }, { -7213, 10, -4 }, { -13905, 10, -4 }, { 804, 10, -3 }, { 3601, 10, -4 }, { 20835, 10, -4 }, { -8851, 10, -4 }, { -11426, 10, -4 }, { -5693, 10, -4 }, { -11363, 10, -4 }, { -3409, 10, -4 }, { 16412, 10, -4 }, { 24529, 10, -4 }, { 982, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0363718D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 261465, 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 { 45731, 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 { "10448021 39 18341611460701347398", "10693767 8 18130785655041138246", "11204353 107 18337115682363417267", "11973864 48 18041001804789970963", "12661589 4 16270502244557198159", "12838862 33 18410288156191453232", "12838863 1 18338230463364152370", "13533116 47 18131637802750080328", "14681490 219 18412265008439954817", "14931854 50 18338537269862088436", "15119646 104 18202009811065680225", "15183329 4 18260265244167078825", "17492 54 18115041740212448266", "19026451 147 18264483993321487106", "20028762 73 18201164252739241462", "21279426 13 18337962293140719402", "21304303 94 18413107294781627122", "21315764 119 18333450967463523021", "23559900 14 18335136527531565441", "25147074 1 18059303067747678273", "27425 322 16662054857873974780", "437795 51 18336267920395728407", "484989 97 18192450747469101266", "5283384 97 18343304755958095380", "5951187 136 14346089611349527158", "59682541 52 18409438177530692301", "59755656 215 18334011696443909885", "6669772 16 17843675806351734512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1866, 10, -2 }, { 369, 10, -2 }, { 138, 10, -2 }, { 348, 10, -1 }, { 75, 10, -2 }, { -6, 10, -2 }, { 137, 10, -2 }, { -1116, 10, -2 }, { -588, 10, -2 }, { 65, 10, -2 }, { -7, 10, -2 }, { -2, 10, -2 }, { 7, 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 { 901151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2849, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 83, 23, 3, 45, 36, 47, 69, 20, 53, 61, 51, 37, 42, 50, 57, 58, 29, 82, 39, 71, 26, 46, 21, 54, 48, 10, 16, 81, 40, 12, 70, 7, 44, 34, 24, 32, 78, 11, 18, 31, 35, 9, 22, 41, 59, 77, 13, 73, 28, 19, 2, 60, 25, 68, 4, 63, 33, 56, 66, 30, 79, 49, 6, 8, 14, 75, 38, 17, 55, 67, 15, 43, 72, 74, 62, 80, 76, 5, 65, 52, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "11 0.14", "12 0.06", "13 -0.29", "14 -0.15", "15 -0.29", "16 0.28", "17 0.66", "18 -0.15", "19 -0.29", "2 -0.68", "20 0.28", "21 -0.29", "22 -0.15", "23 -0.29", "24 -0.15", "3 -0.65", "32 0.15", "39 0.4", "4 -0.57", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 0.42", "9 -0.29" } }, { 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 { 13, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "3 3 4 17 anion", "4 10 11 12 13 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }