PC-Compounds ::= { { id { id cid 5095 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 15, 4, 7, 8, 11, 15, 35, 5, 20, 21, 6, 22, 23, 9, 14, 12, 24, 25, 13, 26, 27, 10, 11, 15, 28, 29, 16, 18, 30, 31, 19, 32, 33, 17, 34, 17, 36, 37, 38, 39, 40, 41, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -35619, 10, -4 }, { 26471, 10, -4 }, { -39976, 10, -4 }, { 12922, 10, -4 }, { 3149, 10, -4 }, { -10661, 10, -4 }, { 26776, 10, -4 }, { 35684, 10, -4 }, { -19838, 10, -4 }, { -18383, 10, -4 }, { -32714, 10, -4 }, { 40978, 10, -4 }, { 35854, 10, -4 }, { -14723, 10, -4 }, { -32225, 10, -4 }, { -36979, 10, -4 }, { -27768, 10, -4 }, { 4153, 10, -3 }, { 45523, 10, -4 }, { 935, 10, -3 }, { 12406, 10, -4 }, { 2505, 10, -4 }, { 6693, 10, -4 }, { 22957, 10, -4 }, { 20724, 10, -4 }, { 33072, 10, -4 }, { 46024, 10, -4 }, { -16436, 10, -4 }, { -10841, 10, -4 }, { 4484, 10, -3 }, { 47915, 10, -4 }, { 38649, 10, -4 }, { 26151, 10, -4 }, { -7808, 10, -4 }, { -49616, 10, -4 }, { -4703, 10, -3 }, { -30681, 10, -4 }, { 38132, 10, -4 }, { 35224, 10, -4 }, { 51785, 10, -4 }, { 42745, 10, -4 }, { 5575, 10, -3 }, { 4547, 10, -3 } }, y { { 27899, 10, -4 }, { -1268, 10, -4 }, { 6057, 10, -4 }, { -5733, 10, -4 }, { -2398, 10, -4 }, { -7145, 10, -4 }, { 13221, 10, -4 }, { -5084, 10, -4 }, { 853, 10, -4 }, { 14775, 10, -4 }, { -3778, 10, -4 }, { 17824, 10, -4 }, { -20255, 10, -4 }, { -1995, 10, -3 }, { 17526, 10, -4 }, { -16362, 10, -4 }, { -24517, 10, -4 }, { 32835, 10, -4 }, { -24501, 10, -4 }, { -1427, 10, -4 }, { -16605, 10, -4 }, { 8348, 10, -4 }, { -6872, 10, -4 }, { 1859, 10, -3 }, { 16163, 10, -4 }, { -216, 10, -4 }, { -2479, 10, -4 }, { 21945, 10, -4 }, { 15342, 10, -4 }, { 12596, 10, -4 }, { 16062, 10, -4 }, { -25144, 10, -4 }, { -24238, 10, -4 }, { -26581, 10, -4 }, { 4937, 10, -4 }, { -1985, 10, -3 }, { -34511, 10, -4 }, { 38353, 10, -4 }, { 35695, 10, -4 }, { 35958, 10, -4 }, { -20101, 10, -4 }, { -21401, 10, -4 }, { -35393, 10, -4 } }, z { { -1485, 10, -3 }, { 2962, 10, -4 }, { -732, 10, -3 }, { -92, 10, -4 }, { 11285, 10, -4 }, { 841, 10, -3 }, { 5008, 10, -4 }, { -7753, 10, -4 }, { 1884, 10, -4 }, { -3384, 10, -4 }, { -699, 10, -4 }, { 8199, 10, -4 }, { -9443, 10, -4 }, { 12301, 10, -4 }, { -9367, 10, -4 }, { 303, 10, -3 }, { 9632, 10, -4 }, { 10584, 10, -4 }, { -20387, 10, -4 }, { -9545, 10, -4 }, { -1116, 10, -4 }, { 13227, 10, -4 }, { 20671, 10, -4 }, { -3773, 10, -4 }, { 13628, 10, -4 }, { -17239, 10, -4 }, { -5365, 10, -4 }, { 4633, 10, -4 }, { -11273, 10, -4 }, { 17029, 10, -4 }, { -65, 10, -4 }, { -33, 10, -4 }, { -12523, 10, -4 }, { 1745, 10, -3 }, { -10227, 10, -4 }, { 959, 10, -4 }, { 12752, 10, -4 }, { 1759, 10, -4 }, { 19064, 10, -4 }, { 128, 10, -2 }, { -30019, 10, -4 }, { -18013, 10, -4 }, { -21489, 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 "000013E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 392629, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3561, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18116972542787194496", "10498660 4 18114169831396543349", "10608611 8 18408600387649766928", "10646746 165 18259978297443796000", "10730089 88 18265346014025606198", "11405975 8 18412546479121100938", "11759241 127 18122339344361108300", "12173636 292 18186791466446625471", "12788726 201 15215297666493604298", "12916754 54 18201729452458823539", "13544592 145 18337674101040632900", "13583140 156 18343305872813298390", "13911987 19 17700134597657966792", "14251757 17 18410855434659220640", "15961568 22 17752768202089315196", "18186145 218 18338800017926871793", "18915476 22 18131073774875295050", "20510252 161 18335416902806601705", "20645477 56 18334859428583035193", "20645477 70 17917715690920822054", "20681677 76 18413671322645284438", "20693207 138 18340505416602504574", "21065201 7 18186523211178947850", "21756936 100 15937279719115178534", "22182313 1 18409735100956101402", "22943178 12 18411984684656365178", "23526113 38 18273206512925738537", "23557571 272 18188495794941515888", "23559900 14 18341327804340082458", "23596394 208 18342186570308375606", "5161694 15 18338804407605312638", "5281201 14 18413114952565884468", "6049 1 18338251430602713426", "621550 34 18125445456146008138", "633830 44 18268131081722259285", "6913067 236 17982438601460709402", "7399639 24 18196657525747645882", "9709674 26 18410854386523585310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37518, 10, -2 }, { 987, 10, -2 }, { 339, 10, -2 }, { 144, 10, -2 }, { 496, 10, -2 }, { 107, 10, -2 }, { -34, 10, -2 }, { 107, 10, -2 }, { -242, 10, -2 }, { 223, 10, -2 }, { -46, 10, -2 }, { 44, 10, -2 }, { -22, 10, -2 }, { 461, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 770617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2198, 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, 41, 47, 17, 39, 46, 14, 38, 32, 34, 25, 37, 40, 15, 43, 10, 42, 7, 21, 31, 27, 35, 45, 26, 44, 22, 19, 2, 4, 6, 28, 36, 33, 18, 9, 30, 20, 23, 3, 12, 29, 24, 13, 16, 11, 5, 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 { "19", "1 -0.57", "10 0.2", "11 0.12", "14 -0.15", "15 0.57", "16 -0.15", "17 -0.15", "2 -0.81", "3 -0.55", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "4 0.27", "5 0.14", "6 -0.14", "7 0.27", "8 0.27", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 74, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 cation", "1 3 donor", "5 3 9 10 11 15 rings", "6 6 9 11 14 16 17 rings" } } }, count { heavy-atom 19, 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 } } }