PC-Compounds ::= { { id { id cid 629965 }, 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, c, c, c, c, 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, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 9, 11, 22, 15, 23, 16, 24, 17, 25, 12, 8, 11, 12, 14, 10, 13, 16, 17, 15, 13, 26, 18, 27, 18, 19, 20, 28, 21, 29, 21, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 4122, 10, -4 }, { -38235, 10, -4 }, { -51096, 10, -4 }, { 26599, 10, -4 }, { 25902, 10, -4 }, { -15246, 10, -4 }, { -16842, 10, -4 }, { -9591, 10, -4 }, { 11047, 10, -4 }, { 25732, 10, -4 }, { -30808, 10, -4 }, { -9531, 10, -4 }, { 5209, 10, -4 }, { -16284, 10, -4 }, { -37476, 10, -4 }, { 32937, 10, -4 }, { 32587, 10, -4 }, { -30232, 10, -4 }, { 46809, 10, -4 }, { 46458, 10, -4 }, { 53568, 10, -4 }, { -41637, 10, -4 }, { -57688, 10, -4 }, { 22281, 10, -4 }, { 21415, 10, -4 }, { 10878, 10, -4 }, { -10721, 10, -4 }, { -35398, 10, -4 }, { 52419, 10, -4 }, { 51798, 10, -4 }, { 64368, 10, -4 }, { -32944, 10, -4 }, { -49501, 10, -4 }, { -45447, 10, -4 }, { -54829, 10, -4 }, { -68474, 10, -4 }, { -55323, 10, -4 }, { 16654, 10, -4 }, { 15791, 10, -4 }, { 30924, 10, -4 }, { 14279, 10, -4 }, { 29894, 10, -4 }, { 16461, 10, -4 } }, y { { 4581, 10, -4 }, { -7933, 10, -4 }, { 4495, 10, -4 }, { -21301, 10, -4 }, { 20016, 10, -4 }, { -14119, 10, -4 }, { -1953, 10, -4 }, { 4276, 10, -4 }, { -1656, 10, -4 }, { -683, 10, -4 }, { -1948, 10, -4 }, { -8495, 10, -4 }, { -7916, 10, -4 }, { 10566, 10, -4 }, { 4347, 10, -4 }, { -10597, 10, -4 }, { 10162, 10, -4 }, { 10592, 10, -4 }, { -9677, 10, -4 }, { 1108, 10, -3 }, { 116, 10, -3 }, { -21639, 10, -4 }, { 1543, 10, -3 }, { -19919, 10, -4 }, { 3113, 10, -3 }, { -12645, 10, -4 }, { 1545, 10, -3 }, { 15498, 10, -4 }, { -17366, 10, -4 }, { 19489, 10, -4 }, { 1875, 10, -4 }, { -27558, 10, -4 }, { -22485, 10, -4 }, { -25609, 10, -4 }, { 24887, 10, -4 }, { 14068, 10, -4 }, { 15691, 10, -4 }, { -10667, 10, -4 }, { -28386, 10, -4 }, { -20139, 10, -4 }, { 36823, 10, -4 }, { 37613, 10, -4 }, { 27959, 10, -4 } }, z { { -7469, 10, -4 }, { 12384, 10, -4 }, { -837, 10, -3 }, { -10769, 10, -4 }, { 13829, 10, -4 }, { 23109, 10, -4 }, { 2914, 10, -4 }, { -7231, 10, -4 }, { 2798, 10, -4 }, { 1586, 10, -4 }, { 2643, 10, -4 }, { 13872, 10, -4 }, { 13139, 10, -4 }, { -1773, 10, -3 }, { -7874, 10, -4 }, { -5176, 10, -4 }, { 718, 10, -3 }, { -1804, 10, -3 }, { -6326, 10, -4 }, { 603, 10, -3 }, { -725, 10, -4 }, { 10423, 10, -4 }, { -2024, 10, -4 }, { -24283, 10, -4 }, { 611, 10, -3 }, { 2108, 10, -3 }, { -25685, 10, -4 }, { -26246, 10, -4 }, { -11568, 10, -4 }, { 10372, 10, -4 }, { -1618, 10, -4 }, { 7382, 10, -4 }, { 286, 10, -3 }, { 19871, 10, -4 }, { -6737, 10, -4 }, { -3182, 10, -4 }, { 8661, 10, -4 }, { -25816, 10, -4 }, { -26684, 10, -4 }, { -30995, 10, -4 }, { 12129, 10, -4 }, { 3688, 10, -4 }, { -3113, 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 "00099CCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1206994, 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 { 4572, 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 { "11595378 159 15502641685638612556", "12236239 1 16415476051833947524", "12293681 4 18339080389113370312", "12390115 104 17897723163872373317", "12403259 415 18335422421327984512", "12553582 1 14549015494430194067", "12788726 201 15051736352544851983", "13140716 1 17240773934146490101", "13402501 40 18333730234520841168", "13583140 156 17704074027528749451", "13911987 19 18270418160971762022", "14386348 63 18334579022800012606", "16752209 62 16805317833805745203", "17349148 13 15863786205498357971", "17980427 23 16805889601717707950", "18186145 218 18261666017537815497", "200 152 17561080298094526674", "20511986 3 16056586634691577976", "20600515 1 17385724750415884324", "20645477 70 18131347467223897566", "21033648 29 18336821000203100200", "21033650 10 17097509608887276182", "21267235 1 13901903449277902133", "221357 26 18341323401471583429", "22289505 5 18342451500702192940", "23402539 116 17530681030432285047", "23557571 272 18187089485473875459", "23559900 14 17895196571860828118", "3060560 45 17917709119989721620", "474 4 17703787067926352312", "70251023 43 17699577935610461382", "7495541 125 18335138726401541280", "8272917 22 17775002354125932700" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47927, 10, -2 }, { 1101, 10, -2 }, { 22, 10, -1 }, { 181, 10, -2 }, { 31, 10, -1 }, { 55, 10, -2 }, { 33, 10, -2 }, { 135, 10, -2 }, { 73, 10, -2 }, { -72, 10, -2 }, { -17, 10, -2 }, { 47, 10, -2 }, { -61, 10, -2 }, { 275, 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 { 1045431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2606, 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 "2010.05.05" }, value ivec { 1, 5, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.16", "10 0.03", "11 0.08", "12 0.47", "13 -0.14", "14 -0.15", "15 0.08", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.36", "5 -0.36", "6 -0.57", "7 0.09", "8 0.08", "9 0.05" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 1 7 8 9 12 13 rings", "6 10 16 17 19 20 21 rings", "6 7 8 11 14 15 18 rings" } } }, count { heavy-atom 25, 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 1 } } }