PC-Compounds ::= { { id { id cid 60193492 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 13, 50, 14, 29, 34, 7, 10, 14, 9, 12, 42, 7, 8, 9, 35, 11, 36, 10, 37, 38, 13, 39, 40, 41, 12, 15, 16, 43, 44, 17, 18, 45, 19, 46, 20, 47, 48, 19, 21, 49, 22, 23, 26, 24, 51, 25, 52, 27, 53, 27, 54, 28, 55, 29, 30, 31, 32, 56, 33, 57, 33, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, triple, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 11, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 6, below 39, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -43169, 10, -4 }, { -16361, 10, -4 }, { 56318, 10, -4 }, { -28558, 10, -4 }, { -28869, 10, -4 }, { -40921, 10, -4 }, { -2807, 10, -3 }, { -41711, 10, -4 }, { -41087, 10, -4 }, { -37044, 10, -4 }, { -15553, 10, -4 }, { -16599, 10, -4 }, { -43021, 10, -4 }, { -23507, 10, -4 }, { -278, 10, -3 }, { -4896, 10, -4 }, { -27377, 10, -4 }, { 8729, 10, -4 }, { 7673, 10, -4 }, { -2103, 10, -3 }, { 21597, 10, -4 }, { -27674, 10, -4 }, { -8468, 10, -4 }, { -21756, 10, -4 }, { -255, 10, -3 }, { 32415, 10, -4 }, { -9195, 10, -4 }, { 45296, 10, -4 }, { 56887, 10, -4 }, { 46173, 10, -4 }, { 69356, 10, -4 }, { 58642, 10, -4 }, { 70234, 10, -4 }, { 56875, 10, -4 }, { -49553, 10, -4 }, { -28453, 10, -4 }, { -51807, 10, -4 }, { -34982, 10, -4 }, { -49396, 10, -4 }, { -45566, 10, -4 }, { -31389, 10, -4 }, { 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-4 }, { 18905, 10, -4 }, { 11193, 10, -4 }, { -29161, 10, -4 }, { -11128, 10, -4 }, { -6083, 10, -4 }, { -1383, 10, -3 }, { -18906, 10, -4 }, { -35606, 10, -4 }, { 8692, 10, -4 }, { 414, 10, -3 }, { -47345, 10, -4 }, { -29478, 10, -4 }, { -29397, 10, -4 }, { -696, 10, -4 }, { -48858, 10, -4 }, { 2889, 10, -3 }, { 26235, 10, -4 }, { -38299, 10, -4 }, { -49166, 10, -4 }, { 44787, 10, -4 }, { 38323, 10, -4 }, { 6528, 10, -3 }, { 5884, 10, -3 }, { 72356, 10, -4 }, { 18857, 10, -4 }, { -8668, 10, -4 }, { 29744, 10, -4 }, { 16027, 10, -4 }, { -39915, 10, -4 }, { -27267, 10, -4 }, { -25907, 10, -4 } }, z { { 18611, 10, -4 }, { 9205, 10, -4 }, { 2211, 10, -4 }, { -5109, 10, -4 }, { -2783, 10, -4 }, { -139, 10, -3 }, { 3014, 10, -4 }, { -16379, 10, -4 }, { 1697, 10, -4 }, { -16895, 10, -4 }, { 563, 10, -4 }, { -2136, 10, -4 }, { 16622, 10, -4 }, { -735, 10, -4 }, { 135, 10, -3 }, { -4561, 10, -4 }, { -9023, 10, -4 }, { -931, 10, -4 }, { -3961, 10, -4 }, { -3598, 10, -4 }, { -164, 10, -4 }, { 603, 10, -3 }, { -8172, 10, -4 }, { 11083, 10, -4 }, { -312, 10, -3 }, { 483, 10, -4 }, { 6507, 10, -4 }, { 1254, 10, -4 }, { 2097, 10, -4 }, { 1157, 10, -4 }, { 2841, 10, -4 }, { 1903, 10, -4 }, { 2744, 10, -4 }, { -10414, 10, -4 }, { 3445, 10, -4 }, { 13663, 10, -4 }, { -20422, 10, -4 }, { -22313, 10, -4 }, { -3697, 10, -4 }, { -16166, 10, -4 }, { -25976, 10, -4 }, { -4243, 10, -4 }, { 2012, 10, -3 }, { 22649, 10, -4 }, { 3744, 10, -4 }, { -6859, 10, -4 }, { -8983, 10, -4 }, { -19422, 10, -4 }, { -5818, 10, -4 }, { 28123, 10, -4 }, { 9691, 10, -4 }, { -15653, 10, -4 }, { 18583, 10, -4 }, { -6676, 10, -4 }, { 10443, 10, -4 }, { 506, 10, -4 }, { 3507, 10, -4 }, { 1829, 10, -4 }, { 3326, 10, -4 }, { -8698, 10, -4 }, { -15286, 10, -4 }, { -16907, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967AD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1076127, 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 { 56056, 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 { "100830 39 18409725163208867372", "10439779 11 17834663904302391818", "10937287 8 17834673790805852205", "10951579 204 18339656564573973356", "11059845 2 17832393455925363522", "12293681 160 18118939461888676111", "12788726 201 18194945384759406767", "13974486 27 18125447664620320940", "14363568 33 17832710449643366161", "14394314 77 18412263948068290365", "14415360 78 17613711514445139340", "14790565 3 17618784660958313052", "14937079 2 18122067761448889247", "15320467 1 16754374913571571164", "15400415 2 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67213, 10, -2 }, { 1387, 10, -2 }, { 959, 10, -2 }, { 113, 10, -2 }, { 3155, 10, -2 }, { 1486, 10, -2 }, { 3, 10, -2 }, { -55, 10, -1 }, { 72, 10, -2 }, { -1257, 10, -2 }, { 225, 10, -2 }, { -143, 10, -2 }, { -4, 10, -1 }, { 152, 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 { 146969, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3619, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 6, 10, 21, 8, 24, 27, 13, 30, 15, 11, 26, 19, 3, 16, 23, 20, 29, 22, 25, 9, 17, 14, 7, 5, 4, 12, 2, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.68", "10 0.3", "11 -0.14", "12 0.1", "13 0.28", "14 0.57", "15 -0.15", "16 -0.15", "17 0.2", "18 0.07", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.07", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.07", "27 -0.15", "28 0.07", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.66", "42 0.4", "45 0.15", "46 0.15", "49 0.15", "5 -0.87", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "7 0.44", "9 0.37" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "5 4 6 7 8 10 rings", "6 11 12 15 16 18 19 rings", "6 20 22 23 24 25 27 rings", "6 28 29 30 31 32 33 rings", "6 5 6 7 9 11 12 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }