PC-Compounds ::= { { id { id cid 60189630 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 11, 49, 19, 20, 10, 29, 32, 8, 9, 10, 16, 8, 9, 13, 33, 11, 34, 16, 35, 12, 36, 37, 14, 15, 38, 17, 18, 19, 39, 40, 20, 41, 42, 21, 43, 22, 44, 45, 46, 47, 48, 23, 50, 23, 51, 24, 25, 26, 27, 28, 29, 52, 30, 53, 31, 31, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, triple, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 11, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 16, bottom 7, below 35, 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 }, conformers { { x { { 34609, 10, -4 }, { 82306, 10, -4 }, { 57701, 10, -4 }, { -88119, 10, -4 }, { 38792, 10, -4 }, { 19519, 10, -4 }, { 20855, 10, -4 }, { 29244, 10, -4 }, { 29814, 10, -4 }, { 51626, 10, -4 }, { 23856, 10, -4 }, { 57999, 10, -4 }, { 5696, 10, -4 }, { 68126, 10, -4 }, { 64804, 10, -4 }, { 24105, 10, -4 }, { -1593, 10, -4 }, { -736, 10, -4 }, { 75976, 10, -4 }, { 7286, 10, -3 }, { -15312, 10, -4 }, { -14457, 10, -4 }, { -21746, 10, -4 }, { -358, 10, -2 }, { -47617, 10, -4 }, { -61688, 10, -4 }, { -68123, 10, -4 }, { -68972, 10, -4 }, { -81841, 10, -4 }, { -8269, 10, -3 }, { -89127, 10, -4 }, { -80068, 10, -4 }, { 22651, 10, -4 }, { 33265, 10, -4 }, { 34063, 10, -4 }, { 19073, 10, -4 }, { 16859, 10, -4 }, { 50507, 10, -4 }, { 63096, 10, -4 }, { 75254, 10, -4 }, { 71581, 10, -4 }, { 57489, 10, -4 }, { 2937, 10, -4 }, { 4552, 10, -4 }, { 69507, 10, -4 }, { 83807, 10, -4 }, { 78437, 10, -4 }, { 66328, 10, -4 }, { 30876, 10, -4 }, { -20892, 10, -4 }, { -19352, 10, -4 }, { -61989, 10, -4 }, { -64099, 10, -4 }, { -88364, 10, -4 }, { -99816, 10, -4 }, { -86684, 10, -4 }, { -72488, 10, -4 }, { -75719, 10, -4 } }, y { { -28188, 10, -4 }, { 21255, 10, -4 }, { -17811, 10, -4 }, { 22118, 10, -4 }, { -7412, 10, -4 }, { 16613, 10, -4 }, { -797, 10, -3 }, { -1813, 10, -3 }, { 3144, 10, -4 }, { -7586, 10, -4 }, { -22951, 10, -4 }, { 5921, 10, -4 }, { -7088, 10, -4 }, { 6132, 10, -4 }, { 9442, 10, -4 }, { 10614, 10, -4 }, { -18652, 10, -4 }, { 5282, 10, -4 }, { 19187, 10, -4 }, { 223, 10, -2 }, { -17844, 10, -4 }, { 6089, 10, -4 }, { -5473, 10, -4 }, { -4647, 10, -4 }, { -3952, 10, -4 }, { -3126, 10, -4 }, { 9244, 10, -4 }, { -14691, 10, -4 }, { 10048, 10, -4 }, { -13886, 10, -4 }, { -1517, 10, -4 }, { 33535, 10, -4 }, { -9165, 10, -4 }, { -26227, 10, -4 }, { 9517, 10, -4 }, { -15087, 10, -4 }, { -31231, 10, -4 }, { 13572, 10, -4 }, { 4741, 10, -4 }, { -2138, 10, -4 }, { 1289, 10, -4 }, { 1046, 10, -3 }, { -28494, 10, -4 }, { 14379, 10, -4 }, { 27739, 10, -4 }, { 1884, 10, -3 }, { 24192, 10, -4 }, { 3093, 10, -3 }, { -31261, 10, -4 }, { -26967, 10, -4 }, { 15788, 10, -4 }, { 17926, 10, -4 }, { -24405, 10, -4 }, { -22889, 10, -4 }, { -953, 10, -4 }, { 42259, 10, -4 }, { 35192, 10, -4 }, { 32949, 10, -4 } }, z { { -15736, 10, -4 }, { -1312, 10, -4 }, { -46, 10, -2 }, { -2842, 10, -4 }, { 3236, 10, -4 }, { -12323, 10, -4 }, { 13064, 10, -4 }, { 5223, 10, -4 }, { 746, 10, -3 }, { -1466, 10, -4 }, { -8048, 10, -4 }, { -2524, 10, -4 }, { 10447, 10, -4 }, { -13964, 10, -4 }, { 10699, 10, -4 }, { -3513, 10, -4 }, { 7664, 10, -4 }, { 10853, 10, -4 }, { -13939, 10, -4 }, { 9338, 10, -4 }, { 5289, 10, -4 }, { 8477, 10, -4 }, { 5696, 10, -4 }, { 3256, 10, -4 }, { 1206, 10, -4 }, { -1232, 10, -4 }, { -832, 10, -4 }, { -4019, 10, -4 }, { -3217, 10, -4 }, { -6403, 10, -4 }, { -6002, 10, -4 }, { 64, 10, -4 }, { 23886, 10, -4 }, { 11427, 10, -4 }, { 15289, 10, -4 }, { -13962, 10, -4 }, { -6819, 10, -4 }, { -4772, 10, -4 }, { -23603, 10, -4 }, { -12823, 10, -4 }, { 13562, 10, -4 }, { 18785, 10, -4 }, { 8103, 10, -4 }, { 13547, 10, -4 }, { -16223, 10, -4 }, { -21579, 10, -4 }, { 18565, 10, -4 }, { 7591, 10, -4 }, { -24173, 10, -4 }, { 3312, 10, -4 }, { 8947, 10, -4 }, { 1377, 10, -4 }, { -4368, 10, -4 }, { -8573, 10, -4 }, { -7871, 10, -4 }, { -37, 10, -4 }, { -7668, 10, -4 }, { 101, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966BBE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 907332, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50754, 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 { "10162869 55 14634870894788589115", "10533779 47 12324231725037873417", "11135609 187 18411418402067136195", "11181472 205 17631463271789317921", "11315181 36 18131070442682300347", "11408170 132 18340772542035372436", "11409948 41 16701475468513903334", "11456790 92 12901544654523290342", "11607047 141 17386839514031704818", "12082328 90 18411133637651631943", "12539765 74 18412267203189498343", "12592606 108 10663818585621323561", "12838862 33 18187352277152976780", "13383665 225 18261690181272217412", "13673619 4 11527956646901211146", "13947947 74 18272373083059175874", "14040221 8 18187653449788411742", "14117953 113 18335150821657532828", "150020 25 17988647427769153166", "15183329 4 18131349675327509723", "15247644 1 14907905977030708588", "1577012 14 18408599241668855075", "15840311 113 17821447976611081214", "16728433 281 17986676966238115801", 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62511, 10, -2 }, { 3019, 10, -2 }, { 271, 10, -2 }, { 119, 10, -2 }, { 3532, 10, -2 }, { 72, 10, -2 }, { 11, 10, -2 }, { 1852, 10, -2 }, { 795, 10, -2 }, { 21, 10, -2 }, { 46, 10, -2 }, { -166, 10, -2 }, { -4, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1345827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 34, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 9, 12, 6, 11, 14, 8, 20, 19, 10, 13, 16, 3, 17, 5, 1, 15, 7, 4, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.68", "10 0.57", "11 0.28", "12 0.06", "13 -0.11", "16 0.38", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.56", "20 0.28", "21 -0.15", "22 -0.15", "23 0.07", "24 -0.07", "25 -0.07", "26 0.07", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.36", "43 0.15", "44 0.15", "49 0.4", "5 -0.51", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.56", "7 0.11", "8 0.22", "9 0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "4 5 7 8 9 rings", "6 13 17 18 21 22 23 rings", "6 2 12 14 15 19 20 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 } } }