PC-Compounds ::= { { id { id cid 46255296 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 4, 5, 17, 18, 14, 15, 21, 22, 19, 29, 30, 11, 12, 13, 16, 19, 45, 20, 22, 14, 31, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 41, 42, 19, 43, 44, 20, 46, 47, 21, 23, 24, 48, 49, 50, 25, 26, 27, 51, 28, 52, 29, 53, 29, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, single, single, double, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 3015, 10, -4 }, { 94056, 10, -4 }, { -39619, 10, -4 }, { 4943, 10, -4 }, { -1674, 10, -4 }, { 28006, 10, -4 }, { -85795, 10, -4 }, { 74053, 10, -4 }, { 40973, 10, -4 }, { -2951, 10, -3 }, { 71445, 10, -4 }, { 84179, 10, -4 }, { 6173, 10, -3 }, { 84463, 10, -4 }, { 96895, 10, -4 }, { 53201, 10, -4 }, { 18004, 10, -4 }, { -8379, 10, -4 }, { 29243, 10, -4 }, { -21599, 10, -4 }, { -27699, 10, -4 }, { -3997, 10, -3 }, { -24257, 10, -4 }, { -51747, 10, -4 }, { -53151, 10, -4 }, { -61784, 10, -4 }, { -64587, 10, -4 }, { -73221, 10, -4 }, { -74622, 10, -4 }, { -86594, 10, -4 }, { 67143, 10, -4 }, { 64445, 10, -4 }, { 8038, 10, -3 }, { 86626, 10, -4 }, { 64101, 10, -4 }, { 56106, 10, -4 }, { 82643, 10, -4 }, { 8865, 10, -3 }, { 101512, 10, -4 }, { 104224, 10, -4 }, { 58528, 10, -4 }, { 50549, 10, -4 }, { 20808, 10, -4 }, { 16109, 10, -4 }, { 41018, 10, -4 }, { -4379, 10, -4 }, { -9213, 10, -4 }, { -13518, 10, -4 }, { -29521, 10, -4 }, { -26975, 10, -4 }, { -45453, 10, -4 }, { -61069, 10, -4 }, { -65033, 10, -4 }, { -81011, 10, -4 }, { -78668, 10, -4 }, { -8677, 10, -3 }, { -96123, 10, -4 } }, y { { 7922, 10, -4 }, { -16133, 10, -4 }, { 193, 10, -2 }, { 10743, 10, -4 }, { -5154, 10, -4 }, { -6768, 10, -4 }, { -23169, 10, -4 }, { -372, 10, -3 }, { 5233, 10, -4 }, { 7119, 10, -4 }, { -16256, 10, -4 }, { 4181, 10, -4 }, { 3952, 10, -4 }, { -24026, 10, -4 }, { -4069, 10, -4 }, { -2116, 10, -4 }, { 11537, 10, -4 }, { 20029, 10, -4 }, { 2277, 10, -4 }, { 17785, 10, -4 }, { 25208, 10, -4 }, { 8543, 10, -4 }, { 37357, 10, -4 }, { 381, 10, -4 }, { -10904, 10, -4 }, { 3747, 10, -4 }, { -18824, 10, -4 }, { -4173, 10, -4 }, { -15459, 10, -4 }, { -34544, 10, -4 }, { -14149, 10, -4 }, { -22673, 10, -4 }, { 7203, 10, -4 }, { 13257, 10, -4 }, { 14254, 10, -4 }, { 473, 10, -3 }, { -33073, 10, -4 }, { -27137, 10, -4 }, { -6498, 10, -4 }, { 1582, 10, -4 }, { -1847, 10, -4 }, { -12526, 10, -4 }, { 21845, 10, -4 }, { 10575, 10, -4 }, { 12988, 10, -4 }, { 29971, 10, -4 }, { 18626, 10, -4 }, { 37762, 10, -4 }, { 37749, 10, -4 }, { 46261, 10, -4 }, { -13712, 10, -4 }, { 12457, 10, -4 }, { -27442, 10, -4 }, { -1503, 10, -4 }, { -41785, 10, -4 }, { -31621, 10, -4 }, { -39512, 10, -4 } }, z { { 4447, 10, -4 }, { -1463, 10, -3 }, { -8611, 10, -4 }, { -9693, 10, -4 }, { 8765, 10, -4 }, { 778, 10, -4 }, { -43, 10, -2 }, { 1369, 10, -4 }, { 15868, 10, -4 }, { 7543, 10, -4 }, { -584, 10, -3 }, { -5773, 10, -4 }, { 3062, 10, -4 }, { -7587, 10, -4 }, { -7534, 10, -4 }, { 14105, 10, -4 }, { 12935, 10, -4 }, { 10791, 10, -4 }, { 8988, 10, -4 }, { 4119, 10, -4 }, { -5686, 10, -4 }, { -279, 10, -4 }, { -13148, 10, -4 }, { -1321, 10, -4 }, { 6757, 10, -4 }, { -10405, 10, -4 }, { 5749, 10, -4 }, { -11413, 10, -4 }, { -3336, 10, -4 }, { 4278, 10, -4 }, { -1572, 10, -3 }, { -408, 10, -4 }, { -1562, 10, -3 }, { -136, 10, -4 }, { 605, 10, -3 }, { -6337, 10, -4 }, { -13477, 10, -4 }, { 2062, 10, -4 }, { 2115, 10, -4 }, { -1338, 10, -3 }, { 23678, 10, -4 }, { 12045, 10, -4 }, { 10573, 10, -4 }, { 23667, 10, -4 }, { 22431, 10, -4 }, { 8636, 10, -4 }, { 21601, 10, -4 }, { -15216, 10, -4 }, { -22736, 10, -4 }, { -7398, 10, -4 }, { 13906, 10, -4 }, { -1687, 10, -3 }, { 1232, 10, -3 }, { -18503, 10, -4 }, { 2107, 10, -4 }, { 14832, 10, -4 }, { 2179, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C1CCC000000001" }, { 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 { 516619, 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 { 50766, 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 { "10076449 9 18059858376711309728", "10258705 36 18272939301932167838", "10280341 67 10231493895405028027", "11135926 11 12967128276863392356", "11315181 36 16226054370602853449", "11411753 29 17846491526665587864", "11497681 19 18410854343742879950", "11578821 258 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3283, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 70, 31, 117, 14, 80, 88, 96, 59, 63, 43, 46, 91, 49, 94, 100, 120, 85, 16, 79, 73, 23, 65, 53, 107, 36, 45, 106, 61, 38, 119, 57, 69, 34, 72, 17, 39, 89, 101, 13, 114, 37, 27, 18, 51, 102, 112, 90, 52, 50, 58, 108, 35, 103, 92, 95, 30, 93, 19, 24, 110, 4, 68, 42, 113, 105, 67, 21, 33, 75, 60, 32, 84, 15, 12, 64, 10, 26, 81, 76, 29, 6, 44, 25, 77, 40, 111, 74, 22, 97, 109, 99, 9, 47, 115, 71, 55, 8, 3, 118, 11, 98, 82, 62, 48, 5, 41, 54, 86, 87, 66, 56, 83, 28, 104, 78, 2, 7, 116 } } } } }, 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 { "35", "1 1.09", "10 -0.57", "11 0.27", "12 0.27", "13 0.27", "14 0.28", "15 0.28", "16 0.3", "17 0.17", "18 0.29", "19 0.57", "2 -0.56", "20 0.05", "21 -0.04", "22 0.43", "23 0.18", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.28", "30 0.28", "4 -0.65", "45 0.37", "5 -0.65", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.36", "8 -0.81", "9 -0.73" } }, { 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 { 112, 10, -1 } }, { 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "5 3 10 20 21 22 rings", "6 2 8 11 12 14 15 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 2 } } }