PC-Compounds ::= { { id { id cid 68962168 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102 }, element { o, o, o, o, 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, 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, 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46 }, aid2 { 27, 41, 25, 40, 91, 40, 41, 42, 94, 43, 96, 44, 98, 45, 101, 46, 102, 13, 14, 16, 26, 13, 15, 23, 29, 25, 47, 19, 22, 30, 17, 18, 48, 18, 49, 50, 27, 35, 36, 51, 52, 20, 31, 21, 32, 53, 24, 33, 38, 24, 54, 55, 28, 56, 57, 58, 59, 31, 60, 61, 62, 28, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 34, 73, 74, 37, 75, 76, 37, 39, 40, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 42, 43, 92, 44, 93, 45, 95, 46, 97, 99, 100 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 16, bottom 14, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 13, top 23, bottom 15, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 12, bottom 25, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 19, bottom 22, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 17, bottom 18, below 48, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 32, bottom 21, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 20, top 24, bottom 33, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 1, top 28, bottom 17, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 32, top 37, bottom 39, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 6, top 41, bottom 43, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 7, top 44, bottom 42, below 93, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 8, top 43, bottom 45, below 95, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 9, top 44, bottom 46, below 97, parity clockwise, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102 }, conformers { { x { { 38285, 10, -4 }, { -16157, 10, -4 }, { -68168, 10, -4 }, { -83802, 10, -4 }, { 28332, 10, -4 }, { 52193, 10, -4 }, { 52233, 10, -4 }, { 80827, 10, -4 }, { 95919, 10, -4 }, { 9339, 10, -3 }, { -19605, 10, -4 }, { 3107, 10, -4 }, { -9437, 10, -4 }, { -27863, 10, -4 }, { 11161, 10, -4 }, { -11824, 10, -4 }, { 25736, 10, -4 }, { 2843, 10, -4 }, { -33383, 10, -4 }, { -45378, 10, -4 }, { -57687, 10, -4 }, { -39794, 10, -4 }, { 12246, 10, -4 }, { -53617, 10, -4 }, { -17788, 10, -4 }, { -2974, 10, -3 }, { 25418, 10, -4 }, { 20321, 10, -4 }, { -916, 10, -4 }, { -18743, 10, -4 }, { -28689, 10, -4 }, { -49, 10, -1 }, { -68429, 10, -4 }, { 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-24766, 10, -4 }, { 14222, 10, -4 }, { -10739, 10, -4 }, { 21155, 10, -4 }, { -6518, 10, -4 }, { -17839, 10, -4 }, { 14815, 10, -4 }, { -18274, 10, -4 }, { 828, 10, -3 }, { -1718, 10, -4 }, { 11506, 10, -4 }, { 19046, 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 "041C477800000001" }, { 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 { 1976245, 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 { 106782, 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 { "10190108 129 16587738721392724848", 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release "2019.06.18" }, value fval { 1873498, 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 { 4901, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 7, 11, 13, 6, 10, 8, 9, 12, 3, 4, 2 } } } } }, 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 { "32", "1 -0.43", "10 -0.68", "101 0.4", "102 0.4", "13 0.06", "14 0.14", "19 -0.28", "2 -0.57", "20 0.14", "25 0.49", "27 0.28", "3 -0.65", "31 -0.14", "34 0.06", "4 -0.57", "40 0.66", "41 0.66", "42 0.34", "43 0.28", "44 0.28", "45 0.28", "46 0.28", "5 -0.57", "6 -0.68", "7 -0.68", "72 0.15", "8 -0.68", "9 -0.68", "91 0.5", "94 0.4", "96 0.4", "98 0.4" } }, { 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 { 104, 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 { "21", "1 10 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "3 17 35 36 hydrophobe", "3 3 4 40 anion", "6 11 12 13 15 16 18 rings", "6 11 13 14 19 25 31 rings", "6 12 15 17 23 27 28 rings", "6 14 19 20 21 22 24 rings", "6 20 21 32 33 34 37 rings" } } }, count { heavy-atom 46, atom-chiral 13, atom-chiral-def 12, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }