PC-Compounds ::= { { id { id cid 68356174 }, 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 }, element { cl, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 33 }, aid2 { 32, 14, 42, 15, 43, 19, 20, 51, 23, 52, 22, 30, 56, 31, 16, 28, 29, 31, 54, 55, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 26, 38, 19, 23, 24, 25, 27, 24, 25, 31, 30, 39, 40, 41, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53 }, order { single, single, single, single, single, double, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 13, top 26, bottom 21, below 38, 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 }, conformers { { x { { 72256, 10, -4 }, { -4535, 10, -4 }, { -17083, 10, -4 }, { -1808, 10, -4 }, { -27494, 10, -4 }, { 23366, 10, -4 }, { -4354, 10, -3 }, { 48932, 10, -4 }, { -58714, 10, -4 }, { -32848, 10, -4 }, { -42189, 10, -4 }, { -12774, 10, -4 }, { 9426, 10, -4 }, { -4952, 10, -4 }, { -149, 10, -2 }, { -26137, 10, -4 }, { 20472, 10, -4 }, { 10438, 10, -4 }, { -2083, 10, -4 }, { -26859, 10, -4 }, { 33974, 10, -4 }, { -35761, 10, -4 }, { 22311, 10, -4 }, { -36157, 10, -4 }, { 34773, 10, -4 }, { 18123, 10, -4 }, { 45628, 10, -4 }, { -23996, 10, -4 }, { -45243, 10, -4 }, { 4735, 10, -3 }, { -46889, 10, -4 }, { 58029, 10, -4 }, { 58882, 10, -4 }, { -6416, 10, -4 }, { 1185, 10, -3 }, { -10215, 10, -4 }, { -24283, 10, -4 }, { 2099, 10, -3 }, { 17169, 10, -4 }, { 913, 10, -3 }, { 26486, 10, -4 }, { -415, 10, -4 }, { -19736, 10, -4 }, { 44922, 10, -4 }, { -15741, 10, -4 }, { -1992, 10, -3 }, { -2949, 10, -3 }, { -43711, 10, -4 }, { -52994, 10, -4 }, { -49607, 10, -4 }, { -21162, 10, -4 }, { 14536, 10, -4 }, { 68574, 10, -4 }, { -32293, 10, -4 }, { -486, 10, -2 }, { 58343, 10, -4 } }, y { { 16134, 10, -4 }, { 22954, 10, -4 }, { -7829, 10, -4 }, { -27109, 10, -4 }, { -26603, 10, -4 }, { -22311, 10, -4 }, { 16028, 10, -4 }, { -24111, 10, -4 }, { -10415, 10, -4 }, { 16433, 10, -4 }, { -20339, 10, -4 }, { 8283, 10, -4 }, { 3993, 10, -4 }, { 9536, 10, -4 }, { -666, 10, -3 }, { 15951, 10, -4 }, { 14596, 10, -4 }, { -7824, 10, -4 }, { -14943, 10, -4 }, { -12808, 10, -4 }, { 7661, 10, -4 }, { 9311, 10, -4 }, { -11989, 10, -4 }, { -5643, 10, -4 }, { -5286, 10, -4 }, { 22907, 10, -4 }, { 14248, 10, -4 }, { 22205, 10, -4 }, { 24126, 10, -4 }, { -11442, 10, -4 }, { -12244, 10, -4 }, { 8012, 10, -4 }, { -4824, 10, -4 }, { 1285, 10, -3 }, { 109, 10, -4 }, { 3768, 10, -4 }, { 26147, 10, -4 }, { 21493, 10, -4 }, { 16625, 10, -4 }, { 29071, 10, -4 }, { 29772, 10, -4 }, { 22819, 10, -4 }, { -16948, 10, -4 }, { 24277, 10, -4 }, { 15636, 10, -4 }, { 31898, 10, -4 }, { 2383, 10, -3 }, { 34066, 10, -4 }, { 18853, 10, -4 }, { 25556, 10, -4 }, { -29554, 10, -4 }, { -25445, 10, -4 }, { -9708, 10, -4 }, { -21527, 10, -4 }, { -25453, 10, -4 }, { -26547, 10, -4 } }, z { { -12447, 10, -4 }, { -14304, 10, -4 }, { 21325, 10, -4 }, { 6952, 10, -4 }, { 1173, 10, -4 }, { 14946, 10, -4 }, { -12915, 10, -4 }, { 7245, 10, -4 }, { -117, 10, -2 }, { 16433, 10, -4 }, { -24412, 10, -4 }, { 3786, 10, -4 }, { -839, 10, -3 }, { -956, 10, -3 }, { 721, 10, -3 }, { 345, 10, -3 }, { -5235, 10, -4 }, { 984, 10, -4 }, { 5001, 10, -4 }, { -53, 10, -4 }, { -4075, 10, -4 }, { -6135, 10, -4 }, { 584, 10, -3 }, { -6723, 10, -4 }, { 1477, 10, -4 }, { 7446, 10, -4 }, { -8295, 10, -4 }, { 26536, 10, -4 }, { 15486, 10, -4 }, { 2401, 10, -4 }, { -14371, 10, -4 }, { -7191, 10, -4 }, { -1884, 10, -4 }, { 11413, 10, -4 }, { -18418, 10, -4 }, { -17276, 10, -4 }, { -188, 10, -4 }, { -13768, 10, -4 }, { 16369, 10, -4 }, { 6624, 10, -4 }, { 922, 10, -3 }, { -23112, 10, -4 }, { 23386, 10, -4 }, { -12451, 10, -4 }, { 29371, 10, -4 }, { 23426, 10, -4 }, { 35894, 10, -4 }, { 11122, 10, -4 }, { 9839, 10, -4 }, { 25449, 10, -4 }, { 7906, 10, -4 }, { 1746, 10, -3 }, { -1115, 10, -4 }, { -26354, 10, -4 }, { -30388, 10, -4 }, { 7022, 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 "0413084E00000001" }, { 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 { 1120719, 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 { 81311, 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 { "11007060 377 18189341324348785904", "11135609 187 18260259763434829221", "11135926 11 17894919529807052278", "11315181 36 18335708303532159732", "12011746 2 18261108616877085748", "12107698 1 17846216708439460616", "12236239 1 18411698764472723815", "12633257 1 18340211769683104720", "12788726 201 18130787867613927227", "13140716 1 18261125049010549144", "13224815 77 18335146375247769432", "13583140 156 15213019383700885757", "13631057 29 18266461086356948335", "13782708 43 15697996340846803348", "14068700 675 18060128899326067669", "14294032 229 17559975233718057937", "14790565 3 18047759200114231660", "14931854 50 18409725179412745654", "15064981 113 17416118378702248884", "15183329 4 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62408, 10, -2 }, { 1334, 10, -2 }, { 287, 10, -2 }, { 174, 10, -2 }, { 1299, 10, -2 }, { 18, 10, -2 }, { -28, 10, -2 }, { -112, 10, -2 }, { 468, 10, -2 }, { -141, 10, -2 }, { -73, 10, -2 }, { -188, 10, -2 }, { -29, 10, -2 }, { -311, 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 { 1368446, 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 { 3364, 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, 2, 5, 6, 9, 4, 7, 3, 11, 10, 8, 12 } } } } }, 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 { "40", "1 -0.18", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.33", "17 0.14", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "25 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 0.18", "33 -0.15", "4 -0.57", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.37", "55 0.37", "56 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 26, 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 { "16", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 25 rings", "6 21 25 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 420 } } }