PC-Compounds ::= { { id { id cid 71305062 }, 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 }, element { o, o, n, n, n, n, 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, 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, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 18, 21, 54, 4, 15, 17, 10, 14, 19, 18, 20, 47, 25, 28, 29, 28, 30, 10, 11, 12, 13, 14, 16, 32, 33, 34, 35, 36, 37, 38, 39, 15, 18, 40, 41, 42, 21, 43, 44, 20, 22, 45, 46, 48, 49, 23, 24, 26, 50, 27, 51, 26, 27, 52, 53, 31, 30, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, 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, 58, 59 }, conformers { { x { { 31906, 10, -4 }, { 60648, 10, -4 }, { 42242, 10, -4 }, { 43629, 10, -4 }, { 7979, 10, -4 }, { 13037, 10, -4 }, { -55523, 10, -4 }, { -76118, 10, -4 }, { 28384, 10, -4 }, { 31058, 10, -4 }, { 19008, 10, -4 }, { 20996, 10, -4 }, { 41048, 10, -4 }, { 21843, 10, -4 }, { 29289, 10, -4 }, { 24597, 10, -4 }, { 54155, 10, -4 }, { 25206, 10, -4 }, { 774, 10, -4 }, { 6365, 10, -4 }, { 58368, 10, -4 }, { -1404, 10, -3 }, { -20052, 10, -4 }, { -21899, 10, -4 }, { -41777, 10, -4 }, { -3392, 10, -3 }, { -35766, 10, -4 }, { -63416, 10, -4 }, { -63715, 10, -4 }, { -76374, 10, -4 }, { -57931, 10, -4 }, { 17164, 10, -4 }, { 9184, 10, -4 }, { 26868, 10, -4 }, { 11187, 10, -4 }, { 19379, 10, -4 }, { 47291, 10, -4 }, { 47306, 10, -4 }, { 38239, 10, -4 }, { 26387, 10, -4 }, { 17419, 10, -4 }, { 33938, 10, -4 }, { 52565, 10, -4 }, { 62132, 10, -4 }, { -1618, 10, -4 }, { 13404, 10, -4 }, { 9709, 10, -4 }, { 50652, 10, -4 }, { 67631, 10, -4 }, { -14048, 10, -4 }, { -17346, 10, -4 }, { -3842, 10, -3 }, { -41701, 10, -4 }, { 63361, 10, -4 }, { -60071, 10, -4 }, { -85659, 10, -4 }, { -65408, 10, -4 }, { -49091, 10, -4 }, { -55369, 10, -4 } }, y { { -31088, 10, -4 }, { -12123, 10, -4 }, { -5048, 10, -4 }, { 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}, { 5883, 10, -4 }, { 8187, 10, -4 }, { -8243, 10, -4 } }, z { { 12949, 10, -4 }, { -16652, 10, -4 }, { 4163, 10, -4 }, { 1569, 10, -4 }, { 761, 10, -4 }, { 744, 10, -4 }, { -2711, 10, -4 }, { 5115, 10, -4 }, { -2808, 10, -4 }, { -151, 10, -4 }, { 8015, 10, -4 }, { -16563, 10, -4 }, { -4079, 10, -4 }, { 1065, 10, -4 }, { 3855, 10, -4 }, { 22211, 10, -4 }, { 6552, 10, -4 }, { 633, 10, -3 }, { -3762, 10, -4 }, { -9682, 10, -4 }, { -5706, 10, -4 }, { -3487, 10, -4 }, { -10204, 10, -4 }, { 3492, 10, -4 }, { -297, 10, -3 }, { -9946, 10, -4 }, { 3751, 10, -4 }, { 8321, 10, -4 }, { -13648, 10, -4 }, { -8566, 10, -4 }, { 22044, 10, -4 }, { 5253, 10, -4 }, { 808, 10, -3 }, { -24717, 10, -4 }, { -16582, 10, -4 }, { -18891, 10, -4 }, { 4906, 10, -4 }, { -12518, 10, -4 }, { -5711, 10, -4 }, { 25613, 10, -4 }, { 29107, 10, -4 }, { 23022, 10, -4 }, { 15282, 10, -4 }, { 9197, 10, -4 }, { -13762, 10, -4 }, { -1775, 10, -3 }, { 2582, 10, -4 }, { -8634, 10, -4 }, { -3627, 10, -4 }, { -15694, 10, -4 }, { 8778, 10, -4 }, { -15207, 10, -4 }, { 9115, 10, -4 }, { -24201, 10, -4 }, { -23761, 10, -4 }, { -14061, 10, -4 }, { 28908, 10, -4 }, { 22676, 10, -4 }, { 25638, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440076600000001" }, { 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 { 967694, 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 { 66027, 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 18341033199928085383", "10165383 225 18114747144116358884", "10411042 1 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18186801344449698895", "9999458 23 18333729143873526462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59634, 10, -2 }, { 1743, 10, -2 }, { 358, 10, -2 }, { 146, 10, -2 }, { 2867, 10, -2 }, { 225, 10, -2 }, { -37, 10, -2 }, { -161, 10, -2 }, { 36, 10, -2 }, { -784, 10, -2 }, { -63, 10, -2 }, { 5, 10, -1 }, { 6, 10, -1 }, { 14, 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 { 1291202, 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 { 3286, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse 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-0.15", "25 -0.02", "26 -0.15", "27 -0.15", "28 0.01", "29 -0.3", "3 0.31", "30 0.08", "31 0.18", "4 -0.71", "47 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "6 -0.73", "7 0.33", "8 -0.57", "9 0.18" } }, { 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 { 64, 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 { "13", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 7 8 28 cation", "3 9 12 13 hydrophobe", "5 3 4 10 14 15 rings", "5 7 8 28 29 30 rings", "6 22 23 24 25 26 27 rings", "7 5 6 14 15 18 19 20 rings" } } }, count { heavy-atom 31, 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 9 } } }