PC-Compounds ::= { { id { id cid 70502574 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 11, 12, 15, 37, 16, 38, 13, 21, 31, 14, 22, 32, 9, 11, 13, 10, 12, 14, 12, 16, 11, 15, 17, 18, 19, 20, 20, 27, 19, 28, 29, 30, 23, 33, 34, 24, 35, 36, 25, 39, 26, 40, 41, 42, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -19035, 10, -4 }, { 19035, 10, -4 }, { -1843, 10, -4 }, { 1844, 10, -4 }, { -38053, 10, -4 }, { 38053, 10, -4 }, { -13887, 10, -4 }, { 13888, 10, -4 }, { -3892, 10, -4 }, { 3894, 10, -4 }, { -1036, 10, -3 }, { 1036, 10, -3 }, { -2736, 10, -3 }, { 27361, 10, -4 }, { 7371, 10, -4 }, { -7369, 10, -4 }, { -3078, 10, -3 }, { 30781, 10, -4 }, { 20808, 10, -4 }, { -20805, 10, -4 }, { -51757, 10, -4 }, { 51757, 10, -4 }, { -60375, 10, -4 }, { 60371, 10, -4 }, { -69251, 10, -4 }, { 69243, 10, -4 }, { -41028, 10, -4 }, { 41031, 10, -4 }, { 23578, 10, -4 }, { -23574, 10, -4 }, { -3575, 10, -3 }, { 35746, 10, -4 }, { -54047, 10, -4 }, { -54158, 10, -4 }, { 54046, 10, -4 }, { 54163, 10, -4 }, { -10845, 10, -4 }, { 10846, 10, -4 }, { -59447, 10, -4 }, { 59443, 10, -4 }, { -75279, 10, -4 }, { -70661, 10, -4 }, { 75269, 10, -4 }, { 70654, 10, -4 } }, y { { 18747, 10, -4 }, { -18745, 10, -4 }, { 37603, 10, -4 }, { -37601, 10, -4 }, { 1206, 10, -4 }, { -1207, 10, -4 }, { -4235, 10, -4 }, { 4238, 10, -4 }, { -13986, 10, -4 }, { 1399, 10, -3 }, { 1011, 10, -3 }, { -10106, 10, -4 }, { -8044, 10, -4 }, { 8047, 10, -4 }, { 27552, 10, -4 }, { -27547, 10, -4 }, { -2157, 10, -3 }, { 21572, 10, -4 }, { 31303, 10, -4 }, { -31301, 10, -4 }, { -2818, 10, -4 }, { 2813, 10, -4 }, { 9397, 10, -4 }, { -9405, 10, -4 }, { 12314, 10, -4 }, { -12325, 10, -4 }, { -25141, 10, -4 }, { 25142, 10, -4 }, { 41814, 10, -4 }, { -41812, 10, -4 }, { 11067, 10, -4 }, { -11067, 10, -4 }, { -8949, 10, -4 }, { -8605, 10, -4 }, { 8942, 10, -4 }, { 86, 10, -2 }, { 34029, 10, -4 }, { -34027, 10, -4 }, { 16187, 10, -4 }, { -16194, 10, -4 }, { 21306, 10, -4 }, { 5863, 10, -4 }, { -21319, 10, -4 }, { -5876, 10, -4 } }, z { { -734, 10, -4 }, { -747, 10, -4 }, { -727, 10, -4 }, { -728, 10, -4 }, { -724, 10, -4 }, { -726, 10, -4 }, { -734, 10, -4 }, { -736, 10, -4 }, { -736, 10, -4 }, { -736, 10, -4 }, { -733, 10, -4 }, { -739, 10, -4 }, { -727, 10, -4 }, { -731, 10, -4 }, { -735, 10, -4 }, { -732, 10, -4 }, { -727, 10, -4 }, { -728, 10, -4 }, { -73, 10, -3 }, { -73, 10, -3 }, { -721, 10, -4 }, { -719, 10, -4 }, { -77, 10, -3 }, { -766, 10, -4 }, { 8807, 10, -4 }, { 8811, 10, -4 }, { -741, 10, -4 }, { -742, 10, -4 }, { -731, 10, -4 }, { -732, 10, -4 }, { -636, 10, -4 }, { -649, 10, -4 }, { 8082, 10, -4 }, { -9722, 10, -4 }, { 8085, 10, -4 }, { -9718, 10, -4 }, { -736, 10, -4 }, { -712, 10, -4 }, { -9213, 10, -4 }, { -921, 10, -3 }, { 8148, 10, -4 }, { 17408, 10, -4 }, { 8153, 10, -4 }, { 17413, 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 "0433C8AE00000001" }, { 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 { 1005333, 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 { 66012, 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 { "10050765 1 18194965381357075055", "10411042 1 18338232795035411238", "10693767 8 17409629383488481663", "10906281 52 18269855201442130948", "10967382 1 18410856559671451191", "1100329 8 18410855503077834873", "11578080 2 17201064048815911233", "12107183 9 18410573993741386123", "12553582 1 18336248099205904066", "12838862 33 18338780243966265769", "13140716 1 18266741457463279803", "138480 1 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18335997401964758993", "335352 9 18410856576819659223", "350125 39 18409450275731118820", "3680242 22 18335700524718353642", "4093350 32 16988286352529728287", "474 4 18412829088744468571", "5104073 3 18266741461758247753", "59755656 215 18338800013975211670", "6138700 20 18410293575495766286", "9709674 26 17905045103284216934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50163, 10, -2 }, { 1289, 10, -2 }, { 395, 10, -2 }, { 66, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { 0, 10, 0 }, { -277, 10, -2 }, { 0, 10, 0 }, { 12, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -71, 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 { 1100664, 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 { 2673, 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, 5, 7, 3, 2, 6, 4 } } } } }, 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 -0.57", "10 0.09", "11 0.4", "12 0.4", "13 0.1", "14 0.1", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.51", "22 0.51", "23 -0.29", "24 -0.29", "25 -0.3", "26 -0.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.4", "32 0.4", "37 0.45", "38 0.45", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.87", "6 -0.87", "7 0.09", "8 0.09", "9 0.09" } }, { 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 { 6, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 26 hydrophobe", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "6 7 8 9 10 11 12 rings", "6 7 9 13 16 17 20 rings", "6 8 10 14 15 18 19 rings" } } }, count { heavy-atom 26, 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 90 } } }