PC-Compounds ::= { { id { id cid 70898485 }, 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 }, element { i, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 22, 25, 16, 20, 41, 27, 48, 25, 10, 11, 16, 13, 21, 24, 29, 30, 13, 17, 12, 31, 32, 13, 18, 15, 17, 20, 16, 22, 33, 19, 34, 21, 23, 25, 26, 35, 36, 24, 27, 37, 38, 28, 39, 28, 40, 42, 43, 44, 45, 46, 47 }, order { single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 14, bottom 4, below 25, 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 }, conformers { { x { { -51853, 10, -4 }, { -61008, 10, -4 }, { -27109, 10, -4 }, { -44052, 10, -4 }, { 6396, 10, -3 }, { -68228, 10, -4 }, { -13032, 10, -4 }, { 8713, 10, -4 }, { 53464, 10, -4 }, { -11293, 10, -4 }, { -29, 10, -4 }, { 9651, 10, -4 }, { 2983, 10, -4 }, { -35153, 10, -4 }, { -3711, 10, -3 }, { -254, 10, -2 }, { -21682, 10, -4 }, { 23384, 10, -4 }, { 29954, 10, -4 }, { -46886, 10, -4 }, { 22187, 10, -4 }, { -5081, 10, -3 }, { 43961, 10, -4 }, { 52429, 10, -4 }, { -59506, 10, -4 }, { 28914, 10, -4 }, { 5038, 10, -3 }, { 42855, 10, -4 }, { 6339, 10, -3 }, { 56926, 10, -4 }, { 284, 10, -4 }, { 1059, 10, -4 }, { -20266, 10, -4 }, { 28519, 10, -4 }, { -53848, 10, -4 }, { -51026, 10, -4 }, { 48024, 10, -4 }, { 62388, 10, -4 }, { 23272, 10, -4 }, { 47675, 10, -4 }, { -504, 10, -2 }, { 64277, 10, -4 }, { 73329, 10, -4 }, { 60383, 10, -4 }, { 66548, 10, -4 }, { 57449, 10, -4 }, { 4922, 10, -3 }, { 66555, 10, -4 } }, y { { -20534, 10, -4 }, { 8272, 10, -4 }, { 32203, 10, -4 }, { -22117, 10, -4 }, { -17024, 10, -4 }, { -11199, 10, -4 }, { 1395, 10, -3 }, { -14602, 10, -4 }, { 16291, 10, -4 }, { 301, 10, -4 }, { 20828, 10, -4 }, { 9497, 10, -4 }, { -2547, 10, -4 }, { -2442, 10, -4 }, { 10784, 10, -4 }, { 20127, 10, -4 }, { -7968, 10, -4 }, { 9358, 10, -4 }, { -3001, 10, -4 }, { -11641, 10, -4 }, { -14805, 10, -4 }, { 16653, 10, -4 }, { -3801, 10, -4 }, { 8437, 10, -4 }, { -4949, 10, -4 }, { -26925, 10, -4 }, { -16097, 10, -4 }, { -27653, 10, -4 }, { 10433, 10, -4 }, { 3017, 10, -3 }, { 25879, 10, -4 }, { 28026, 10, -4 }, { -18656, 10, -4 }, { 18802, 10, -4 }, { 18933, 10, -4 }, { 25996, 10, -4 }, { 14349, 10, -4 }, { 6011, 10, -4 }, { -36137, 10, -4 }, { -37348, 10, -4 }, { -29263, 10, -4 }, { 16471, 10, -4 }, { 9769, 10, -4 }, { 452, 10, -4 }, { 30974, 10, -4 }, { 36127, 10, -4 }, { 34801, 10, -4 }, { -2634, 10, -3 } }, z { { 17276, 10, -4 }, { -4099, 10, -4 }, { 4655, 10, -4 }, { -10579, 10, -4 }, { 2524, 10, -4 }, { -12595, 10, -4 }, { 2888, 10, -4 }, { 407, 10, -4 }, { -7202, 10, -4 }, { 1321, 10, -4 }, { 4282, 10, -4 }, { 3339, 10, -4 }, { 1602, 10, -4 }, { 7, 10, -4 }, { 1512, 10, -4 }, { 3166, 10, -4 }, { -86, 10, -4 }, { 3918, 10, -4 }, { 2723, 10, -4 }, { -1372, 10, -4 }, { 971, 10, -4 }, { 1775, 10, -4 }, { 3237, 10, -4 }, { 5072, 10, -4 }, { -6578, 10, -4 }, { -189, 10, -4 }, { 2045, 10, -4 }, { 332, 10, -4 }, { -16214, 10, -4 }, { -4135, 10, -4 }, { 13981, 10, -4 }, { -3884, 10, -4 }, { -1227, 10, -4 }, { 526, 10, -3 }, { 12045, 10, -4 }, { -3932, 10, -4 }, { 13223, 10, -4 }, { 9031, 10, -4 }, { -154, 10, -3 }, { -62, 10, -3 }, { -879, 10, -3 }, { -25322, 10, -4 }, { -11637, 10, -4 }, { -19551, 10, -4 }, { 1053, 10, -4 }, { -13317, 10, -4 }, { 2128, 10, -4 }, { 1496, 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 "0439D33500000001" }, { 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 { 931114, 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 { 66219, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version 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source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 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 { "35", "1 -0.19", "10 0.08", "11 0.44", "12 -0.14", "13 0.34", "14 -0.14", "15 -0.12", "16 0.62", "17 -0.15", "18 -0.15", "2 -0.43", "20 0.67", "21 0.31", "22 0.42", "23 -0.14", "24 0.41", "25 0.66", "26 -0.15", "27 0.08", "28 -0.15", "29 0.27", "3 -0.57", "30 0.27", "33 0.15", "34 0.15", "39 0.15", "4 -0.68", "40 0.15", "41 0.4", "48 0.45", "5 -0.53", "6 -0.57", "7 -0.47", "8 -0.62", "9 -0.81" } }, { 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 { 28, 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 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 8 acceptor", "1 9 cation", "5 7 10 11 12 13 rings", "6 19 21 23 26 27 28 rings", "6 2 14 15 20 22 25 rings", "6 7 10 14 15 16 17 rings", "6 8 12 13 18 19 21 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }