PC-Compounds ::= { { id { id cid 19791935 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30 }, aid2 { 13, 21, 44, 16, 21, 16, 27, 6, 29, 7, 29, 7, 53, 31, 10, 11, 32, 33, 16, 34, 35, 23, 36, 37, 13, 17, 18, 38, 39, 15, 19, 20, 22, 24, 19, 40, 20, 41, 42, 43, 25, 26, 29, 45, 46, 47, 28, 48, 27, 31, 30, 49, 50, 30, 51, 52 }, order { single, single, single, single, double, double, single, single, double, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -18093, 10, -4 }, { -40886, 10, -4 }, { -58132, 10, -4 }, { 4157, 10, -3 }, { 43411, 10, -4 }, { 37092, 10, -4 }, { 37992, 10, -4 }, { -17467, 10, -4 }, { -6878, 10, -3 }, { -64082, 10, -4 }, { -79152, 10, -4 }, { 1182, 10, -4 }, { -13788, 10, -4 }, { 28835, 10, -4 }, { 43241, 10, -4 }, { -53586, 10, -4 }, { 7051, 10, -4 }, { 8959, 10, -4 }, { 20938, 10, -4 }, { 22847, 10, -4 }, { -31759, 10, -4 }, { 51176, 10, -4 }, { -83563, 10, -4 }, { 49251, 10, -4 }, { -34998, 10, -4 }, { 65036, 10, -4 }, { -48474, 10, -4 }, { 63112, 10, -4 }, { 45398, 10, -4 }, { 71005, 10, -4 }, { -25338, 10, -4 }, { -7305, 10, -3 }, { -60186, 10, -4 }, { -72593, 10, -4 }, { -59973, 10, -4 }, { -87902, 10, -4 }, { -74969, 10, -4 }, { -17003, 10, -4 }, { -18353, 10, -4 }, { 993, 10, -4 }, { 4397, 10, -4 }, { 25445, 10, -4 }, { 28857, 10, -4 }, { -11431, 10, -4 }, { -88073, 10, -4 }, { -75082, 10, -4 }, { -9099, 10, -3 }, { 43274, 10, -4 }, { 71348, 10, -4 }, { -52129, 10, -4 }, { 6776, 10, -3 }, { 81797, 10, -4 }, { 33244, 10, -4 } }, y { { 3839, 10, -4 }, { -2128, 10, -4 }, { 14612, 10, -4 }, { 15861, 10, -4 }, { 19525, 10, -4 }, { 27863, 10, -4 }, { 30468, 10, -4 }, { 39536, 10, -4 }, { -14658, 10, -4 }, { -8446, 10, -4 }, { -25618, 10, -4 }, { -10572, 10, -4 }, { -9625, 10, -4 }, { -12316, 10, -4 }, { -13232, 10, -4 }, { 2133, 10, -4 }, { -12995, 10, -4 }, { -9009, 10, -4 }, { -13871, 10, -4 }, { -9886, 10, -4 }, { 7594, 10, -4 }, { -2015, 10, -4 }, { -32111, 10, -4 }, { -25738, 10, -4 }, { 20868, 10, -4 }, { -3298, 10, -4 }, { 23822, 10, -4 }, { -2702, 10, -3 }, { 11063, 10, -4 }, { -15801, 10, -4 }, { 31155, 10, -4 }, { -6891, 10, -4 }, { -18864, 10, -4 }, { -4008, 10, -4 }, { -16211, 10, -4 }, { -21396, 10, -4 }, { -33312, 10, -4 }, { -13364, 10, -4 }, { -16257, 10, -4 }, { -14199, 10, -4 }, { -7089, 10, -4 }, { -15763, 10, -4 }, { -8638, 10, -4 }, { 11238, 10, -4 }, { -24743, 10, -4 }, { -3673, 10, -3 }, { -39903, 10, -4 }, { -3461, 10, -3 }, { 534, 10, -3 }, { 33951, 10, -4 }, { -36754, 10, -4 }, { -16801, 10, -4 }, { 34581, 10, -4 } }, z { { -2901, 10, -4 }, { -5095, 10, -4 }, { -3351, 10, -4 }, { 15239, 10, -4 }, { -703, 10, -3 }, { 1129, 10, -3 }, { -1825, 10, -4 }, { 2812, 10, -4 }, { 5817, 10, -4 }, { -7356, 10, -4 }, { 3384, 10, -4 }, { -377, 10, -3 }, { -4814, 10, -4 }, { -1838, 10, -4 }, { -834, 10, -4 }, { -5099, 10, -4 }, { 8583, 10, -4 }, { -15169, 10, -4 }, { 9553, 10, -4 }, { -14199, 10, -4 }, { -3054, 10, -4 }, { 1693, 10, -4 }, { 16405, 10, -4 }, { -2453, 10, -4 }, { -1114, 10, -4 }, { 2595, 10, -4 }, { -1364, 10, -4 }, { -1551, 10, -4 }, { 3423, 10, -4 }, { 973, 10, -4 }, { 1048, 10, -4 }, { 12288, 10, -4 }, { 11194, 10, -4 }, { -12664, 10, -4 }, { -13925, 10, -4 }, { -1693, 10, -4 }, { -3211, 10, -4 }, { -14621, 10, -4 }, { 265, 10, -3 }, { 17521, 10, -4 }, { -24841, 10, -4 }, { 19268, 10, -4 }, { -23176, 10, -4 }, { -4888, 10, -4 }, { 23129, 10, -4 }, { 21558, 10, -4 }, { 14429, 10, -4 }, { -4427, 10, -4 }, { 4552, 10, -4 }, { 57, 10, -4 }, { -2814, 10, -4 }, { 1674, 10, -4 }, { 17845, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "012E003F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818901, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50885, 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 { "12107698 1 18341045216655650980", "12166972 35 17967817141062955476", "13560911 43 18341889697826780800", "13692114 37 17968094273949705482", "14849402 71 18409169922527064084", "14933364 13 18341892948636734950", "150020 25 18260541230655224183", "15183329 4 7997976777828862479", "16067689 302 18338802333605437999", "17844677 252 18341897346429973487", "19611394 137 18336270154100612531", "20721686 56 18409167731291708001", "21197605 99 18412262874268125772", "21315763 129 18341329990056475340", "22149856 69 18343029904395832225", "23569943 247 17244976039807657778", "249057 3 18273209799309573078", "335507 130 18273210924190077983", "392239 28 18339088090337820065", "4073 2 18187368740237915514", "4144715 1 17982739575488522124", "439807 62 18341894069823912697", "4625314 4 18410009915177027279", "484989 97 18413109446402045370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59812, 10, -2 }, { 2252, 10, -2 }, { 402, 10, -2 }, { 109, 10, -2 }, { 2175, 10, -2 }, { 253, 10, -2 }, { -7, 10, -2 }, { -1522, 10, -2 }, { -407, 10, -2 }, { 266, 10, -2 }, { -98, 10, -2 }, { 22, 10, -2 }, { -28, 10, -2 }, { 246, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1299167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3214, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 8, 97, 94, 105, 102, 100, 75, 40, 60, 30, 87, 78, 45, 34, 85, 76, 62, 103, 22, 86, 52, 6, 83, 69, 77, 56, 74, 3, 21, 59, 35, 98, 47, 13, 72, 65, 66, 42, 104, 57, 51, 93, 107, 20, 54, 9, 16, 80, 79, 84, 70, 82, 15, 28, 90, 106, 99, 5, 63, 11, 32, 29, 89, 33, 4, 18, 43, 55, 67, 46, 92, 73, 2, 71, 14, 39, 49, 96, 31, 48, 88, 58, 68, 81, 19, 44, 17, 12, 7, 36, 10, 101, 64, 27, 41, 50, 24, 91, 37, 53, 23, 26, 25, 95, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.87", "10 0.14", "12 -0.14", "13 0.51", "16 0.48", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.41", "22 0.05", "24 -0.15", "25 0.07", "26 -0.15", "27 0.16", "28 -0.15", "29 0.46", "3 -0.62", "30 -0.15", "31 0.48", "4 -0.71", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "52 0.15", "53 0.27", "6 0.57", "7 -0.42", "8 -0.56" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 donor", "1 23 hydrophobe", "1 8 acceptor", "3 1 2 21 cation", "3 2 3 16 cation", "3 4 5 29 cation", "5 4 5 6 7 29 rings", "6 12 14 17 18 19 20 rings", "6 15 22 24 26 28 30 rings", "6 2 3 16 21 25 27 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 12 } } }