PC-Compounds ::= { { id { id cid 54723757 }, 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 }, element { o, 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, h } }, bonds { aid1 { 1, 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, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, 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 1, top 12, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 22, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 25, parity clockwise, 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, 57 }, conformers { { x { { 2354, 10, -4 }, { 2452, 10, -3 }, { -18896, 10, -4 }, { -639, 10, -4 }, { 13137, 10, -4 }, { -2042, 10, -3 }, { 35419, 10, -4 }, { -37173, 10, -4 }, { 37076, 10, -4 }, { 32031, 10, -4 }, { 14043, 10, -4 }, { 16459, 10, -4 }, { -8918, 10, -4 }, { 3852, 10, -4 }, { 15045, 10, -4 }, { 29583, 10, -4 }, { -22101, 10, -4 }, { -10206, 10, -4 }, { 1215, 10, -4 }, { 17802, 10, -4 }, { -3025, 10, -3 }, { 30042, 10, -4 }, { -19662, 10, -4 }, { 24298, 10, -4 }, { -31111, 10, -4 }, { -29342, 10, -4 }, { -39367, 10, -4 }, { 31672, 10, -4 }, { 44891, 10, -4 }, { -37524, 10, -4 }, { 25965, 10, -4 }, { -47353, 10, -4 }, { -4644, 10, -3 }, { 17521, 10, -4 }, { -6884, 10, -4 }, { 523, 10, -3 }, { 37891, 10, -4 }, { -25954, 10, -4 }, { -40162, 10, -4 }, { -3419, 10, -3 }, { -4876, 10, -4 }, { 24106, 10, -4 }, { -14703, 10, -4 }, { -40433, 10, -4 }, { 38872, 10, -4 }, { 2178, 10, -3 }, { 34102, 10, -4 }, { 43769, 10, -4 }, { 52382, 10, -4 }, { 49429, 10, -4 }, { 15425, 10, -4 }, { -13561, 10, -4 }, { -54325, 10, -4 }, { -52744, 10, -4 }, { 5028, 10, -4 }, { 13858, 10, -4 }, { -43557, 10, -4 } }, y { { 7373, 10, -4 }, { -22, 10, -2 }, { 30278, 10, -4 }, { -7725, 10, -4 }, { -25911, 10, -4 }, { -20725, 10, -4 }, { -438, 10, -4 }, { -27143, 10, -4 }, { -30344, 10, -4 }, { 23183, 10, -4 }, { -31725, 10, -4 }, { 11507, 10, -4 }, { 15017, 10, -4 }, { 15509, 10, -4 }, { -1907, 10, -4 }, { 11059, 10, -4 }, { 20159, 10, -4 }, { 105, 10, -3 }, { -3159, 10, -4 }, { -14237, 10, -4 }, { 915, 10, -3 }, { -931, 10, -4 }, { -7784, 10, -4 }, { -13906, 10, -4 }, { 26696, 10, -4 }, { -4186, 10, -4 }, { 12301, 10, -4 }, { 34981, 10, -4 }, { 22312, 10, -4 }, { -13973, 10, -4 }, { -26058, 10, -4 }, { 2451, 10, -4 }, { -10674, 10, -4 }, { 19169, 10, -4 }, { 21698, 10, -4 }, { 25744, 10, -4 }, { 9634, 10, -4 }, { 35053, 10, -4 }, { 30955, 10, -4 }, { 1957, 10, -3 }, { 11093, 10, -4 }, { -10939, 10, -4 }, { 37671, 10, -4 }, { 22539, 10, -4 }, { 34276, 10, -4 }, { 37023, 10, -4 }, { 43986, 10, -4 }, { 1906, 10, -3 }, { 16226, 10, -4 }, { 32262, 10, -4 }, { -33441, 10, -4 }, { -22056, 10, -4 }, { 5055, 10, -4 }, { -18237, 10, -4 }, { -27802, 10, -4 }, { -40156, 10, -4 }, { -32203, 10, -4 } }, z { { 11913, 10, -4 }, { -26455, 10, -4 }, { 7792, 10, -4 }, { -33529, 10, -4 }, { -13153, 10, -4 }, { -14865, 10, -4 }, { 20465, 10, -4 }, { 2668, 10, -4 }, { 15601, 10, -4 }, { 7856, 10, -4 }, { 1646, 10, -3 }, { -8019, 10, -4 }, { -8388, 10, -4 }, { 346, 10, -4 }, { -15741, 10, -4 }, { 65, 10, -4 }, { -1799, 10, -4 }, { -13765, 10, -4 }, { -22284, 10, -4 }, { -7312, 10, -4 }, { 4918, 10, -4 }, { 9399, 10, -4 }, { -10172, 10, -4 }, { 4513, 10, -4 }, { -12489, 10, -4 }, { 374, 10, -4 }, { 15176, 10, -4 }, { -784, 10, -4 }, { 14774, 10, -4 }, { 629, 10, -3 }, { 12687, 10, -4 }, { 20954, 10, -4 }, { 16503, 10, -4 }, { -1584, 10, -3 }, { -16896, 10, -4 }, { 3954, 10, -4 }, { -7018, 10, -4 }, { -17365, 10, -4 }, { -799, 10, -3 }, { -20218, 10, -4 }, { 17237, 10, -4 }, { -30711, 10, -4 }, { 3066, 10, -4 }, { 1868, 10, -3 }, { -9024, 10, -4 }, { -4953, 10, -4 }, { 4994, 10, -4 }, { 25161, 10, -4 }, { 9568, 10, -4 }, { 15842, 10, -4 }, { -7461, 10, -4 }, { -21614, 10, -4 }, { 28862, 10, -4 }, { 2111, 10, -3 }, { 13918, 10, -4 }, { 22103, 10, -4 }, { 7978, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034304AD00000001" }, { 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 { 1192961, 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 { 91504, 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 { "10165383 225 15911939420305415294", "10498660 4 11167355307180814667", "10863032 1 18335129852408556500", "11421498 54 17316237771703649381", "11578080 2 17749661887976345764", "11991303 11 12979009780392260718", "12363563 72 14923936864530857333", "12403259 327 17975409109991316117", "12422481 6 17984672599463186882", "12553582 1 18115606962050601255", "12633257 1 18200601285167646259", "12930653 34 18334563664150150520", "13140716 1 18130234782709761493", "13224815 77 18409730685729831425", "13583140 156 18335693906158322229", "13726171 33 17838657428887017292", "14223421 5 18410857646414403541", "14341114 328 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236, 10, -2 }, { 347, 10, -2 }, { 21, 10, -2 }, { -104, 10, -2 }, { -5, 10, -1 }, { 559, 10, -2 }, { -196, 10, -2 }, { 98, 10, -2 }, { -3, 10, -1 }, { 66, 10, -2 }, { 5, 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 { 1367, 10, 0 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 12, 13, 8, 9, 5, 11, 3, 6, 10, 7, 2, 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 { "42", "1 -0.68", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "26 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 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 { "18", "1 1 acceptor", "1 1 donor", "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 26 rings", "6 21 26 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 3, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }