PC-Compounds ::= { { id { id cid 56840777 }, 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 { 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 17, 24, 19, 26, 23, 27, 6, 8, 11, 12, 20, 7, 28, 29, 10, 30, 31, 9, 13, 12, 14, 15, 16, 32, 33, 34, 18, 20, 35, 17, 36, 19, 37, 22, 38, 21, 21, 39, 23, 40, 41, 23, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 43281, 10, -4 }, { -45175, 10, -4 }, { -63117, 10, -4 }, { 8399, 10, -4 }, { 33268, 10, -4 }, { -366, 10, -3 }, { -15332, 10, -4 }, { 16937, 10, -4 }, { 27513, 10, -4 }, { -28067, 10, -4 }, { 11618, 10, -4 }, { 35537, 10, -4 }, { 14574, 10, -4 }, { 30168, 10, -4 }, { -30833, 10, -4 }, { -37066, 10, -4 }, { 4074, 10, -3 }, { 46042, 10, -4 }, { -42598, 10, -4 }, { 22958, 10, -4 }, { 48685, 10, -4 }, { -48832, 10, -4 }, { -51599, 10, -4 }, { 49094, 10, -4 }, { 44704, 10, -4 }, { -3546, 10, -3 }, { -71778, 10, -4 }, { -6191, 10, -4 }, { -2014, 10, -4 }, { -17156, 10, -4 }, { -12853, 10, -4 }, { 20961, 10, -4 }, { 12754, 10, -4 }, { 377, 10, -3 }, { 6555, 10, -4 }, { 24092, 10, -4 }, { -23449, 10, -4 }, { -34997, 10, -4 }, { 52447, 10, -4 }, { 21612, 10, -4 }, { 57211, 10, -4 }, { -55348, 10, -4 }, { 45821, 10, -4 }, { 60009, 10, -4 }, { 47711, 10, -4 }, { 33793, 10, -4 }, { 49071, 10, -4 }, { -39132, 10, -4 }, { -25863, 10, -4 }, { -34447, 10, -4 }, { -8043, 10, -3 }, { -75595, 10, -4 }, { -67018, 10, -4 } }, y { { -24779, 10, -4 }, { -5544, 10, -4 }, { -13413, 10, -4 }, { 11275, 10, -4 }, { 25346, 10, -4 }, { 3931, 10, -4 }, { 13445, 10, -4 }, { 1577, 10, -3 }, { 7914, 10, -4 }, { 6295, 10, -4 }, { 14053, 10, -4 }, { 13165, 10, -4 }, { 28327, 10, -4 }, { -4841, 10, -4 }, { 3636, 10, -4 }, { 2338, 10, -4 }, { -12434, 10, -4 }, { 5356, 10, -4 }, { -2983, 10, -4 }, { 3261, 10, -3 }, { -7326, 10, -4 }, { -4279, 10, -4 }, { -694, 10, -3 }, { -34392, 10, -4 }, { -48247, 10, -4 }, { -1165, 10, -4 }, { -17116, 10, -4 }, { -2932, 10, -4 }, { -2472, 10, -4 }, { 19646, 10, -4 }, { 2055, 10, -3 }, { 9129, 10, -4 }, { 24829, 10, -4 }, { 10547, 10, -4 }, { 34715, 10, -4 }, { -9084, 10, -4 }, { 692, 10, -3 }, { 4342, 10, -4 }, { 916, 10, -3 }, { 42349, 10, -4 }, { -12736, 10, -4 }, { -7058, 10, -4 }, { -32931, 10, -4 }, { -33631, 10, -4 }, { -50251, 10, -4 }, { -49115, 10, -4 }, { -55894, 10, -4 }, { -4009, 10, -4 }, { -6255, 10, -4 }, { 9742, 10, -4 }, { -22147, 10, -4 }, { -8337, 10, -4 }, { -2433, 10, -3 } }, z { { 6505, 10, -4 }, { -23438, 10, -4 }, { -3723, 10, -4 }, { 16187, 10, -4 }, { -14557, 10, -4 }, { 1302, 10, -3 }, { 10422, 10, -4 }, { 5836, 10, -4 }, { 1057, 10, -4 }, { 6618, 10, -4 }, { 30017, 10, -4 }, { -9288, 10, -4 }, { 427, 10, -4 }, { 6321, 10, -4 }, { -6793, 10, -4 }, { 16513, 10, -4 }, { 139, 10, -3 }, { -14031, 10, -4 }, { -10308, 10, -4 }, { -9663, 10, -4 }, { -8799, 10, -4 }, { 12998, 10, -4 }, { -412, 10, -4 }, { -23, 10, -2 }, { 1935, 10, -4 }, { -32919, 10, -4 }, { 6989, 10, -4 }, { 21204, 10, -4 }, { 425, 10, -3 }, { 19301, 10, -4 }, { 2445, 10, -4 }, { 32905, 10, -4 }, { 31624, 10, -4 }, { 36806, 10, -4 }, { 396, 10, -3 }, { 14279, 10, -4 }, { -1403, 10, -3 }, { 26993, 10, -4 }, { -21969, 10, -4 }, { -14254, 10, -4 }, { -12796, 10, -4 }, { 21209, 10, -4 }, { -12671, 10, -4 }, { -1754, 10, -4 }, { 12272, 10, -4 }, { 1574, 10, -4 }, { -455, 10, -3 }, { -42836, 10, -4 }, { -31513, 10, -4 }, { -32923, 10, -4 }, { 2545, 10, -4 }, { 12311, 10, -4 }, { 13717, 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 "0363524900000001" }, { 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 { 1216563, 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 { 40633, 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 { "10042902 136 17842291263809654334", "10498660 4 15502369045594402109", "10622 236 18268149751792055634", "10670039 82 14490464262251290998", "10928967 22 17988920119633059831", "11135609 149 18263068956110535732", "11135926 11 18189639240644324396", "12422481 6 16915092911736145030", "12633257 1 16128380428076143389", "12655364 74 13318898498425250586", "13533116 47 18409452526673328803", "13911987 19 17826831241439110052", "13955234 65 18199184181767040560", "14347332 77 18411704262210730617", "14480069 147 18410014299774835731", "14508693 111 16628816577941620814", "15163728 17 13046519574961434960", "15475509 35 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52808, 10, -2 }, { 1534, 10, -2 }, { 376, 10, -2 }, { 227, 10, -2 }, { 1691, 10, -2 }, { 344, 10, -2 }, { -65, 10, -2 }, { 1313, 10, -2 }, { -311, 10, -2 }, { -833, 10, -2 }, { -2, 10, -2 }, { 2, 10, 0 }, { -74, 10, -2 }, { -113, 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 { 1127323, 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 { 2943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 55, 34, 87, 50, 81, 71, 20, 88, 76, 69, 54, 73, 33, 13, 39, 23, 11, 85, 29, 84, 68, 46, 18, 82, 16, 65, 41, 27, 59, 60, 10, 40, 7, 78, 62, 19, 83, 49, 14, 4, 86, 79, 63, 72, 22, 8, 66, 28, 74, 5, 52, 32, 31, 2, 38, 21, 36, 44, 61, 6, 25, 43, 26, 45, 17, 30, 35, 15, 9, 42, 75, 3, 12, 64, 70, 47, 80, 67, 51, 53, 37, 58, 48, 56, 77, 24, 57 } } } } }, 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 { "33", "1 -0.36", "10 -0.14", "11 0.37", "12 0.31", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 0.16", "21 -0.15", "22 -0.15", "23 0.08", "24 0.28", "26 0.28", "27 0.28", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "5 -0.62", "6 0.37", "7 0.14", "8 0.1" } }, { 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 { 8, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "6 10 15 16 19 22 23 rings", "6 5 8 9 12 13 20 rings", "6 9 12 14 17 18 21 rings" } } }, count { heavy-atom 27, 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 1 } } }