PC-Compounds ::= { { id { id cid 72678375 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 21, 58, 22, 27, 31, 9, 14, 15, 10, 11, 22, 16, 20, 24, 22, 28, 57, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 16, 19, 15, 17, 18, 41, 16, 21, 42, 43, 44, 18, 45, 46, 47, 48, 20, 23, 25, 49, 50, 26, 51, 52, 53, 54, 27, 55, 27, 56, 29, 30, 32, 59, 33, 60, 61, 62, 63, 34, 64, 34, 65, 66 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 16, bottom 21, below 42, parity any, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 51105, 10, -4 }, { -31123, 10, -4 }, { 6311, 10, -4 }, { 27709, 10, -4 }, { -15252, 10, -4 }, { 30367, 10, -4 }, { -37402, 10, -4 }, { 469, 10, -3 }, { 13754, 10, -4 }, { -8948, 10, -4 }, { -2978, 10, -4 }, { 12391, 10, -4 }, { 42363, 10, -4 }, { 3478, 10, -3 }, { 28612, 10, -4 }, { 26032, 10, -4 }, { 46078, 10, -4 }, { 44566, 10, -4 }, { 8073, 10, -4 }, { 19633, 10, -4 }, { 39593, 10, -4 }, { -28332, 10, -4 }, { -4278, 10, -4 }, { 44102, 10, -4 }, { 19361, 10, -4 }, { -4672, 10, -4 }, { 6978, 10, -4 }, { -51476, 10, -4 }, { -59013, 10, -4 }, { -5781, 10, -3 }, { 18584, 10, -4 }, { -72888, 10, -4 }, { -71684, 10, -4 }, { -79223, 10, -4 }, { 931, 10, -3 }, { 13996, 10, -4 }, { -11442, 10, -4 }, { -11136, 10, -4 }, { -1636, 10, -4 }, { -2188, 10, -4 }, { 50096, 10, -4 }, { 43689, 10, -4 }, { 25807, 10, -4 }, { 21571, 10, -4 }, { 56089, 10, -4 }, { 38503, 10, -4 }, { 35965, 10, -4 }, { 53572, 10, -4 }, { 42434, 10, -4 }, { 32089, 10, -4 }, { -13512, 10, -4 }, { 46165, 10, -4 }, { 51024, 10, -4 }, { 45318, 10, -4 }, { 28711, 10, -4 }, { -14235, 10, -4 }, { -33592, 10, -4 }, { 54138, 10, -4 }, { -54202, 10, -4 }, { -52688, 10, -4 }, { 25468, 10, -4 }, { 23154, 10, -4 }, { 162, 10, -2 }, { -78759, 10, -4 }, { -76631, 10, -4 }, { -90025, 10, -4 } }, y { { -1668, 10, -3 }, { -13919, 10, -4 }, { 56812, 10, -4 }, { -21795, 10, -4 }, { -12058, 10, -4 }, { 15567, 10, -4 }, { -8815, 10, -4 }, { -10799, 10, -4 }, { -21912, 10, -4 }, { -9996, 10, -4 }, { -14633, 10, -4 }, { 2711, 10, -4 }, { -30589, 10, -4 }, { -8995, 10, -4 }, { -25837, 10, -4 }, { 2729, 10, -4 }, { -45033, 10, -4 }, { -39443, 10, -4 }, { 15859, 10, -4 }, { 23786, 10, -4 }, { -8585, 10, -4 }, { -11758, 10, -4 }, { 22049, 10, -4 }, { 20132, 10, -4 }, { 37549, 10, -4 }, { 35803, 10, -4 }, { 4342, 10, -3 }, { -7703, 10, -4 }, { -4661, 10, -4 }, { -9649, 10, -4 }, { 64064, 10, -4 }, { -3562, 10, -4 }, { -8551, 10, -4 }, { -5507, 10, -4 }, { -3181, 10, -3 }, { -20875, 10, -4 }, { -443, 10, -4 }, { -18117, 10, -4 }, { -8062, 10, -4 }, { -25065, 10, -4 }, { -23162, 10, -4 }, { -8355, 10, -4 }, { -17694, 10, -4 }, { -34032, 10, -4 }, { -4722, 10, -3 }, { -5194, 10, -3 }, { -42582, 10, -4 }, { -37926, 10, -4 }, { 1556, 10, -4 }, { -12072, 10, -4 }, { 16351, 10, -4 }, { 24444, 10, -4 }, { 11913, 10, -4 }, { 27659, 10, -4 }, { 42998, 10, -4 }, { 40518, 10, -4 }, { -7275, 10, -4 }, { -16262, 10, -4 }, { -312, 10, -3 }, { -12029, 10, -4 }, { 60676, 10, -4 }, { 63861, 10, -4 }, { 74526, 10, -4 }, { -1193, 10, -4 }, { -10064, 10, -4 }, { -4652, 10, -4 } }, z { { -23356, 10, -4 }, { 1754, 10, -3 }, { 7493, 10, -4 }, { -5195, 10, -4 }, { 1321, 10, -4 }, { -3032, 10, -4 }, { -4411, 10, -4 }, { -4302, 10, -4 }, { -10196, 10, -4 }, { -11569, 10, -4 }, { 8606, 10, -4 }, { -3203, 10, -4 }, { 12235, 10, -4 }, { -7802, 10, -4 }, { 8827, 10, -4 }, { -4785, 10, -4 }, { 10316, 10, -4 }, { 24188, 10, -4 }, { -219, 10, -4 }, { -235, 10, -4 }, { -22353, 10, -4 }, { 575, 10, -3 }, { 2599, 10, -4 }, { -2817, 10, -4 }, { 2325, 10, -4 }, { 5176, 10, -4 }, { 5025, 10, -4 }, { -3459, 10, -4 }, { -14793, 10, -4 }, { 8815, 10, -4 }, { 7195, 10, -4 }, { -13855, 10, -4 }, { 9754, 10, -4 }, { -1581, 10, -4 }, { -8503, 10, -4 }, { -21117, 10, -4 }, { -16264, 10, -4 }, { -18581, 10, -4 }, { 17248, 10, -4 }, { 11808, 10, -4 }, { 10734, 10, -4 }, { -1496, 10, -4 }, { 15618, 10, -4 }, { 10773, 10, -4 }, { 6809, 10, -4 }, { 6822, 10, -4 }, { 29973, 10, -4 }, { 30011, 10, -4 }, { -25369, 10, -4 }, { -29515, 10, -4 }, { 2804, 10, -4 }, { 7017, 10, -4 }, { -4637, 10, -4 }, { -10654, 10, -4 }, { 2105, 10, -4 }, { 7307, 10, -4 }, { -13704, 10, -4 }, { -32584, 10, -4 }, { -24418, 10, -4 }, { 18027, 10, -4 }, { 15013, 10, -4 }, { -2758, 10, -4 }, { 9381, 10, -4 }, { -2268, 10, -3 }, { 19306, 10, -4 }, { -849, 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 "0454FBE700000002" }, { 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 { 1083398, 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 { 61076, 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 { "10006869 2 18341323458022887760", "10411042 1 18339358535643322538", "10675989 125 18126852826693370633", "11136131 41 18194670686756566065", "11456790 92 18188215287308374073", "11720765 8 18410002235222030129", "12293681 160 17976011888010163924", "12788726 201 18192725453281856594", "13140716 1 18266736870839439608", "13533116 47 18113338583384351827", 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17760922244275509820", "6086070 43 18409738391128598803", "6697151 62 18411688894822760199", "70251023 43 18128832871473209806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 1488, 10, -2 }, { 695, 10, -2 }, { 162, 10, -2 }, { 3678, 10, -2 }, { 1182, 10, -2 }, { 25, 10, -2 }, { -1311, 10, -2 }, { 145, 10, -2 }, { -1201, 10, -2 }, { -406, 10, -2 }, { -119, 10, -2 }, { -142, 10, -2 }, { -104, 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 { 1445566, 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 { 3613, 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 { 2, 44, 27, 36, 25, 13, 42, 22, 32, 9, 29, 40, 4, 43, 1, 16, 8, 3, 46, 15, 37, 26, 38, 41, 47, 30, 35, 24, 17, 23, 33, 28, 39, 11, 14, 12, 19, 45, 7, 20, 18, 34, 21, 31, 5, 6, 10 } } } } }, 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 { "48", "1 -0.68", "10 0.22", "11 0.22", "12 -0.16", "13 -0.19", "14 0.45", "15 0.37", "16 -0.33", "17 -0.2", "18 -0.2", "2 -0.57", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.15", "27 0.08", "28 0.12", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.81", "41 0.1", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "5 -0.51", "51 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.4", "59 0.15", "6 0.05", "60 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.55", "8 0.16", "9 0.27" } }, { 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 { 88, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 donor", "4 5 8 10 11 rings", "5 6 12 16 19 20 rings", "6 19 20 23 25 26 27 rings", "6 28 29 30 32 33 34 rings", "6 4 8 9 12 14 16 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }