PC-Compounds ::= { { id { id cid 24792905 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { s, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38, 39, 39, 39 }, aid2 { 3, 4, 7, 19, 16, 31, 38, 14, 15, 16, 17, 18, 21, 22, 30, 20, 25, 31, 12, 13, 16, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 21, 49, 50, 22, 51, 52, 26, 27, 24, 29, 53, 54, 55, 56, 57, 24, 25, 26, 58, 59, 28, 60, 28, 61, 62, 63, 64, 65, 32, 33, 34, 35, 66, 36, 67, 68, 69, 70, 37, 71, 37, 72, 38, 39, 73, 74, 75 }, order { double, double, single, single, double, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 10, top 24, bottom 29, below 53, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 47734, 10, -4 }, { -11524, 10, -4 }, { 55143, 10, -4 }, { 50656, 10, -4 }, { 60491, 10, -4 }, { -95487, 10, -4 }, { 30957, 10, -4 }, { -2176, 10, -3 }, { -45319, 10, -4 }, { 52495, 10, -4 }, { 2716, 10, -4 }, { 12482, 10, -4 }, { 7768, 10, -4 }, { 26601, 10, -4 }, { 21954, 10, -4 }, { -10739, 10, -4 }, { -35232, 10, -4 }, { -2081, 10, -3 }, { 49219, 10, -4 }, { 47948, 10, -4 }, { -45294, 10, -4 }, { -33324, 10, -4 }, { 48991, 10, -4 }, { 48642, 10, -4 }, { 51691, 10, -4 }, { 47774, 10, -4 }, { 51968, 10, -4 }, { 53277, 10, -4 }, { 33611, 10, -4 }, { -56596, 10, -4 }, { 56806, 10, -4 }, { -59493, 10, -4 }, { -65002, 10, -4 }, { 57114, 10, -4 }, { -70794, 10, -4 }, { -76305, 10, -4 }, { -792, 10, -2 }, { -90986, 10, -4 }, { -9817, 10, -3 }, { 2245, 10, -4 }, { 12792, 10, -4 }, { 9164, 10, -4 }, { 1181, 10, -4 }, { 7668, 10, -4 }, { 26785, 10, -4 }, { 33272, 10, -4 }, { 25341, 10, -4 }, { 21864, 10, -4 }, { -37996, 10, -4 }, { -35214, 10, -4 }, { -12167, 10, -4 }, { -19292, 10, -4 }, { 54592, 10, -4 }, { -55194, 10, -4 }, { -42733, 10, -4 }, { -34306, 10, -4 }, { -32052, 10, -4 }, { 57987, 10, -4 }, { 4016, 10, -3 }, { 45825, 10, -4 }, { 53104, 10, -4 }, { 55313, 10, -4 }, { 30226, 10, -4 }, { 32816, 10, -4 }, { 26643, 10, -4 }, { -53221, 10, -4 }, { -62955, 10, -4 }, { 62698, 10, -4 }, { 4698, 10, -3 }, { 62187, 10, -4 }, { -72761, 10, -4 }, { -82747, 10, -4 }, { -93838, 10, -4 }, { -97493, 10, -4 }, { -108778, 10, -4 } }, y { { -26393, 10, -4 }, { -44956, 10, -4 }, { -33459, 10, -4 }, { -2897, 10, -3 }, { 35638, 10, -4 }, { 30644, 10, -4 }, { -28705, 10, -4 }, { -24487, 10, -4 }, { -7739, 10, -4 }, { 32125, 10, -4 }, { -26315, 10, -4 }, { -33676, 10, -4 }, { -26424, 10, -4 }, { -28052, 10, -4 }, { -20895, 10, -4 }, { -32839, 10, -4 }, { -30089, 10, -4 }, { -10099, 10, -4 }, { -9235, 10, -4 }, { 36827, 10, -4 }, { -20099, 10, -4 }, { -4441, 10, -4 }, { 13293, 10, -4 }, { 24507, 10, -4 }, { 17988, 10, -4 }, { -257, 10, -4 }, { -4582, 10, -4 }, { 9106, 10, -4 }, { 42223, 10, -4 }, { 426, 10, -4 }, { 3991, 10, -3 }, { 7789, 10, -4 }, { 1228, 10, -4 }, { 54809, 10, -4 }, { 15954, 10, -4 }, { 9393, 10, -4 }, { 16757, 10, -4 }, { 25267, 10, -4 }, { 27831, 10, -4 }, { -16016, 10, -4 }, { -44375, 10, -4 }, { -32945, 10, -4 }, { -20696, 10, -4 }, { -36719, 10, -4 }, { -17699, 10, -4 }, { -34021, 10, -4 }, { -21712, 10, -4 }, { -10331, 10, -4 }, { -32925, 10, -4 }, { -39233, 10, -4 }, { -7748, 10, -4 }, { -5284, 10, -4 }, { 4471, 10, -3 }, { -24822, 10, -4 }, { -1776, 10, -3 }, { -8554, 10, -4 }, { 642, 10, -3 }, { 24547, 10, -4 }, { 23793, 10, -4 }, { -3611, 10, -4 }, { -11515, 10, -4 }, { 12336, 10, -4 }, { 45226, 10, -4 }, { 50956, 10, -4 }, { 34678, 10, -4 }, { 7287, 10, -4 }, { -4279, 10, -4 }, { 59635, 10, -4 }, { 58852, 10, -4 }, { 57217, 10, -4 }, { 21652, 10, -4 }, { 9885, 10, -4 }, { 36594, 10, -4 }, { 19101, 10, -4 }, { 29623, 10, -4 } }, z { { 5599, 10, -4 }, { -6366, 10, -4 }, { -4753, 10, -4 }, { 19629, 10, -4 }, { -23823, 10, -4 }, { -9562, 10, -4 }, { 2956, 10, -4 }, { -2339, 10, -4 }, { -8, 10, -2 }, { -2206, 10, -4 }, { -342, 10, -3 }, { -12606, 10, -4 }, { 11013, 10, -4 }, { -11303, 10, -4 }, { 11938, 10, -4 }, { -4209, 10, -4 }, { -3005, 10, -4 }, { 223, 10, -4 }, { 2691, 10, -4 }, { 1122, 10, -3 }, { -8676, 10, -4 }, { 6939, 10, -4 }, { 10603, 10, -4 }, { 20491, 10, -4 }, { -2282, 10, -4 }, { 13261, 10, -4 }, { -10245, 10, -4 }, { -12816, 10, -4 }, { 10624, 10, -4 }, { -418, 10, -4 }, { -12866, 10, -4 }, { 11071, 10, -4 }, { -11521, 10, -4 }, { -10426, 10, -4 }, { 11454, 10, -4 }, { -11135, 10, -4 }, { 352, 10, -4 }, { 753, 10, -4 }, { 13957, 10, -4 }, { -7115, 10, -4 }, { -10147, 10, -4 }, { -23035, 10, -4 }, { 17622, 10, -4 }, { 14851, 10, -4 }, { -14865, 10, -4 }, { -17601, 10, -4 }, { 22316, 10, -4 }, { 9062, 10, -4 }, { 7225, 10, -4 }, { -9033, 10, -4 }, { 6454, 10, -4 }, { -9518, 10, -4 }, { 14899, 10, -4 }, { -8562, 10, -4 }, { -19082, 10, -4 }, { 17061, 10, -4 }, { 7794, 10, -4 }, { 26213, 10, -4 }, { 27363, 10, -4 }, { 23395, 10, -4 }, { -18541, 10, -4 }, { -2295, 10, -3 }, { 20598, 10, -4 }, { 4114, 10, -4 }, { 6801, 10, -4 }, { 19928, 10, -4 }, { -20661, 10, -4 }, { -18514, 10, -4 }, { -1046, 10, -3 }, { -1065, 10, -4 }, { 20495, 10, -4 }, { -19877, 10, -4 }, { 18838, 10, -4 }, { 20505, 10, -4 }, { 11958, 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 "017A4F4900000003" }, { 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 { 1137686, 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 { 55928, 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 { "10673678 19 18272370888357845555", "10816530 90 18341894047974361011", "11374522 174 18261967356854575116", "11386260 185 18129951053128961310", "11399510 152 16154536572660487555", "11578821 258 18124594173272501409", "12013929 29 18412824698523306669", "12061779 8 18115027549182222716", "12539747 72 18187087291115437563", "12539765 74 18059577932923045639", "12925494 130 18340484568599108707", "13944108 23 18410577301879222532", "15064981 194 17775845723528500075", "15082195 135 17988928829526205034", "15347590 135 12396592866406593750", "155225 6 18410014381025390077", "16067689 134 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75718, 10, -2 }, { 2795, 10, -2 }, { 727, 10, -2 }, { 162, 10, -2 }, { 6411, 10, -2 }, { 351, 10, -2 }, { -5, 10, -2 }, { 3496, 10, -2 }, { 72, 10, -2 }, { -1039, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 87, 10, -2 }, { -3, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1608595, 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 { 4243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 57, 42, 65, 35, 5, 31, 39, 22, 44, 10, 14, 45, 27, 36, 37, 38, 34, 28, 62, 30, 54, 46, 9, 32, 15, 48, 19, 64, 43, 33, 13, 60, 68, 59, 70, 61, 8, 18, 73, 76, 23, 66, 20, 67, 52, 16, 25, 17, 47, 51, 71, 1, 7, 56, 69, 40, 2, 53, 6, 74, 49, 26, 63, 21, 29, 58, 4, 72, 41, 12, 11, 55, 75, 24, 50 } } } } }, 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 { "43", "1 1.45", "10 -0.48", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 0.3", "18 0.3", "19 -0.01", "2 -0.57", "20 0.3", "21 0.37", "22 0.37", "23 -0.14", "24 0.14", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.65", "30 0.1", "31 0.57", "32 -0.15", "33 -0.15", "34 0.06", "35 -0.15", "36 -0.15", "37 0.09", "38 0.42", "39 0.06", "4 -0.65", "5 -0.57", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.85", "71 0.15", "72 0.15", "8 -0.66", "9 -0.84" } }, { 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 { 1, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "5 10 20 23 24 25 rings", "6 19 23 25 26 27 28 rings", "6 30 32 33 35 36 37 rings", "6 7 11 12 13 14 15 rings", "6 8 9 17 18 21 22 rings" } } }, count { heavy-atom 39, 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 } } }