PC-Compounds ::= { { id { id cid 51750914 }, 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, o, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 15, 18, 25, 33, 22, 8, 15, 45, 14, 18, 21, 16, 22, 54, 9, 10, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 15, 19, 46, 17, 18, 47, 20, 48, 49, 23, 24, 22, 50, 51, 25, 52, 53, 26, 29, 27, 55, 30, 28, 56, 28, 57, 31, 58, 59, 60, 32, 61, 62, 63, 64, 33, 65, 66 }, order { double, 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, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 6, top 19, bottom 15, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 7, top 17, bottom 18, below 47, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 4436, 10, -4 }, { -34419, 10, -4 }, { -6935, 10, -4 }, { -53552, 10, -4 }, { 18625, 10, -4 }, { -12204, 10, -4 }, { -31914, 10, -4 }, { 27523, 10, -4 }, { 32969, 10, -4 }, { 38898, 10, -4 }, { 43128, 10, -4 }, { 49047, 10, -4 }, { 54405, 10, -4 }, { -175, 10, -4 }, { 7743, 10, -4 }, { -23072, 10, -4 }, { -28737, 10, -4 }, { -2387, 10, -3 }, { 798, 10, -3 }, { -43617, 10, -4 }, { -11534, 10, -4 }, { -44041, 10, -4 }, { 5562, 10, -4 }, { 18045, 10, -4 }, { -1604, 10, -3 }, { 13209, 10, -4 }, { 25694, 10, -4 }, { 23276, 10, -4 }, { -5159, 10, -4 }, { -27852, 10, -4 }, { 31458, 10, -4 }, { -25876, 10, -4 }, { -12998, 10, -4 }, { 21618, 10, -4 }, { 37811, 10, -4 }, { 24749, 10, -4 }, { 44101, 10, -4 }, { 34911, 10, -4 }, { 38151, 10, -4 }, { 47335, 10, -4 }, { 57366, 10, -4 }, { 44394, 10, -4 }, { 60384, 10, -4 }, { 61108, 10, -4 }, { 20688, 10, -4 }, { -2476, 10, -4 }, { -13272, 10, -4 }, { -2717, 10, -3 }, { -24203, 10, -4 }, { -49387, 10, -4 }, { -47689, 10, -4 }, { -18745, 10, -4 }, { -1932, 10, -4 }, { -29759, 10, -4 }, { 20209, 10, -4 }, { 11374, 10, -4 }, { 33504, 10, -4 }, { -6013, 10, -4 }, { -14909, 10, -4 }, { -2955, 10, -4 }, { -36789, 10, -4 }, { 25435, 10, -4 }, { 39867, 10, -4 }, { 35405, 10, -4 }, { -32947, 10, -4 }, { -6971, 10, -4 } }, y { { 17077, 10, -4 }, { 5661, 10, -4 }, { -34284, 10, -4 }, { 3697, 10, -3 }, { 18012, 10, -4 }, { -43, 10, -4 }, { 29261, 10, -4 }, { 2826, 10, -3 }, { 36878, 10, -4 }, { 22142, 10, -4 }, { 29398, 10, -4 }, { 14685, 10, -4 }, { 23497, 10, -4 }, { 2851, 10, -4 }, { 13243, 10, -4 }, { 19066, 10, -4 }, { 15616, 10, -4 }, { 7676, 10, -4 }, { -9584, 10, -4 }, { 18915, 10, -4 }, { -11512, 10, -4 }, { 2965, 10, -3 }, { -17473, 10, -4 }, { -13139, 10, -4 }, { -24208, 10, -4 }, { -28917, 10, -4 }, { -24582, 10, -4 }, { -32471, 10, -4 }, { -13867, 10, -4 }, { -28055, 10, -4 }, { -44701, 10, -4 }, { -41347, 10, -4 }, { -44676, 10, -4 }, { 34715, 10, -4 }, { 45772, 10, -4 }, { 40439, 10, -4 }, { 30169, 10, -4 }, { 15316, 10, -4 }, { 21393, 10, -4 }, { 36262, 10, -4 }, { 11242, 10, -4 }, { 5728, 10, -4 }, { 31633, 10, -4 }, { 17649, 10, -4 }, { 13901, 10, -4 }, { 751, 10, -3 }, { 23782, 10, -4 }, { 5255, 10, -4 }, { 22079, 10, -4 }, { 10287, 10, -4 }, { 22586, 10, -4 }, { -9592, 10, -4 }, { -12307, 10, -4 }, { 35312, 10, -4 }, { -7358, 10, -4 }, { -35097, 10, -4 }, { -27244, 10, -4 }, { -21359, 10, -4 }, { -13415, 10, -4 }, { -432, 10, -3 }, { -22069, 10, -4 }, { -52593, 10, -4 }, { -4235, 10, -3 }, { -4877, 10, -3 }, { -47702, 10, -4 }, { -53555, 10, -4 } }, z { { -19462, 10, -4 }, { -12484, 10, -4 }, { -9768, 10, -4 }, { 288, 10, -3 }, { -1096, 10, -4 }, { -7825, 10, -4 }, { -1654, 10, -4 }, { -609, 10, -3 }, { 5351, 10, -4 }, { -14336, 10, -4 }, { 13983, 10, -4 }, { -5671, 10, -4 }, { 557, 10, -3 }, { -412, 10, -4 }, { -8258, 10, -4 }, { 3244, 10, -4 }, { 16885, 10, -4 }, { -641, 10, -3 }, { 2263, 10, -4 }, { 15739, 10, -4 }, { -1692, 10, -3 }, { 5142, 10, -4 }, { 13509, 10, -4 }, { -6716, 10, -4 }, { -10294, 10, -4 }, { 15775, 10, -4 }, { -4449, 10, -4 }, { 6797, 10, -4 }, { 23262, 10, -4 }, { -4384, 10, -4 }, { 9221, 10, -4 }, { 59, 10, -4 }, { -3453, 10, -4 }, { -12711, 10, -4 }, { 1121, 10, -4 }, { 11678, 10, -4 }, { -19717, 10, -4 }, { -21935, 10, -4 }, { 19581, 10, -4 }, { 21421, 10, -4 }, { -11919, 10, -4 }, { -1386, 10, -4 }, { 128, 10, -3 }, { 11968, 10, -4 }, { 7958, 10, -4 }, { 9203, 10, -4 }, { 3808, 10, -4 }, { 19931, 10, -4 }, { 24505, 10, -4 }, { 12272, 10, -4 }, { 25191, 10, -4 }, { -24983, 10, -4 }, { -22042, 10, -4 }, { -9517, 10, -4 }, { -15653, 10, -4 }, { 24533, 10, -4 }, { -11521, 10, -4 }, { 31216, 10, -4 }, { 18371, 10, -4 }, { 28138, 10, -4 }, { -3374, 10, -4 }, { 1385, 10, -3 }, { 1582, 10, -3 }, { -151, 10, -4 }, { 5189, 10, -4 }, { -2229, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315A80200000003" }, { 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 { 75312, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50748, 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 18341331197533518863", "10190108 129 18046651132969345659", "10930396 42 17046798294495625224", "1100329 8 18339643326740727358", "11421498 54 18196645427152106363", "12788726 201 17760937637675539188", "13140716 1 18268710511623333773", "14178342 30 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{ 384, 10, -2 }, { -34, 10, -2 }, { -1034, 10, -2 }, { -101, 10, -2 }, { -263, 10, -2 }, { -135, 10, -2 }, { -14, 10, -2 }, { 6, 10, -2 }, { -168, 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 { 1371777, 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 { 3535, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 50, 111, 22, 8, 16, 130, 115, 60, 99, 122, 72, 98, 126, 53, 77, 95, 84, 134, 127, 6, 63, 107, 70, 38, 97, 55, 7, 19, 125, 79, 135, 65, 129, 64, 2, 69, 25, 109, 104, 78, 136, 35, 88, 121, 57, 27, 76, 1, 67, 87, 32, 68, 71, 120, 131, 93, 82, 42, 100, 73, 13, 110, 139, 74, 46, 114, 112, 138, 5, 21, 106, 119, 45, 105, 4, 86, 40, 96, 118, 18, 113, 102, 61, 17, 132, 81, 24, 117, 12, 80, 39, 92, 101, 14, 137, 15, 47, 43, 89, 124, 75, 128, 94, 48, 58, 66, 20, 90, 36, 83, 59, 51, 29, 123, 108, 31, 103, 116, 91, 30, 54, 33, 52, 56, 37, 41, 11, 28, 133, 34, 62, 23, 9, 85, 26, 44, 49, 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 { "35", "1 -0.57", "14 0.5", "15 0.57", "16 0.36", "18 0.57", "19 -0.14", "2 -0.57", "20 0.06", "21 0.48", "22 0.57", "23 -0.14", "24 -0.15", "25 -0.04", "26 -0.15", "27 -0.15", "28 -0.14", "29 0.14", "3 -0.28", "30 -0.15", "31 0.14", "32 -0.15", "33 -0.01", "4 -0.57", "45 0.37", "5 -0.73", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "61 0.15", "65 0.15", "66 0.15", "7 -0.73", "8 0.3" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 3 25 30 32 33 rings", "5 7 16 17 20 22 rings", "6 19 23 24 26 27 28 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }