PC-Compounds ::= { { id { id cid 56923421 }, 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 }, element { s, f, 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, 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, 1, 1, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 5, 6, 9, 33, 30, 16, 21, 10, 16, 50, 17, 20, 21, 23, 63, 11, 12, 39, 13, 40, 41, 14, 42, 43, 15, 44, 45, 15, 46, 47, 48, 49, 17, 18, 51, 19, 22, 24, 25, 27, 28, 23, 26, 52, 53, 54, 29, 55, 56, 57, 58, 29, 59, 30, 60, 31, 61, 62, 32, 32, 64, 65, 34, 35, 36, 66, 37, 67, 38, 68, 38, 69, 70 }, order { double, double, single, single, single, 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, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 16, bottom 18, below 51, 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 }, conformers { { x { { 38013, 10, -4 }, { -53659, 10, -4 }, { -6584, 10, -4 }, { -2701, 10, -4 }, { 36233, 10, -4 }, { 46205, 10, -4 }, { -2112, 10, -4 }, { -11394, 10, -4 }, { 22767, 10, -4 }, { 927, 10, -4 }, { 1576, 10, -3 }, { -3242, 10, -4 }, { 24799, 10, -4 }, { 5828, 10, -4 }, { 20522, 10, -4 }, { -564, 10, -3 }, { -878, 10, -3 }, { -20312, 10, -4 }, { -21247, 10, -4 }, { -25313, 10, -4 }, { -1032, 10, -4 }, { -30113, 10, -4 }, { 1303, 10, -3 }, { -31981, 10, -4 }, { -10876, 10, -4 }, { -40848, 10, -4 }, { -32998, 10, -4 }, { -30901, 10, -4 }, { -41782, 10, -4 }, { -46271, 10, -4 }, { -44174, 10, -4 }, { -5186, 10, -3 }, { 44705, 10, -4 }, { 52143, 10, -4 }, { 42519, 10, -4 }, { 57393, 10, -4 }, { 47768, 10, -4 }, { 55205, 10, -4 }, { -4952, 10, -4 }, { 17257, 10, -4 }, { 18831, 10, -4 }, { -13619, 10, -4 }, { -2879, 10, -4 }, { 24523, 10, -4 }, { 35174, 10, -4 }, { 2956, 10, -4 }, { 4424, 10, -4 }, { 22202, 10, -4 }, { 26767, 10, -4 }, { -947, 10, -4 }, { 265, 10, -4 }, { -29627, 10, -4 }, { 14677, 10, -4 }, { 1446, 10, -3 }, { -32855, 10, -4 }, { -13741, 10, -4 }, { -133, 10, -3 }, { -9508, 10, -4 }, { -48407, 10, -4 }, { -28993, 10, -4 }, { -25059, 10, -4 }, { -50122, 10, -4 }, { 21951, 10, -4 }, { -48533, 10, -4 }, { -62196, 10, -4 }, { 53902, 10, -4 }, { 36728, 10, -4 }, { 63168, 10, -4 }, { 46085, 10, -4 }, { 5929, 10, -3 } }, y { { -24552, 10, -4 }, { -7156, 10, -4 }, { 3388, 10, -4 }, { -34526, 10, -4 }, { -17373, 10, -4 }, { -36512, 10, -4 }, { 21496, 10, -4 }, { -13131, 10, -4 }, { -28025, 10, -4 }, { 31108, 10, -4 }, { 30594, 10, -4 }, { 45242, 10, -4 }, { 36407, 10, -4 }, { 51032, 10, -4 }, { 50514, 10, -4 }, { 8338, 10, -4 }, { 589, 10, -4 }, { 6718, 10, -4 }, { 5471, 10, -4 }, { -1698, 10, -3 }, { -22699, 10, -4 }, { 13704, 10, -4 }, { -17181, 10, -4 }, { 1121, 10, -3 }, { -1962, 10, -4 }, { 19445, 10, -4 }, { -1009, 10, -3 }, { -27552, 10, -4 }, { 18197, 10, -4 }, { -1377, 10, -3 }, { -31231, 10, -4 }, { -24339, 10, -4 }, { -13283, 10, -4 }, { -18101, 10, -4 }, { 422, 10, -4 }, { -9213, 10, -4 }, { 9309, 10, -4 }, { 4492, 10, -4 }, { 28298, 10, -4 }, { 36317, 10, -4 }, { 20284, 10, -4 }, { 45248, 10, -4 }, { 51824, 10, -4 }, { 29939, 10, -4 }, { 36544, 10, -4 }, { 61424, 10, -4 }, { 4556, 10, -3 }, { 57311, 10, -4 }, { 54094, 10, -4 }, { 24383, 10, -4 }, { 1322, 10, -4 }, { 15568, 10, -4 }, { -13409, 10, -4 }, { -9297, 10, -4 }, { 10346, 10, -4 }, { -3038, 10, -4 }, { 3392, 10, -4 }, { -1209, 10, -3 }, { 25007, 10, -4 }, { -2369, 10, -4 }, { -32951, 10, -4 }, { 22696, 10, -4 }, { -36125, 10, -4 }, { -39446, 10, -4 }, { -27197, 10, -4 }, { -28738, 10, -4 }, { 439, 10, -3 }, { -12964, 10, -4 }, { 19982, 10, -4 }, { 11413, 10, -4 } }, z { { -10207, 10, -4 }, { -22943, 10, -4 }, { -2043, 10, -3 }, { -5476, 10, -4 }, { -22685, 10, -4 }, { -9778, 10, -4 }, { -6589, 10, -4 }, { -69, 10, -4 }, { -3486, 10, -4 }, { -16956, 10, -4 }, { -2077, 10, -3 }, { -12754, 10, -4 }, { -9898, 10, -4 }, { -1896, 10, -4 }, { -5968, 10, -4 }, { -9216, 10, -4 }, { 3526, 10, -4 }, { 11124, 10, -4 }, { 24984, 10, -4 }, { -2359, 10, -4 }, { -2387, 10, -4 }, { 4073, 10, -4 }, { -124, 10, -3 }, { 31795, 10, -4 }, { 32747, 10, -4 }, { 10884, 10, -4 }, { -11742, 10, -4 }, { 4824, 10, -4 }, { 24746, 10, -4 }, { -1394, 10, -3 }, { 2625, 10, -4 }, { -6757, 10, -4 }, { 1654, 10, -4 }, { 12427, 10, -4 }, { 263, 10, -4 }, { 2181, 10, -3 }, { 9644, 10, -4 }, { 20418, 10, -4 }, { -25784, 10, -4 }, { -30015, 10, -4 }, { -229, 10, -2 }, { -9202, 10, -4 }, { -21529, 10, -4 }, { -105, 10, -3 }, { -13423, 10, -4 }, { 82, 10, -4 }, { 7499, 10, -4 }, { -14413, 10, -4 }, { 2295, 10, -4 }, { 3079, 10, -4 }, { 9625, 10, -4 }, { -6599, 10, -4 }, { 8887, 10, -4 }, { -8647, 10, -4 }, { 42593, 10, -4 }, { 43269, 10, -4 }, { 32525, 10, -4 }, { 28828, 10, -4 }, { 5417, 10, -4 }, { -18161, 10, -4 }, { 1223, 10, -3 }, { 30051, 10, -4 }, { 2788, 10, -4 }, { 8234, 10, -4 }, { -8465, 10, -4 }, { 13751, 10, -4 }, { -8026, 10, -4 }, { 30208, 10, -4 }, { 8573, 10, -4 }, { 27724, 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 "0364951D00000001" }, { 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 { 1053821, 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 { 50766, 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 17248932022440499745", "11763715 3 18191323601615619934", "12160290 23 17535191042878391084", "12608794 3 18333741204410380969", "12788726 201 17556599943015174969", "12977781 61 16736361004461177331", "133893 2 17970648482414988813", "13692114 37 17615123291845062165", "14028597 1 17408558437745323355", "140371 6 18268435800613907411", "14068700 675 18058712745534688111", "14955137 171 18047505294573999667", "15324884 4 17546760083172681889", "15351339 4 16969135424612229286", "15840311 113 17629493990872385961", "16114785 44 17980463577755939684", "17980427 23 18272090500450329437", "20764821 26 18335428911403539588", "21033648 144 18056754330721588374", "21033648 29 17983304728744764961", "2132832 1 18270965760026784273", "23559900 14 18192411164954951367", "3380486 145 18263366893454422005", "3493558 16 18130506417705257754", "404807 14 18335973164952714922", "460360 51 18041853920613229093", "469060 322 18336542733582718594", "508706 21 18122613969429581670", "5265222 85 16816871742556934388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74018, 10, -2 }, { 1148, 10, -2 }, { 612, 10, -2 }, { 268, 10, -2 }, { 616, 10, -2 }, { 675, 10, -2 }, { 176, 10, -2 }, { -84, 10, -1 }, { 308, 10, -2 }, { 273, 10, -2 }, { -307, 10, -2 }, { -101, 10, -2 }, { 78, 10, -2 }, { -202, 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 { 1570195, 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 { 4141, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 161, 34, 171, 172, 76, 99, 57, 91, 102, 175, 132, 180, 32, 121, 29, 115, 54, 47, 65, 38, 146, 122, 64, 112, 104, 127, 137, 151, 82, 153, 173, 149, 108, 90, 105, 12, 157, 170, 83, 86, 85, 140, 94, 88, 72, 97, 89, 156, 39, 183, 138, 181, 63, 109, 41, 51, 77, 144, 120, 125, 6, 130, 8, 179, 107, 128, 158, 150, 168, 15, 159, 164, 133, 136, 49, 154, 92, 50, 145, 116, 166, 169, 70, 11, 167, 16, 45, 53, 24, 93, 69, 68, 143, 78, 67, 60, 30, 129, 165, 59, 56, 126, 114, 111, 174, 7, 142, 100, 58, 119, 110, 33, 123, 96, 36, 160, 71, 55, 117, 18, 118, 155, 152, 148, 79, 48, 101, 42, 66, 35, 84, 135, 87, 177, 17, 73, 176, 139, 43, 131, 26, 113, 2, 23, 163, 44, 75, 40, 31, 81, 80, 5, 22, 147, 182, 106, 141, 37, 52, 61, 95, 28, 103, 27, 4, 74, 20, 162, 124, 13, 46, 10, 21, 25, 134, 178, 19, 62, 3, 14, 98, 9 } } } } }, 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 1.45", "10 0.3", "16 0.57", "17 0.5", "18 -0.14", "19 -0.14", "2 -0.19", "20 0.12", "21 0.57", "22 -0.15", "23 0.42", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "31 -0.15", "32 -0.15", "33 -0.01", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.65", "50 0.37", "52 0.15", "55 0.15", "59 0.15", "6 -0.65", "60 0.15", "61 0.15", "62 0.15", "63 0.42", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "8 -0.48", "9 -0.91" } }, { 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 { 122, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "6 10 11 12 13 14 15 rings", "6 18 19 22 24 26 29 rings", "6 20 27 28 30 31 32 rings", "6 33 34 35 36 37 38 rings" } } }, count { heavy-atom 38, 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 } } }