PC-Compounds ::= { { id { id cid 69312802 }, 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 }, element { cl, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 20, 12, 14, 30, 9, 31, 32, 12, 15, 13, 20, 34, 20, 37, 38, 9, 10, 21, 22, 12, 23, 11, 24, 25, 13, 26, 27, 28, 29, 15, 16, 17, 18, 33, 19, 35, 19, 36 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 8, bottom 12, below 23, 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 }, conformers { { x { { 50193, 10, -4 }, { -4481, 10, -3 }, { 14719, 10, -4 }, { 184, 10, -3 }, { 10637, 10, -4 }, { -34035, 10, -4 }, { -26935, 10, -4 }, { -1672, 10, -3 }, { -234, 10, -3 }, { -22255, 10, -4 }, { -36436, 10, -4 }, { 7637, 10, -4 }, { -42106, 10, -4 }, { 22828, 10, -4 }, { 20096, 10, -4 }, { 32036, 10, -4 }, { 26861, 10, -4 }, { 38677, 10, -4 }, { 36151, 10, -4 }, { -36039, 10, -4 }, { -2335, 10, -3 }, { -16987, 10, -4 }, { -2513, 10, -4 }, { -22256, 10, -4 }, { -15697, 10, -4 }, { -36349, 10, -4 }, { -42987, 10, -4 }, { -52303, 10, -4 }, { -42494, 10, -4 }, { 14108, 10, -4 }, { 1077, 10, -3 }, { -4837, 10, -4 }, { 33891, 10, -4 }, { -26459, 10, -4 }, { 24965, 10, -4 }, { 41396, 10, -4 }, { -19758, 10, -4 }, { -27158, 10, -4 } }, y { { -25906, 10, -4 }, { -22767, 10, -4 }, { 12429, 10, -4 }, { 40941, 10, -4 }, { 11849, 10, -4 }, { -13812, 10, -4 }, { -33705, 10, -4 }, { 2518, 10, -3 }, { 28916, 10, -4 }, { 1316, 10, -3 }, { 9682, 10, -4 }, { 17678, 10, -4 }, { -201, 10, -3 }, { 2554, 10, -4 }, { 2387, 10, -4 }, { -5986, 10, -4 }, { -6778, 10, -4 }, { -15043, 10, -4 }, { -15449, 10, -4 }, { -23319, 10, -4 }, { 33785, 10, -4 }, { 22913, 10, -4 }, { 31498, 10, -4 }, { 15446, 10, -4 }, { 4515, 10, -4 }, { 7218, 10, -4 }, { 1838, 10, -3 }, { -4178, 10, -4 }, { 402, 10, -4 }, { 15284, 10, -4 }, { 44223, 10, -4 }, { 48459, 10, -4 }, { -5554, 10, -4 }, { -15303, 10, -4 }, { -7171, 10, -4 }, { -22551, 10, -4 }, { -33977, 10, -4 }, { -4139, 10, -3 } }, z { { 10161, 10, -4 }, { -10841, 10, -4 }, { 10567, 10, -4 }, { -5103, 10, -4 }, { -11273, 10, -4 }, { 7734, 10, -4 }, { -1467, 10, -4 }, { -1965, 10, -4 }, { 2215, 10, -4 }, { 5801, 10, -4 }, { 1247, 10, -4 }, { 118, 10, -4 }, { 9207, 10, -4 }, { 5588, 10, -4 }, { -806, 10, -3 }, { 11668, 10, -4 }, { -16287, 10, -4 }, { 3331, 10, -4 }, { -10402, 10, -4 }, { -2238, 10, -4 }, { -367, 10, -4 }, { -12709, 10, -4 }, { 12886, 10, -4 }, { 16528, 10, -4 }, { 4317, 10, -4 }, { -9441, 10, -4 }, { 2522, 10, -4 }, { 5847, 10, -4 }, { 19881, 10, -4 }, { 20251, 10, -4 }, { -1436, 10, -4 }, { -3428, 10, -4 }, { 22348, 10, -4 }, { 1433, 10, -3 }, { -26966, 10, -4 }, { -16759, 10, -4 }, { 5697, 10, -4 }, { -8086, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421A12200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 18223, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45831, 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 { "10764073 3 11318756022675141612", "11056379 131 18051422773221614692", "12363563 72 18410578392078053701", "12523318 42 18049990113817734232", "12553582 1 18337965553342572415", "12596599 1 18130522876352453243", "12596602 18 13685714101185094421", "12633257 1 18129678438769332835", "12990986 174 18410292488774172914", "14844126 61 18191584138304547833", "14863182 85 17254846785138809181", "15537594 2 18189919606807491835", "19026451 147 17552052410115242511", "20291156 8 18408891754184047497", "20403669 9 18341897381248803615", "20621476 51 18342449366098458119", "20621476 91 18340187640873295418", "20775530 9 18127700528972952475", "21452121 199 18409167744377232028", "21634736 98 18187662305082840260", "21864079 5 9078851670702795643", "23559900 14 18264201410248631584", "238918 7 17844526608876018422", "463206 1 18261114062817113291", "602551 16 18196938773280721018", "88748 71 18262242239399383883", "9795274 37 17975419332314602659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38269, 10, -2 }, { 953, 10, -2 }, { 419, 10, -2 }, { 123, 10, -2 }, { 31, 10, -2 }, { 74, 10, -2 }, { -17, 10, -2 }, { -971, 10, -2 }, { 141, 10, -2 }, { -328, 10, -2 }, { -47, 10, -2 }, { 84, 10, -2 }, { -28, 10, -2 }, { -88, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 788224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2211, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 60, 164, 125, 116, 12, 16, 150, 144, 46, 111, 62, 197, 43, 170, 243, 140, 142, 207, 246, 208, 156, 45, 200, 176, 191, 186, 79, 254, 177, 124, 34, 152, 168, 68, 188, 250, 120, 75, 37, 147, 173, 32, 229, 20, 109, 198, 56, 78, 220, 214, 134, 133, 154, 9, 86, 161, 22, 101, 179, 192, 26, 193, 174, 80, 115, 14, 65, 112, 96, 227, 199, 17, 35, 146, 136, 50, 52, 182, 100, 135, 122, 97, 23, 128, 138, 10, 48, 91, 153, 223, 24, 11, 201, 4, 126, 234, 55, 71, 211, 2, 210, 151, 13, 204, 33, 139, 187, 51, 82, 25, 166, 232, 121, 163, 61, 149, 93, 131, 180, 230, 39, 69, 190, 53, 95, 5, 145, 27, 66, 106, 167, 74, 160, 77, 21, 73, 84, 42, 148, 209, 231, 219, 113, 205, 85, 247, 99, 64, 162, 158, 44, 47, 58, 6, 245, 49, 104, 185, 157, 253, 127, 3, 31, 94, 181, 19, 202, 169, 76, 165, 117, 228, 195, 235, 40, 102, 171, 70, 107, 81, 88, 240, 129, 18, 108, 123, 130, 38, 206, 87, 242, 175, 110, 29, 98, 103, 249, 244, 215, 218, 90, 63, 233, 236, 72, 143, 114, 59, 225, 7, 141, 118, 36, 252, 8, 216, 119, 237, 189, 222, 251, 89, 213, 238, 92, 224, 105, 241, 41, 83, 30, 239, 178, 203, 217, 15, 248, 137, 184, 57, 54, 212, 159, 155, 194, 221, 226, 67, 28, 196, 183, 132, 172 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "12 0.01", "13 0.3", "14 -0.15", "15 0.23", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.57", "20 0.69", "3 0.03", "30 0.27", "31 0.36", "32 0.36", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.37", "38 0.37", "4 -0.99", "5 -0.57", "6 -0.73", "7 -0.8", "9 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 6 donor", "1 7 donor", "3 3 5 12 cation", "5 3 5 12 14 15 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }