PC-Compounds ::= { { id { id cid 69246041 }, 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 }, element { cl, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 21, 14, 11, 12, 17, 7, 14, 34, 10, 15, 18, 13, 16, 41, 8, 9, 24, 11, 25, 26, 12, 27, 28, 13, 14, 29, 30, 31, 32, 33, 35, 36, 16, 37, 38, 39, 40, 42, 43, 44, 19, 20, 21, 45, 22, 46, 23, 23, 47, 48 }, order { 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, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 14, below 29, 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 }, conformers { { x { { -15289, 10, -4 }, { 16741, 10, -4 }, { -37366, 10, -4 }, { -1407, 10, -4 }, { 20553, 10, -4 }, { 42536, 10, -4 }, { -11569, 10, -4 }, { -2256, 10, -3 }, { -17661, 10, -4 }, { 20353, 10, -4 }, { -31597, 10, -4 }, { -26863, 10, -4 }, { 34518, 10, -4 }, { 11908, 10, -4 }, { 29537, 10, -4 }, { 43374, 10, -4 }, { -46372, 10, -4 }, { 9513, 10, -4 }, { 3326, 10, -4 }, { 4715, 10, -4 }, { -766, 10, -3 }, { -6272, 10, -4 }, { -12458, 10, -4 }, { -6692, 10, -4 }, { -28703, 10, -4 }, { -18158, 10, -4 }, { -978, 10, -3 }, { -23463, 10, -4 }, { 16097, 10, -4 }, { -39652, 10, -4 }, { -26005, 10, -4 }, { -20971, 10, -4 }, { -31411, 10, -4 }, { -434, 10, -3 }, { 34061, 10, -4 }, { 39617, 10, -4 }, { 2533, 10, -3 }, { 30769, 10, -4 }, { 48371, 10, -4 }, { 49548, 10, -4 }, { 5192, 10, -3 }, { -5107, 10, -3 }, { -54499, 10, -4 }, { -41171, 10, -4 }, { 6799, 10, -4 }, { 9479, 10, -4 }, { -9986, 10, -4 }, { -21009, 10, -4 } }, y { { -35646, 10, -4 }, { 23218, 10, -4 }, { 10261, 10, -4 }, { 16267, 10, -4 }, { -5986, 10, -4 }, { 11757, 10, -4 }, { 24266, 10, -4 }, { 28258, 10, -4 }, { 16866, 10, -4 }, { 7413, 10, -4 }, { 16441, 10, -4 }, { 5431, 10, -4 }, { 13042, 10, -4 }, { 16458, 10, -4 }, { -8018, 10, -4 }, { -2251, 10, -4 }, { -661, 10, -4 }, { -14427, 10, -4 }, { -2015, 10, -3 }, { -1713, 10, -3 }, { -28576, 10, -4 }, { -25554, 10, -4 }, { -31279, 10, -4 }, { 33376, 10, -4 }, { 36172, 10, -4 }, { 32445, 10, -4 }, { 12886, 10, -4 }, { 23974, 10, -4 }, { 7118, 10, -4 }, { 20228, 10, -4 }, { 9075, 10, -4 }, { -2439, 10, -4 }, { 1075, 10, -4 }, { 9904, 10, -4 }, { 23635, 10, -4 }, { 7839, 10, -4 }, { -3287, 10, -4 }, { -18715, 10, -4 }, { -8108, 10, -4 }, { -3025, 10, -4 }, { 1533, 10, -3 }, { -4948, 10, -4 }, { 3026, 10, -4 }, { -8689, 10, -4 }, { -18035, 10, -4 }, { -12964, 10, -4 }, { -27689, 10, -4 }, { -37825, 10, -4 } }, z { { -19275, 10, -4 }, { -9324, 10, -4 }, { -1448, 10, -4 }, { 3492, 10, -4 }, { 2155, 10, -4 }, { -2352, 10, -4 }, { -2971, 10, -4 }, { 6903, 10, -4 }, { -14903, 10, -4 }, { 8232, 10, -4 }, { 10564, 10, -4 }, { -10515, 10, -4 }, { 9821, 10, -4 }, { -28, 10, -3 }, { -927, 10, -3 }, { -6373, 10, -4 }, { 2235, 10, -4 }, { 3851, 10, -4 }, { -7264, 10, -4 }, { 16667, 10, -4 }, { -5564, 10, -4 }, { 18368, 10, -4 }, { 7253, 10, -4 }, { -6652, 10, -4 }, { 2412, 10, -4 }, { 16034, 10, -4 }, { -2141, 10, -3 }, { -20933, 10, -4 }, { 1834, 10, -3 }, { 16976, 10, -4 }, { 16474, 10, -4 }, { -5705, 10, -4 }, { -19494, 10, -4 }, { 10839, 10, -4 }, { 12616, 10, -4 }, { 18034, 10, -4 }, { -18234, 10, -4 }, { -11386, 10, -4 }, { 1445, 10, -4 }, { -15389, 10, -4 }, { -583, 10, -4 }, { -6687, 10, -4 }, { 8592, 10, -4 }, { 7587, 10, -4 }, { -17346, 10, -4 }, { 25499, 10, -4 }, { 28348, 10, -4 }, { 873, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04209C5900000001" }, { 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 { 528846, 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 { 45674, 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 { "10064457 181 18272092694767505201", "10119406 146 18120953702883316454", "104564 63 17687192297330682588", "11578080 2 17201629185313874602", "116883 192 18124875917760318446", "12422481 6 17977698568859553427", "12553582 1 16897921662276706999", "12715332 25 18341328895203779046", "13140716 1 18120647191681790152", "14178342 30 18121770630330116945", "14223421 5 18048317748005229757", "15209289 33 18342741767160291432", "17357779 13 17907566279119981358", "17492 54 18260271823850611653", "19591789 44 18266741285949697278", "20645477 70 17904754488801898901", "21041028 32 17831027092798685171", "21197605 99 18120951752888744211", "21524375 3 18336545997773772090", "23419403 2 17125414182823354518", "238 59 17974257981726204029", "2871803 45 18337103463259697717", "3052486 1 18041565857162000010", "35225 105 17603859048552158075", "469060 322 17241033427195776079", "5171179 24 16978153588265343504", "6287921 2 18057047908921238303", "6438718 38 18198060476545962775", "81228 2 18118956125670914984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44941, 10, -2 }, { 651, 10, -2 }, { 429, 10, -2 }, { 154, 10, -2 }, { 136, 10, -2 }, { 248, 10, -2 }, { -5, 10, -2 }, { -339, 10, -2 }, { 43, 10, -2 }, { -236, 10, -2 }, { 4, 10, -1 }, { -36, 10, -2 }, { 91, 10, -2 }, { -26, 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 { 92866, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2565, 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, 189, 111, 125, 98, 11, 62, 263, 187, 255, 69, 253, 152, 248, 81, 50, 193, 211, 85, 206, 240, 157, 216, 224, 124, 148, 237, 17, 34, 260, 172, 93, 182, 252, 129, 268, 179, 100, 137, 227, 140, 155, 18, 160, 188, 149, 229, 177, 78, 145, 266, 186, 128, 14, 127, 66, 210, 108, 213, 56, 112, 77, 234, 194, 133, 94, 230, 272, 113, 84, 212, 214, 215, 80, 123, 8, 198, 217, 150, 161, 30, 200, 57, 244, 208, 131, 74, 256, 90, 247, 269, 22, 146, 70, 32, 89, 219, 223, 20, 42, 88, 3, 122, 170, 190, 25, 68, 92, 33, 162, 114, 117, 51, 35, 250, 233, 236, 163, 238, 95, 31, 37, 121, 143, 242, 28, 135, 118, 45, 120, 243, 63, 158, 249, 273, 171, 126, 205, 235, 97, 239, 106, 254, 138, 87, 41, 164, 167, 21, 270, 134, 232, 201, 119, 245, 195, 207, 49, 209, 60, 183, 173, 192, 168, 199, 154, 12, 4, 166, 48, 178, 196, 130, 9, 267, 142, 72, 96, 197, 264, 65, 82, 221, 5, 107, 202, 109, 76, 226, 86, 203, 19, 23, 103, 55, 147, 26, 101, 222, 24, 261, 110, 99, 54, 40, 246, 181, 102, 259, 83, 15, 241, 228, 39, 105, 104, 79, 116, 251, 153, 265, 191, 132, 231, 151, 159, 29, 220, 43, 257, 175, 36, 7, 141, 58, 46, 218, 44, 156, 271, 2, 91, 38, 262, 185, 10, 73, 115, 184, 16, 61, 136, 52, 67, 225, 258, 75, 139, 6, 64, 204, 169, 71, 174, 144, 53, 165, 13, 27, 176, 180, 59, 47 } } } } }, 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 { "27", "1 -0.18", "10 0.43", "11 0.27", "12 0.27", "13 0.27", "14 0.57", "15 0.37", "16 0.27", "17 0.27", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "3 -0.81", "34 0.37", "4 -0.73", "41 0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.84", "6 -0.9", "7 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 { 64, 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 { "9", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 cation", "1 6 cation", "1 6 donor", "6 18 19 20 21 22 23 rings", "6 3 7 8 9 11 12 rings", "6 5 6 10 13 15 16 rings" } } }, count { heavy-atom 23, 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 } } }