PC-Compounds ::= { { id { id cid 60158624 }, 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 }, element { br, s, 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, 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, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 20, 4, 5, 7, 18, 17, 26, 17, 11, 13, 10, 22, 23, 10, 19, 12, 17, 35, 15, 16, 36, 14, 37, 38, 19, 39, 40, 41, 42, 43, 44, 45, 46, 20, 21, 22, 24, 25, 47, 48, 28, 49, 50, 27, 51, 27, 52, 53, 54, 55, 56, 29, 30, 32, 57, 33, 58, 32, 33, 34, 59, 60, 61, 62, 63 }, order { single, double, double, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 17, below 35, 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 }, conformers { { x { { 41837, 10, -4 }, { 30607, 10, -4 }, { 24724, 10, -4 }, { 45042, 10, -4 }, { 24818, 10, -4 }, { 46703, 10, -4 }, { 2403, 10, -3 }, { -31278, 10, -4 }, { -16139, 10, -4 }, { -29208, 10, -4 }, { 30444, 10, -4 }, { 41767, 10, -4 }, { 9231, 10, -4 }, { 482, 10, -3 }, { 48878, 10, -4 }, { 36652, 10, -4 }, { 35227, 10, -4 }, { 24297, 10, -4 }, { -10127, 10, -4 }, { 2868, 10, -3 }, { 146, 10, -2 }, { -19625, 10, -4 }, { -44582, 10, -4 }, { 23368, 10, -4 }, { 9289, 10, -4 }, { 27767, 10, -4 }, { 13672, 10, -4 }, { -52588, 10, -4 }, { -58334, 10, -4 }, { -54272, 10, -4 }, { -67444, 10, -4 }, { -65761, 10, -4 }, { -617, 10, -2 }, { -75393, 10, -4 }, { 2322, 10, -3 }, { 4944, 10, -3 }, { 4469, 10, -4 }, { 5529, 10, -4 }, { 9348, 10, -4 }, { 8245, 10, -4 }, { 54815, 10, -4 }, { 55817, 10, -4 }, { 4167, 10, -3 }, { 45048, 10, -4 }, { 3083, 10, -3 }, { 30271, 10, -4 }, { 10913, 10, -4 }, { -1911, 10, -3 }, { -49675, 10, -4 }, { -43718, 10, -4 }, { 26649, 10, -4 }, { 1729, 10, -4 }, { 18798, 10, -4 }, { 35816, 10, -4 }, { 3052, 10, -3 }, { 9531, 10, -4 }, { -57154, 10, -4 }, { -49833, 10, -4 }, { -70185, 10, -4 }, { -62924, 10, -4 }, { -68879, 10, -4 }, { -80267, 10, -4 }, { -83314, 10, -4 } }, y { { 21309, 10, -4 }, { 4455, 10, -4 }, { -24648, 10, -4 }, { 5047, 10, -4 }, { 43, 10, -3 }, { -27489, 10, -4 }, { -5227, 10, -4 }, { 151, 10, -3 }, { -13312, 10, -4 }, { -11016, 10, -4 }, { -18285, 10, -4 }, { -1684, 10, -3 }, { -5893, 10, -4 }, { -1347, 10, -4 }, { -3003, 10, -3 }, { -10383, 10, -4 }, { -23966, 10, -4 }, { 20567, 10, -4 }, { -2028, 10, -4 }, { 27916, 10, -4 }, { 25869, 10, -4 }, { 7569, 10, -4 }, { 7011, 10, -4 }, { 40569, 10, -4 }, { 38523, 10, -4 }, { -2998, 10, -3 }, { 45872, 10, -4 }, { 2113, 10, -4 }, { -10596, 10, -4 }, { 10301, 10, -4 }, { -6927, 10, -4 }, { -15115, 10, -4 }, { 5782, 10, -4 }, { -11762, 10, -4 }, { -25507, 10, -4 }, { -10134, 10, -4 }, { 475, 10, -4 }, { -15997, 10, -4 }, { -7741, 10, -4 }, { 888, 10, -3 }, { -33832, 10, -4 }, { -28697, 10, -4 }, { -37763, 10, -4 }, { -7845, 10, -4 }, { -1352, 10, -4 }, { -1741, 10, -3 }, { 20429, 10, -4 }, { 17674, 10, -4 }, { 4444, 10, -4 }, { 17944, 10, -4 }, { 46452, 10, -4 }, { 42649, 10, -4 }, { -29182, 10, -4 }, { -24273, 10, -4 }, { -40532, 10, -4 }, { 5572, 10, -3 }, { -17061, 10, -4 }, { 20215, 10, -4 }, { -25037, 10, -4 }, { 12246, 10, -4 }, { -16976, 10, -4 }, { -3437, 10, -4 }, { -1862, 10, -3 } }, z { { -14663, 10, -4 }, { 12109, 10, -4 }, { 18541, 10, -4 }, { 10722, 10, -4 }, { 24794, 10, -4 }, { 12222, 10, -4 }, { -578, 10, -4 }, { -18761, 10, -4 }, { -22486, 10, -4 }, { -23136, 10, -4 }, { -3373, 10, -4 }, { -13721, 10, -4 }, { -1781, 10, -4 }, { -15666, 10, -4 }, { -16934, 10, -4 }, { -26638, 10, -4 }, { 9822, 10, -4 }, { 8332, 10, -4 }, { -17642, 10, -4 }, { -2682, 10, -4 }, { 16842, 10, -4 }, { -15196, 10, -4 }, { -18206, 10, -4 }, { -5186, 10, -4 }, { 1434, 10, -3 }, { 31468, 10, -4 }, { 3325, 10, -4 }, { -6396, 10, -4 }, { -6657, 10, -4 }, { 4769, 10, -4 }, { 15417, 10, -4 }, { 4249, 10, -4 }, { 15675, 10, -4 }, { 27074, 10, -4 }, { -7397, 10, -4 }, { -9666, 10, -4 }, { 5755, 10, -4 }, { 34, 10, -3 }, { -23311, 10, -4 }, { -17623, 10, -4 }, { -8601, 10, -4 }, { -25313, 10, -4 }, { -19804, 10, -4 }, { -33207, 10, -4 }, { -25095, 10, -4 }, { -32123, 10, -4 }, { 25485, 10, -4 }, { -11391, 10, -4 }, { -27578, 10, -4 }, { -1806, 10, -3 }, { -13718, 10, -4 }, { 20956, 10, -4 }, { 37668, 10, -4 }, { 36199, 10, -4 }, { 30601, 10, -4 }, { 1374, 10, -4 }, { -15311, 10, -4 }, { 5108, 10, -4 }, { 393, 10, -3 }, { 24325, 10, -4 }, { 34158, 10, -4 }, { 32261, 10, -4 }, { 23882, 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 "0395F2A000000001" }, { 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 { 770978, 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 { 40616, 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 { "11421498 54 18121223078551720422", "12422481 6 17274820195578188329", "13782708 43 17821727213387883659", "14950920 106 18411138035597727947", "21585480 29 17828775268117627611", "22033318 11 17772498753818707217", "22121540 332 17683261504812828722", "249057 25 17060329743986008141", "2838139 119 14189290406081387791", "437795 51 18187655742578365300", "44317340 157 10879720914277552749", "6086070 43 18195219184571706989", "86090 222 17385724738089853369" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66609, 10, -2 }, { 1612, 10, -2 }, { 457, 10, -2 }, { 298, 10, -2 }, { 3687, 10, -2 }, { 388, 10, -2 }, { -56, 10, -2 }, { -771, 10, -2 }, { -459, 10, -2 }, { -814, 10, -2 }, { -171, 10, -2 }, { 6, 10, -2 }, { -17, 10, -1 }, { 18, 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 { 1372499, 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 { 3892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 298, 194, 322, 68, 135, 160, 66, 38, 256, 238, 277, 260, 265, 101, 212, 25, 199, 228, 251, 174, 304, 129, 281, 299, 89, 78, 134, 224, 55, 295, 293, 178, 236, 108, 127, 302, 143, 182, 280, 170, 20, 158, 291, 177, 150, 205, 227, 294, 231, 85, 168, 309, 317, 246, 141, 76, 132, 211, 43, 282, 173, 54, 249, 325, 163, 153, 289, 120, 275, 201, 63, 326, 24, 193, 187, 268, 96, 270, 284, 117, 318, 296, 233, 111, 287, 156, 269, 253, 147, 313, 8, 44, 273, 49, 232, 258, 67, 314, 180, 152, 312, 27, 266, 217, 82, 179, 245, 77, 263, 241, 219, 151, 323, 222, 118, 136, 74, 218, 83, 286, 71, 202, 148, 204, 28, 215, 26, 230, 42, 285, 243, 250, 189, 185, 167, 14, 164, 297, 328, 300, 188, 244, 267, 235, 329, 39, 137, 86, 79, 100, 81, 221, 247, 274, 166, 123, 264, 334, 292, 207, 159, 216, 332, 331, 119, 32, 276, 261, 288, 203, 310, 278, 327, 145, 316, 10, 303, 283, 52, 234, 73, 133, 56, 184, 36, 197, 30, 240, 210, 279, 154, 225, 195, 107, 53, 209, 198, 142, 139, 239, 37, 229, 103, 308, 157, 3, 58, 171, 113, 330, 172, 252, 48, 18, 72, 60, 169, 175, 192, 88, 324, 34, 257, 254, 307, 220, 115, 242, 102, 301, 70, 262, 126, 84, 124, 248, 29, 191, 40, 214, 131, 305, 130, 65, 33, 146, 90, 13, 183, 321, 61, 272, 12, 138, 105, 161, 206, 45, 223, 75, 94, 335, 271, 99, 93, 190, 237, 155, 31, 315, 186, 106, 181, 320, 140, 69, 59, 22, 176, 64, 213, 112, 128, 333, 95, 165, 306, 50, 196, 144, 9, 104, 122, 121, 319, 98, 200, 16, 5, 47, 80, 87, 35, 226, 109, 259, 116, 17, 114, 15, 46, 11, 21, 4, 62, 97, 6, 91, 162, 51, 149, 2, 255, 311, 19, 208, 92, 290, 57, 7, 110, 23, 125, 41 } } } } }, 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 { "40", "1 -0.11", "10 -0.42", "11 0.42", "13 0.36", "14 0.18", "17 0.66", "18 -0.01", "19 0.05", "2 1.45", "20 0.11", "21 -0.15", "22 -0.3", "23 0.4", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 0.14", "4 -0.65", "47 0.15", "48 0.15", "5 -0.65", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.85", "8 0.31", "9 -0.23" } }, { 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 { "8", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 12 15 16 hydrophobe", "5 8 9 10 19 22 rings", "6 18 20 21 24 25 27 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, 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 1 } } }