PC-Compounds ::= { { id { id cid 51899922 }, 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 }, element { s, o, 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, 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, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 15, 25, 20, 22, 21, 22, 28, 31, 27, 10, 15, 21, 15, 19, 16, 27, 47, 11, 12, 13, 18, 17, 32, 14, 33, 17, 23, 22, 24, 34, 35, 36, 37, 38, 20, 25, 39, 40, 26, 41, 42, 43, 44, 45, 46, 48, 49, 50, 51, 28, 29, 30, 52, 31, 53, 54 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 9, top 22, bottom 24, below 34, 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 }, conformers { { x { { -15857, 10, -4 }, { 29717, 10, -4 }, { -31585, 10, -4 }, { 48576, 10, -4 }, { 21599, 10, -4 }, { 38125, 10, -4 }, { -21914, 10, -4 }, { 479, 10, -4 }, { 42073, 10, -4 }, { -32327, 10, -4 }, { -45764, 10, -4 }, { -28584, 10, -4 }, { -55459, 10, -4 }, { -51717, 10, -4 }, { -11844, 10, -4 }, { 50819, 10, -4 }, { -3828, 10, -3 }, { -50061, 10, -4 }, { 7346, 10, -4 }, { 2173, 10, -3 }, { -22931, 10, -4 }, { 43102, 10, -4 }, { -62083, 10, -4 }, { 60876, 10, -4 }, { 16, 10, -3 }, { -12195, 10, -4 }, { 36373, 10, -4 }, { 27371, 10, -4 }, { 23501, 10, -4 }, { 14793, 10, -4 }, { 1396, 10, -3 }, { -18174, 10, -4 }, { -65942, 10, -4 }, { 56096, 10, -4 }, { -35237, 10, -4 }, { -52668, 10, -4 }, { -42514, 10, -4 }, { -58966, 10, -4 }, { 25076, 10, -4 }, { 22805, 10, -4 }, { -71499, 10, -4 }, { -58928, 10, -4 }, { -63937, 10, -4 }, { 55869, 10, -4 }, { 66637, 10, -4 }, { 67912, 10, -4 }, { 39574, 10, -4 }, { 341, 10, -3 }, { -2631, 10, -4 }, { -11401, 10, -4 }, { -14932, 10, -4 }, { 26483, 10, -4 }, { 975, 10, -3 }, { 8647, 10, -4 } }, y { { 19257, 10, -4 }, { 15298, 10, -4 }, { 5449, 10, -4 }, { 2805, 10, -3 }, { -31148, 10, -4 }, { -982, 10, -3 }, { 9796, 10, -4 }, { 17874, 10, -4 }, { -7343, 10, -4 }, { 1691, 10, -4 }, { 5374, 10, -4 }, { -9801, 10, -4 }, { -2433, 10, -4 }, { -13924, 10, -4 }, { 15294, 10, -4 }, { 4056, 10, -4 }, { -17607, 10, -4 }, { 17625, 10, -4 }, { 23397, 10, -4 }, { 27178, 10, -4 }, { 10671, 10, -4 }, { 17168, 10, -4 }, { -22262, 10, -4 }, { 3958, 10, -4 }, { 2493, 10, -3 }, { 1901, 10, -3 }, { -13416, 10, -4 }, { -24907, 10, -4 }, { -30838, 10, -4 }, { -41403, 10, -4 }, { -41173, 10, -4 }, { -12892, 10, -4 }, { 417, 10, -4 }, { 3418, 10, -4 }, { -2654, 10, -3 }, { 15219, 10, -4 }, { 25544, 10, -4 }, { 21963, 10, -4 }, { 33796, 10, -4 }, { 32384, 10, -4 }, { -22119, 10, -4 }, { -32729, 10, -4 }, { -185, 10, -2 }, { 4863, 10, -4 }, { -5357, 10, -4 }, { 12306, 10, -4 }, { -10548, 10, -4 }, { 28966, 10, -4 }, { 1373, 10, -3 }, { 2887, 10, -3 }, { 20568, 10, -4 }, { -28034, 10, -4 }, { -48317, 10, -4 }, { -47142, 10, -4 } }, z { { 16619, 10, -4 }, { 5192, 10, -4 }, { -28541, 10, -4 }, { 2006, 10, -4 }, { -14327, 10, -4 }, { -18097, 10, -4 }, { -7069, 10, -4 }, { -3367, 10, -4 }, { 4624, 10, -4 }, { -442, 10, -4 }, { -1115, 10, -4 }, { 6524, 10, -4 }, { 5178, 10, -4 }, { 12146, 10, -4 }, { 412, 10, -4 }, { 3598, 10, -4 }, { 12817, 10, -4 }, { -8516, 10, -4 }, { 7269, 10, -4 }, { 5275, 10, -4 }, { -21445, 10, -4 }, { 3457, 10, -4 }, { 18887, 10, -4 }, { 15005, 10, -4 }, { 1894, 10, -3 }, { -28126, 10, -4 }, { -6484, 10, -4 }, { -3723, 10, -4 }, { 8069, 10, -4 }, { 4482, 10, -4 }, { -9247, 10, -4 }, { 7045, 10, -4 }, { 4662, 10, -4 }, { -5993, 10, -4 }, { 18207, 10, -4 }, { -1886, 10, -3 }, { -8345, 10, -4 }, { -3808, 10, -4 }, { 1335, 10, -3 }, { -4314, 10, -4 }, { 13293, 10, -4 }, { 19574, 10, -4 }, { 28997, 10, -4 }, { 24715, 10, -4 }, { 15072, 10, -4 }, { 14134, 10, -4 }, { 13928, 10, -4 }, { 28425, 10, -4 }, { -27922, 10, -4 }, { -23479, 10, -4 }, { -38615, 10, -4 }, { 18069, 10, -4 }, { 11076, 10, -4 }, { -16516, 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 "0317EE1200000016" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 898021, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40604, 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 { "10864689 126 18267311940858650775", "11828532 37 16082788147764920563", "12128747 34 18341333284913992025", "12596602 18 16200146650841283184", "13402501 40 18334860545158754138", "13583140 156 18130504219326249033", "13617811 41 16877941612677640965", "14251757 17 18115863001856555625", "14840074 17 17203610380512686117", "14904385 45 18051986817954119387", "14910302 57 17750795446089035791", "15537594 2 17632578279416660292", "161222 619 18270973426258921863", "19301679 30 17969519280712329299", "20511986 3 17131536293579178777", "20764821 26 18197474377024829694", "21033650 10 16300079983227855364", "21197605 99 18195533816163854842", "21315759 227 18335698282887855978", "21623969 137 18412545444160634880", "21987440 362 14643267564098845236", "23559900 14 18264767649534857418", "25265897 201 13987992851743606491", "392239 28 18343867731639447138", "4394409 98 16021107318508328942", "463206 1 18130499855132405002", "5265222 85 18048888681844457764", "5309563 4 18341336612674246168", "86090 222 18339658826892999354" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59753, 10, -2 }, { 1314, 10, -2 }, { 468, 10, -2 }, { 209, 10, -2 }, { 19, 10, -1 }, { 422, 10, -2 }, { -124, 10, -2 }, { 19, 10, -1 }, { 406, 10, -2 }, { -352, 10, -2 }, { 24, 10, -2 }, { 155, 10, -2 }, { -61, 10, -2 }, { 323, 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 { 1260059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3374, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 22, 213, 230, 249, 120, 183, 30, 142, 89, 199, 45, 253, 152, 147, 212, 17, 62, 250, 14, 288, 246, 185, 113, 191, 266, 289, 223, 7, 174, 269, 24, 132, 281, 47, 222, 206, 276, 66, 126, 265, 214, 119, 180, 60, 255, 78, 186, 71, 107, 135, 3, 133, 131, 254, 156, 12, 219, 21, 29, 127, 153, 224, 200, 232, 267, 84, 170, 221, 88, 38, 182, 99, 139, 121, 217, 85, 140, 273, 144, 268, 57, 20, 236, 87, 161, 82, 26, 293, 31, 175, 245, 137, 229, 108, 197, 146, 155, 122, 160, 243, 205, 226, 76, 148, 103, 16, 208, 207, 296, 260, 94, 163, 242, 244, 168, 235, 18, 272, 188, 228, 166, 149, 27, 54, 204, 198, 190, 93, 105, 237, 291, 201, 251, 43, 44, 67, 59, 74, 56, 125, 234, 202, 231, 19, 123, 181, 109, 114, 248, 262, 211, 86, 209, 193, 151, 192, 141, 28, 280, 40, 283, 238, 187, 259, 157, 116, 275, 130, 81, 55, 258, 95, 129, 4, 256, 69, 34, 39, 240, 97, 49, 79, 194, 286, 203, 136, 52, 162, 227, 279, 210, 150, 118, 104, 37, 106, 64, 9, 171, 36, 41, 51, 264, 278, 1, 143, 165, 68, 98, 145, 257, 218, 285, 225, 158, 287, 233, 101, 270, 167, 292, 176, 42, 195, 274, 35, 138, 11, 75, 65, 184, 241, 177, 50, 159, 70, 128, 92, 91, 164, 178, 73, 271, 46, 290, 63, 33, 48, 117, 112, 15, 220, 277, 115, 100, 80, 83, 154, 179, 263, 61, 110, 261, 77, 169, 247, 239, 252, 5, 90, 102, 215, 96, 6, 8, 172, 53, 216, 294, 173, 2, 282, 32, 295, 13, 111, 124, 58, 189, 23, 10, 196, 284, 25, 72, 134 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.12", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.44", "16 0.36", "17 -0.15", "18 0.14", "19 0.05", "2 -0.43", "20 0.46", "21 0.57", "22 0.66", "23 0.14", "25 -0.11", "26 0.06", "27 0.71", "28 0.05", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.01", "32 0.15", "33 0.15", "35 0.15", "4 -0.57", "47 0.37", "48 0.15", "5 -0.28", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.24", "8 -0.57", "9 -0.73" } }, { 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 { 1, 10, 1 } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 1 8 15 19 25 rings", "5 5 28 29 30 31 rings", "6 10 11 12 13 14 17 rings" } } }, count { heavy-atom 31, 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 2 } } }