PC-Compounds ::= { { id { id cid 21774568 }, 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 }, element { o, o, o, o, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 7, 32, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 10, 28, 29, 11, 30, 12, 31, 13, 33, 14, 34, 15, 35, 36, 16, 37, 38, 19, 39, 40, 21, 41, 18, 20, 42, 43, 21, 44, 45, 24, 46, 47, 22, 48, 49, 50, 23, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 9, bottom 5, below 27, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 30, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 10, ltop 8, lbottom 31, right 12, rtop 14, rbottom 34, parity same, type planar }, planar { left 16, ltop 14, lbottom 41, right 21, rtop 18, rbottom 50, parity same, type planar } }, 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 }, conformers { { x { { -5695, 10, -4 }, { -5338, 10, -4 }, { -5686, 10, -3 }, { -41217, 10, -4 }, { -249, 10, -4 }, { -1649, 10, -4 }, { -10022, 10, -4 }, { 10236, 10, -4 }, { -12954, 10, -4 }, { 17417, 10, -4 }, { -23056, 10, -4 }, { 30264, 10, -4 }, { -32776, 10, -4 }, { 40416, 10, -4 }, { -44818, 10, -4 }, { 41329, 10, -4 }, { 38325, 10, -4 }, { 49875, 10, -4 }, { -55286, 10, -4 }, { 3212, 10, -3 }, { 45552, 10, -4 }, { 20458, 10, -4 }, { 14062, 10, -4 }, { -50133, 10, -4 }, { 9547, 10, -4 }, { -9367, 10, -4 }, { -19387, 10, -4 }, { 6709, 10, -4 }, { 17037, 10, -4 }, { -6348, 10, -4 }, { 11435, 10, -4 }, { -4119, 10, -4 }, { -24432, 10, -4 }, { 3379, 10, -3 }, { -36196, 10, -4 }, { -27977, 10, -4 }, { 38301, 10, -4 }, { 50148, 10, -4 }, { -41545, 10, -4 }, { -49581, 10, -4 }, { 38775, 10, -4 }, { 42117, 10, -4 }, { 30565, 10, -4 }, { 54668, 10, -4 }, { 57655, 10, -4 }, { -6396, 10, -3 }, { -58652, 10, -4 }, { 39766, 10, -4 }, { 28469, 10, -4 }, { 45971, 10, -4 }, { 23969, 10, -4 }, { 12865, 10, -4 }, { 10138, 10, -4 }, { 21307, 10, -4 }, { 5753, 10, -4 }, { -53635, 10, -4 } }, y { { -3347, 10, -4 }, { -4543, 10, -4 }, { -11193, 10, -4 }, { -16795, 10, -4 }, { -3159, 10, -4 }, { -15854, 10, -4 }, { 263, 10, -4 }, { -21955, 10, -4 }, { 1503, 10, -3 }, { -3229, 10, -3 }, { 21338, 10, -4 }, { -32065, 10, -4 }, { 14524, 10, -4 }, { -21418, 10, -4 }, { 9069, 10, -4 }, { -11427, 10, -4 }, { 13236, 10, -4 }, { 6857, 10, -4 }, { 275, 10, -3 }, { 2524, 10, -3 }, { 1194, 10, -4 }, { 3108, 10, -3 }, { 42805, 10, -4 }, { -934, 10, -3 }, { 1203, 10, -4 }, { -22972, 10, -4 }, { -5161, 10, -4 }, { -26879, 10, -4 }, { -14064, 10, -4 }, { 20844, 10, -4 }, { -40854, 10, -4 }, { -1416, 10, -3 }, { 31977, 10, -4 }, { -40401, 10, -4 }, { 21916, 10, -4 }, { 665, 10, -3 }, { -16768, 10, -4 }, { -26376, 10, -4 }, { 168, 10, -3 }, { 17227, 10, -4 }, { -14649, 10, -4 }, { 16512, 10, -4 }, { 5764, 10, -4 }, { -802, 10, -4 }, { 14369, 10, -4 }, { -439, 10, -4 }, { 10237, 10, -4 }, { 32942, 10, -4 }, { 22237, 10, -4 }, { 7764, 10, -4 }, { 34404, 10, -4 }, { 23355, 10, -4 }, { 39714, 10, -4 }, { 50852, 10, -4 }, { 46828, 10, -4 }, { -19078, 10, -4 } }, z { { -9091, 10, -4 }, { 27452, 10, -4 }, { -19717, 10, -4 }, { -4248, 10, -4 }, { 4167, 10, -4 }, { -3552, 10, -4 }, { 14753, 10, -4 }, { -10341, 10, -4 }, { 16232, 10, -4 }, { -2141, 10, -4 }, { 10062, 10, -4 }, { 1735, 10, -4 }, { 87, 10, -3 }, { -1238, 10, -4 }, { 8619, 10, -4 }, { 9912, 10, -4 }, { -12768, 10, -4 }, { -4979, 10, -4 }, { -566, 10, -4 }, { -5547, 10, -4 }, { 8232, 10, -4 }, { -13526, 10, -4 }, { -6262, 10, -4 }, { -8057, 10, -4 }, { 558, 10, -3 }, { -961, 10, -4 }, { 13069, 10, -4 }, { -19489, 10, -4 }, { -13681, 10, -4 }, { 2262, 10, -3 }, { 924, 10, -4 }, { 26654, 10, -4 }, { 11798, 10, -4 }, { 7792, 10, -4 }, { -6484, 10, -4 }, { -4969, 10, -4 }, { -10901, 10, -4 }, { -2299, 10, -4 }, { 16031, 10, -4 }, { 14207, 10, -4 }, { 19982, 10, -4 }, { -22529, 10, -4 }, { -14775, 10, -4 }, { -11184, 10, -4 }, { -3125, 10, -4 }, { 5312, 10, -4 }, { -7832, 10, -4 }, { -3979, 10, -4 }, { 4343, 10, -4 }, { 16879, 10, -4 }, { -23364, 10, -4 }, { -15223, 10, -4 }, { 348, 10, -3 }, { -4659, 10, -4 }, { -12141, 10, -4 }, { -24581, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "014C40E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 149446, 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 { 45731, 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 { "10090160 65 18411134723323913347", "12467345 10 18341330020068433983", "12633257 1 17313105255182175290", "13422730 153 18340472452701705749", "13583140 156 17895771701766124584", "1361 2 18409166640670474080", "14251739 40 18337676312948829244", "14787075 74 18130781231583987059", "17349148 13 18411424985692532681", "21033648 29 15791725351886545437", "328310 1195 18041263397006853597", "329604 57 18343578573340822815", "3493558 16 17971474254460819287", "4098825 35 18261384534946889357", "4325135 7 18343019948144888975", "474 4 18408610236463645618", "5312544 6 18410858806134584372", "6669772 16 17698708534907491393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1169, 10, -2 }, { 429, 10, -2 }, { 163, 10, -2 }, { 973, 10, -2 }, { 193, 10, -2 }, { -51, 10, -2 }, { -18, 10, -1 }, { 254, 10, -2 }, { -434, 10, -2 }, { 136, 10, -2 }, { 8, 10, -1 }, { 15, 10, -2 }, { -231, 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 { 90425, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 192, 7, 185, 86, 127, 15, 178, 284, 154, 88, 14, 297, 159, 309, 138, 267, 282, 93, 202, 196, 64, 95, 79, 141, 230, 163, 78, 273, 51, 272, 291, 223, 318, 207, 34, 281, 285, 179, 151, 242, 298, 81, 170, 17, 84, 41, 109, 61, 191, 215, 176, 102, 169, 2, 8, 126, 299, 100, 128, 33, 110, 204, 23, 310, 320, 36, 117, 140, 262, 103, 125, 317, 234, 29, 157, 150, 313, 92, 283, 201, 286, 174, 246, 66, 253, 175, 255, 220, 72, 16, 244, 233, 122, 280, 30, 243, 305, 172, 49, 232, 180, 18, 268, 224, 209, 222, 314, 210, 104, 203, 96, 73, 300, 6, 173, 302, 164, 71, 22, 62, 187, 315, 10, 312, 205, 121, 120, 112, 118, 293, 304, 55, 40, 278, 269, 258, 212, 97, 27, 134, 188, 63, 116, 197, 211, 248, 195, 256, 190, 249, 303, 53, 186, 158, 271, 216, 250, 156, 90, 189, 214, 3, 58, 279, 47, 165, 145, 238, 135, 26, 80, 231, 181, 129, 193, 101, 137, 70, 146, 67, 251, 87, 218, 252, 239, 237, 245, 11, 290, 69, 160, 227, 114, 60, 319, 161, 4, 123, 155, 43, 21, 274, 148, 292, 24, 219, 288, 144, 217, 119, 199, 254, 306, 31, 289, 194, 311, 39, 261, 247, 46, 260, 275, 240, 235, 184, 89, 257, 111, 177, 152, 153, 42, 108, 308, 13, 82, 236, 294, 259, 56, 213, 44, 106, 94, 183, 307, 25, 171, 75, 132, 296, 182, 107, 37, 136, 200, 65, 77, 198, 57, 45, 225, 83, 68, 115, 59, 316, 85, 221, 265, 287, 12, 270, 139, 52, 131, 124, 229, 228, 38, 99, 168, 113, 48, 266, 133, 206, 54, 167, 143, 208, 35, 20, 5, 98, 147, 264, 76, 226, 162, 142, 28, 19, 9, 130, 32, 149, 277, 91, 166, 50, 301, 263, 74, 105, 295, 276, 241 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "14 0.28", "16 -0.29", "18 0.14", "19 0.06", "2 -0.68", "21 -0.29", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "4 -0.57", "41 0.15", "5 -0.05", "50 0.15", "56 0.5", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 146, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 11 13 15 19 hydrophobe", "5 17 18 20 21 22 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }