PC-Compounds ::= { { id { id cid 6176 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 10, 13, 15, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28 }, aid2 { 7, 9, 10, 11, 9, 12, 13, 14, 12, 15, 16, 17, 23, 24, 21, 36, 22, 37, 25, 27, 40, 43, 44, 45, 24, 26, 27, 27, 29, 29, 41, 42, 22, 23, 30, 24, 31, 25, 32, 33, 34, 35, 28, 38, 29, 39 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 21, above 5, top 22, bottom 23, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 24, bottom 21, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 4, top 21, bottom 25, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 18, bottom 22, below 33, 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 }, conformers { { x { { 16103, 10, -4 }, { 422, 10, -2 }, { 46127, 10, -4 }, { -11349, 10, -4 }, { -4334, 10, -4 }, { -26989, 10, -4 }, { 9831, 10, -4 }, { -5104, 10, -3 }, { 28225, 10, -4 }, { 5023, 10, -4 }, { 20093, 10, -4 }, { 37631, 10, -4 }, { 48907, 10, -4 }, { 50955, 10, -4 }, { 34804, 10, -4 }, { 53997, 10, -4 }, { 54759, 10, -4 }, { -33022, 10, -4 }, { -55851, 10, -4 }, { -60713, 10, -4 }, { -463, 10, -3 }, { -18936, 10, -4 }, { 224, 10, -4 }, { -23171, 10, -4 }, { 5692, 10, -4 }, { -28761, 10, -4 }, { -46915, 10, -4 }, { -37193, 10, -4 }, { -51666, 10, -4 }, { 1368, 10, -4 }, { -19223, 10, -4 }, { 7599, 10, -4 }, { -27055, 10, -4 }, { -1746, 10, -4 }, { 14252, 10, -4 }, { -8705, 10, -4 }, { -22979, 10, -4 }, { -1818, 10, -3 }, { -33936, 10, -4 }, { -2884, 10, -4 }, { -70686, 10, -4 }, { -57777, 10, -4 }, { 53324, 10, -4 }, { 3735, 10, -3 }, { 60536, 10, -4 } }, y { { -23672, 10, -4 }, { -12159, 10, -4 }, { 13699, 10, -4 }, { 8398, 10, -4 }, { 35533, 10, -4 }, { 29366, 10, -4 }, { -9452, 10, -4 }, { 17476, 10, -4 }, { -19792, 10, -4 }, { -29984, 10, -4 }, { -32671, 10, -4 }, { 1662, 10, -4 }, { -2049, 10, -3 }, { -10447, 10, -4 }, { 24714, 10, -4 }, { 20164, 10, -4 }, { 962, 10, -3 }, { 3235, 10, -4 }, { -4587, 10, -4 }, { -27204, 10, -4 }, { 22971, 10, -4 }, { 18701, 10, -4 }, { 12293, 10, -4 }, { 1364, 10, -3 }, { -112, 10, -4 }, { -9855, 10, -4 }, { 5953, 10, -4 }, { -20125, 10, -4 }, { -16873, 10, -4 }, { 23943, 10, -4 }, { 1069, 10, -3 }, { 16151, 10, -4 }, { 21765, 10, -4 }, { -4802, 10, -4 }, { 2624, 10, -4 }, { 34588, 10, -4 }, { 32743, 10, -4 }, { -1186, 10, -3 }, { -30364, 10, -4 }, { -34329, 10, -4 }, { -25447, 10, -4 }, { -36841, 10, -4 }, { -29021, 10, -4 }, { 3274, 10, -3 }, { 27286, 10, -4 } }, z { { -408, 10, -4 }, { 6872, 10, -4 }, { -6776, 10, -4 }, { -9737, 10, -4 }, { 915, 10, -4 }, { 14792, 10, -4 }, { -4908, 10, -4 }, { -4925, 10, -4 }, { 9542, 10, -4 }, { 9547, 10, -4 }, { -11741, 10, -4 }, { -136, 10, -4 }, { -525, 10, -3 }, { 18936, 10, -4 }, { -10201, 10, -4 }, { 5771, 10, -4 }, { -18351, 10, -4 }, { -2662, 10, -4 }, { -2625, 10, -4 }, { -246, 10, -4 }, { 7688, 10, -4 }, { 10208, 10, -4 }, { -202, 10, -3 }, { -3473, 10, -4 }, { 4918, 10, -4 }, { -1016, 10, -4 }, { -3481, 10, -4 }, { -159, 10, -4 }, { -1076, 10, -4 }, { 16773, 10, -4 }, { 17692, 10, -4 }, { -9142, 10, -4 }, { -9726, 10, -4 }, { 11404, 10, -4 }, { 11155, 10, -4 }, { -771, 10, -3 }, { 22982, 10, -4 }, { -438, 10, -4 }, { 111, 10, -3 }, { 5697, 10, -4 }, { -815, 10, -4 }, { 962, 10, -4 }, { -3274, 10, -4 }, { -15231, 10, -4 }, { 4118, 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 "0000182000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -8968, 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 { 91476, 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 { "11135609 187 18118688948393335276", "11488393 25 17130728075656032102", "11578080 2 17750223713001672525", "12788726 201 18343310279180601576", "1361 2 17897169232912456196", "14787075 74 18335700572068852235", "14790565 3 18410012164869413303", "15196674 1 18408882940837510903", "15927050 60 17478045424773225004", "17349148 13 17895480241191085770", "17492 89 18339642231445218462", "17909252 39 17774452555811524534", "18681886 176 18411414000047222554", "21623110 236 18410017606925293409", "23559900 14 18054787278275140494", "3004659 81 18260546697452246478", "329604 57 18408602591047234403", "350125 39 18410007716037707578", "392239 28 18410293584059451131", "463206 1 18196650920563198335", "5283173 99 18042114367720650717", "5312544 6 18261959651899347980", "5486654 2 18337676428886721998", "6669772 16 17837768190099281096", "9709674 26 18055070956654528423" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51124, 10, -2 }, { 1347, 10, -2 }, { 395, 10, -2 }, { 115, 10, -2 }, { 27, 10, -2 }, { 11, 10, -2 }, { 1, 10, -1 }, { 291, 10, -2 }, { -144, 10, -2 }, { 0, 10, 0 }, { 35, 10, -2 }, { -128, 10, -2 }, { -16, 10, -2 }, { -116, 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 { 101609, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3046, 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, 50, 178, 15, 100, 259, 18, 247, 223, 59, 198, 105, 36, 133, 255, 54, 286, 128, 150, 48, 92, 144, 229, 126, 244, 277, 232, 170, 135, 189, 278, 44, 168, 31, 124, 270, 272, 8, 138, 266, 188, 123, 216, 211, 302, 32, 91, 85, 241, 14, 231, 72, 239, 140, 22, 26, 164, 263, 192, 280, 37, 225, 46, 109, 21, 230, 252, 163, 61, 151, 208, 183, 94, 154, 285, 35, 30, 108, 233, 81, 199, 38, 111, 288, 147, 7, 27, 269, 207, 296, 145, 210, 251, 9, 237, 142, 185, 101, 11, 79, 249, 96, 112, 287, 63, 261, 256, 76, 68, 245, 250, 5, 74, 146, 84, 246, 2, 33, 106, 295, 194, 273, 172, 202, 60, 119, 205, 88, 114, 136, 115, 104, 167, 159, 157, 97, 40, 209, 75, 236, 265, 28, 234, 156, 191, 184, 148, 12, 254, 155, 220, 80, 57, 197, 19, 257, 219, 99, 66, 70, 149, 279, 129, 281, 125, 58, 62, 116, 176, 118, 206, 23, 271, 53, 39, 214, 16, 195, 262, 89, 102, 297, 71, 186, 43, 248, 55, 218, 93, 78, 190, 187, 132, 171, 25, 221, 196, 283, 90, 69, 226, 182, 152, 173, 6, 166, 238, 299, 180, 3, 73, 103, 253, 179, 86, 193, 120, 200, 212, 203, 300, 49, 158, 153, 294, 275, 87, 4, 67, 83, 201, 228, 10, 217, 258, 29, 95, 304, 240, 162, 274, 204, 45, 290, 17, 306, 177, 284, 165, 175, 160, 34, 215, 13, 289, 110, 20, 56, 127, 141, 243, 121, 305, 298, 268, 137, 235, 139, 242, 130, 42, 161, 24, 227, 301, 122, 51, 65, 117, 113, 222, 98, 282, 276, 52, 224, 47, 143, 131, 303, 64, 291, 41, 264, 77, 134, 260, 181, 174, 169, 107, 82, 213, 293, 292, 267 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.51", "10 -0.77", "11 -0.7", "12 -0.54", "13 -0.77", "14 -0.7", "15 -0.77", "16 -0.77", "17 -0.7", "18 -0.47", "19 -0.66", "2 1.51", "20 -0.85", "21 0.28", "22 0.28", "23 0.28", "24 0.58", "25 0.28", "26 -0.04", "27 0.84", "28 -0.14", "29 0.49", "3 1.51", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.56", "40 0.5", "41 0.4", "42 0.4", "43 0.5", "44 0.5", "45 0.5", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.57", "9 -0.54" } }, { 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 { 9, 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 { "18", "1 10 acceptor", "1 11 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 19 donor", "1 20 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "4 3 15 16 17 anion", "5 4 21 22 23 24 rings", "6 18 19 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }