PC-Compounds ::= { { id { id cid 644597 }, 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 }, element { s, s, s, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 26, 26, 26, 29, 29, 30 }, aid2 { 4, 5, 7, 18, 25, 26, 28, 29, 27, 13, 14, 10, 24, 45, 24, 25, 25, 27, 28, 48, 28, 30, 15, 31, 32, 16, 33, 34, 17, 35, 36, 17, 37, 38, 39, 40, 19, 20, 21, 41, 22, 42, 23, 43, 23, 44, 24, 27, 46, 47, 30, 49, 50 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, 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, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -4221, 10, -3 }, { 53395, 10, -4 }, { 11776, 10, -4 }, { -49349, 10, -4 }, { -43917, 10, -4 }, { 52513, 10, -4 }, { -44868, 10, -4 }, { 20877, 10, -4 }, { 26148, 10, -4 }, { 34291, 10, -4 }, { 33954, 10, -4 }, { 29384, 10, -4 }, { -36816, 10, -4 }, { -44864, 10, -4 }, { -42525, 10, -4 }, { -50677, 10, -4 }, { -43084, 10, -4 }, { -24981, 10, -4 }, { -15739, 10, -4 }, { -20982, 10, -4 }, { -2124, 10, -4 }, { -7368, 10, -4 }, { 2062, 10, -4 }, { 16137, 10, -4 }, { 36987, 10, -4 }, { 51413, 10, -4 }, { 46163, 10, -4 }, { 26386, 10, -4 }, { 8808, 10, -4 }, { 19208, 10, -4 }, { -26384, 10, -4 }, { -3717, 10, -3 }, { -51028, 10, -4 }, { -34672, 10, -4 }, { -3642, 10, -3 }, { -52641, 10, -4 }, { -61228, 10, -4 }, { -50344, 10, -4 }, { -47927, 10, -4 }, { -32889, 10, -4 }, { -18777, 10, -4 }, { -2816, 10, -3 }, { 5035, 10, -4 }, { -4602, 10, -4 }, { 15969, 10, -4 }, { 44898, 10, -4 }, { 61169, 10, -4 }, { 2981, 10, -3 }, { -105, 10, -4 }, { 19863, 10, -4 } }, y { { 13832, 10, -4 }, { 17827, 10, -4 }, { -2647, 10, -3 }, { 23354, 10, -4 }, { 1361, 10, -3 }, { -12227, 10, -4 }, { -1947, 10, -4 }, { 2491, 10, -3 }, { 16541, 10, -4 }, { 25159, 10, -4 }, { -12756, 10, -4 }, { -30307, 10, -4 }, { -12736, 10, -4 }, { -3068, 10, -4 }, { -26354, 10, -4 }, { -16552, 10, -4 }, { -28092, 10, -4 }, { 15588, 10, -4 }, { 11603, 10, -4 }, { 20922, 10, -4 }, { 12989, 10, -4 }, { 22311, 10, -4 }, { 18343, 10, -4 }, { 19779, 10, -4 }, { 19995, 10, -4 }, { 3399, 10, -4 }, { -8157, 10, -4 }, { -23157, 10, -4 }, { -38896, 10, -4 }, { -3944, 10, -3 }, { -12247, 10, -4 }, { -11738, 10, -4 }, { 4823, 10, -4 }, { -2142, 10, -4 }, { -3431, 10, -3 }, { -27372, 10, -4 }, { -17055, 10, -4 }, { -17567, 10, -4 }, { -37601, 10, -4 }, { -28513, 10, -4 }, { 7398, 10, -4 }, { 24039, 10, -4 }, { 9819, 10, -4 }, { 26519, 10, -4 }, { 28367, 10, -4 }, { 5882, 10, -4 }, { 552, 10, -4 }, { -8368, 10, -4 }, { -44992, 10, -4 }, { -46375, 10, -4 } }, z { { -7658, 10, -4 }, { -1964, 10, -4 }, { -11945, 10, -4 }, { 567, 10, -4 }, { -22023, 10, -4 }, { 5193, 10, -4 }, { -1511, 10, -4 }, { 15558, 10, -4 }, { -3929, 10, -4 }, { 15633, 10, -4 }, { -9279, 10, -4 }, { 6588, 10, -4 }, { -796, 10, -3 }, { 13375, 10, -4 }, { -4146, 10, -4 }, { 17495, 10, -4 }, { 11007, 10, -4 }, { -4248, 10, -4 }, { -13768, 10, -4 }, { 7895, 10, -4 }, { -1107, 10, -3 }, { 10594, 10, -4 }, { 111, 10, -3 }, { 39, 10, -2 }, { 3624, 10, -4 }, { -12751, 10, -4 }, { -45, 10, -2 }, { -3819, 10, -4 }, { -504, 10, -4 }, { 8538, 10, -4 }, { -4677, 10, -4 }, { -18855, 10, -4 }, { 17791, 10, -4 }, { 17264, 10, -4 }, { -8561, 10, -4 }, { -8271, 10, -4 }, { 14521, 10, -4 }, { 28399, 10, -4 }, { 13488, 10, -4 }, { 15035, 10, -4 }, { -23305, 10, -4 }, { 15422, 10, -4 }, { -18615, 10, -4 }, { 20214, 10, -4 }, { 23714, 10, -4 }, { -21181, 10, -4 }, { -16812, 10, -4 }, { -17459, 10, -4 }, { -91, 10, -3 }, { 16813, 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 "0009D5F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 34454, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 58593, 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 18197221339037103166", "11135609 12 17968111853867070841", "12422481 6 18267560538366677994", "12788726 201 17486771875090684841", "13402501 40 18336835298080695322", "13561361 72 18120654896747747658", "13583140 156 18202279230111837213", "14904385 45 18052267197518970986", "14950920 106 17273709843468405241", "15799311 1 18336846211729776961", "16067690 210 15769783437581335043", "19301679 30 18043829765506845099", "20764821 26 18340186553692973258", "21585483 110 18411979153118380719", "23559900 14 18410568487715476057", "338550 245 18336549438279693564", "3737641 26 18340217331338737747", "392239 28 18413110575878626374", "4073 2 18410856568362372625", "445580 102 18412830161695573399", "463206 1 18195248815192216330", "484989 97 18337686286601765062", "5047190 48 17043444809331173856", "508706 21 18115024220745864579", "5265222 85 18120382209611981580", "56638632 33 17973148539838912954", "59755656 215 18336262435948980911", "6433294 58 18265332815564880798", "86090 222 18338525256158598954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58144, 10, -2 }, { 1267, 10, -2 }, { 493, 10, -2 }, { 151, 10, -2 }, { 112, 10, -2 }, { 417, 10, -2 }, { -3, 10, -2 }, { 41, 10, -2 }, { 36, 10, -2 }, { -126, 10, -2 }, { 105, 10, -2 }, { 93, 10, -2 }, { -25, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1208151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3318, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 254, 288, 277, 133, 203, 228, 23, 255, 241, 276, 119, 156, 143, 223, 41, 300, 184, 205, 182, 91, 121, 217, 199, 35, 118, 110, 162, 208, 146, 297, 40, 142, 185, 62, 6, 170, 116, 222, 226, 293, 298, 261, 221, 278, 127, 213, 72, 12, 296, 124, 233, 188, 299, 13, 115, 34, 25, 225, 126, 98, 266, 58, 152, 249, 196, 104, 204, 140, 177, 270, 252, 237, 201, 42, 262, 28, 259, 292, 151, 125, 49, 9, 173, 212, 113, 17, 284, 216, 89, 202, 168, 103, 238, 181, 209, 191, 280, 295, 117, 281, 197, 193, 157, 11, 286, 112, 75, 251, 234, 141, 215, 56, 123, 282, 247, 240, 65, 289, 14, 189, 258, 164, 109, 174, 83, 198, 211, 27, 195, 283, 81, 242, 231, 302, 137, 172, 264, 169, 82, 122, 161, 256, 90, 253, 163, 245, 165, 24, 76, 29, 260, 227, 275, 218, 155, 235, 114, 150, 239, 290, 294, 148, 48, 15, 210, 274, 16, 4, 129, 179, 105, 53, 153, 160, 291, 30, 219, 8, 38, 64, 180, 244, 10, 60, 194, 273, 100, 246, 138, 154, 265, 2, 78, 132, 18, 166, 167, 134, 21, 263, 268, 80, 257, 33, 31, 267, 77, 88, 301, 243, 149, 68, 57, 147, 183, 96, 171, 232, 272, 87, 44, 287, 269, 176, 224, 144, 50, 285, 178, 36, 111, 45, 101, 106, 66, 84, 67, 39, 145, 63, 279, 207, 55, 73, 230, 206, 3, 93, 271, 5, 200, 102, 120, 74, 175, 139, 99, 26, 130, 92, 95, 20, 229, 250, 69, 54, 85, 236, 214, 86, 94, 47, 187, 159, 107, 70, 131, 128, 22, 37, 46, 71, 135, 97, 59, 7, 52, 190, 186, 61, 248, 158, 192, 43, 79, 220, 108, 136, 19, 51, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.45", "10 -0.71", "11 -0.49", "12 -0.57", "13 0.36", "14 0.36", "18 -0.01", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.05", "24 0.13", "25 0.57", "26 0.29", "27 0.57", "28 0.44", "29 -0.11", "3 -0.08", "30 0.08", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.27", "48 0.37", "49 0.15", "5 -0.65", "50 0.15", "6 -0.57", "7 -0.85", "8 0.3", "9 -0.57" } }, { 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 { 92, 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 { "11", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 8 9 24 cation", "3 9 10 25 cation", "5 3 12 28 29 30 rings", "5 8 9 10 24 25 rings", "6 18 19 20 21 22 23 rings", "6 7 13 14 15 16 17 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }