PC-Compounds ::= { { id { id cid 52177119 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 16, 10, 13, 6, 10, 28, 12, 13, 32, 7, 8, 22, 9, 23, 24, 25, 26, 27, 11, 13, 15, 29, 14, 30, 31, 17, 18, 16, 33, 34, 19, 35, 20, 36, 21, 37, 21, 38, 39 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 7, below 22, parity counterclockwise, 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 }, conformers { { x { { 20636, 10, -4 }, { 24749, 10, -4 }, { 5927, 10, -4 }, { 21709, 10, -4 }, { -5001, 10, -4 }, { 3358, 10, -3 }, { 31283, 10, -4 }, { 45217, 10, -4 }, { 19829, 10, -4 }, { 18613, 10, -4 }, { 8273, 10, -4 }, { -18461, 10, -4 }, { 5675, 10, -4 }, { -28162, 10, -4 }, { 1549, 10, -4 }, { 9473, 10, -4 }, { -34713, 10, -4 }, { -30623, 10, -4 }, { -43728, 10, -4 }, { -39637, 10, -4 }, { -4619, 10, -3 }, { 36081, 10, -4 }, { 29223, 10, -4 }, { 40356, 10, -4 }, { 54394, 10, -4 }, { 47129, 10, -4 }, { 4312, 10, -3 }, { 15631, 10, -4 }, { 5069, 10, -4 }, { -18377, 10, -4 }, { -21347, 10, -4 }, { -3338, 10, -4 }, { -79, 10, -2 }, { 8621, 10, -4 }, { -32864, 10, -4 }, { -25563, 10, -4 }, { -48824, 10, -4 }, { -41547, 10, -4 }, { -53203, 10, -4 } }, y { { 22837, 10, -4 }, { -21809, 10, -4 }, { -37146, 10, -4 }, { -8339, 10, -4 }, { -16426, 10, -4 }, { -179, 10, -4 }, { 13809, 10, -4 }, { -7151, 10, -4 }, { 21177, 10, -4 }, { -18222, 10, -4 }, { 2682, 10, -3 }, { -20685, 10, -4 }, { -25098, 10, -4 }, { -9228, 10, -4 }, { 32302, 10, -4 }, { 29615, 10, -4 }, { -5844, 10, -4 }, { -1969, 10, -4 }, { 48, 10, -2 }, { 8675, 10, -4 }, { 12059, 10, -4 }, { 769, 10, -4 }, { 13026, 10, -4 }, { 19872, 10, -4 }, { -124, 10, -3 }, { -16988, 10, -4 }, { -869, 10, -3 }, { -6961, 10, -4 }, { 26964, 10, -4 }, { -2557, 10, -3 }, { -28391, 10, -4 }, { -6565, 10, -4 }, { 37539, 10, -4 }, { 31731, 10, -4 }, { -11413, 10, -4 }, { -4495, 10, -4 }, { 744, 10, -3 }, { 14334, 10, -4 }, { 2035, 10, -3 } }, z { { 10629, 10, -4 }, { 14526, 10, -4 }, { -453, 10, -4 }, { -4458, 10, -4 }, { 1067, 10, -4 }, { -3431, 10, -4 }, { -9366, 10, -4 }, { -10411, 10, -4 }, { -2836, 10, -4 }, { 4605, 10, -4 }, { -7718, 10, -4 }, { -1977, 10, -4 }, { 1491, 10, -4 }, { -1773, 10, -4 }, { 3465, 10, -4 }, { 14384, 10, -4 }, { 10067, 10, -4 }, { -13426, 10, -4 }, { 10255, 10, -4 }, { -1324, 10, -3 }, { -14, 10, -2 }, { 7214, 10, -4 }, { -20119, 10, -4 }, { -8265, 10, -4 }, { -9556, 10, -4 }, { -5984, 10, -4 }, { -21055, 10, -4 }, { -12487, 10, -4 }, { -18036, 10, -4 }, { -11795, 10, -4 }, { 5273, 10, -4 }, { 2907, 10, -4 }, { 3557, 10, -4 }, { 24942, 10, -4 }, { 19214, 10, -4 }, { -22706, 10, -4 }, { 19475, 10, -4 }, { -22311, 10, -4 }, { -1253, 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 "031C28DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 245593, 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 { 35527, 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 { "10366900 7 17822299036701598867", "104564 63 18197221334546807180", "12553582 1 18340765931906494025", "12769317 202 18262510399750350679", "12788726 201 18198064668776941416", "13122387 1 18266742368339432649", "14713325 29 16236209752434583660", "151778 21 18189631603660274453", "17093844 170 18409439289431934200", "17921350 177 16589400090955432077", "18219364 16 18335145327555389083", "22749437 52 18052245491033481025", "238 59 18047433916528442927", "3014063 31 18339644425814602676", "350125 39 18193565686397656747", "3524813 1 18187364333041475877", "7226269 152 18409166641282267236", "7832392 63 18341331192694992318", "81228 2 17472693624897031155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4046, 10, -1 }, { 828, 10, -2 }, { 417, 10, -2 }, { 127, 10, -2 }, { 505, 10, -2 }, { 22, 10, -2 }, { -7, 10, -2 }, { 71, 10, -2 }, { 144, 10, -2 }, { -244, 10, -2 }, { -96, 10, -2 }, { 2, 10, -1 }, { 36, 10, -2 }, { 8, 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 { 845034, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 210, 251, 8, 150, 310, 223, 3, 105, 216, 24, 241, 47, 62, 242, 130, 298, 2, 59, 279, 249, 169, 215, 61, 118, 63, 284, 248, 227, 101, 218, 46, 312, 108, 300, 258, 175, 267, 291, 180, 236, 122, 229, 48, 263, 132, 50, 207, 44, 174, 58, 160, 205, 51, 179, 166, 82, 254, 154, 83, 225, 85, 304, 192, 20, 256, 60, 286, 264, 124, 99, 219, 307, 9, 137, 303, 74, 123, 306, 189, 27, 222, 204, 168, 282, 202, 274, 257, 75, 26, 187, 287, 176, 247, 275, 92, 182, 127, 141, 314, 25, 113, 84, 289, 243, 14, 296, 253, 79, 121, 273, 165, 186, 7, 22, 299, 195, 238, 213, 230, 157, 308, 54, 98, 200, 232, 145, 203, 93, 276, 129, 259, 57, 144, 139, 149, 309, 143, 255, 70, 69, 136, 283, 5, 162, 45, 102, 295, 305, 115, 173, 56, 13, 239, 297, 265, 234, 266, 19, 198, 33, 270, 194, 39, 212, 313, 231, 294, 55, 18, 66, 68, 184, 237, 36, 293, 41, 112, 199, 171, 301, 290, 220, 133, 96, 126, 17, 164, 224, 12, 4, 197, 135, 42, 11, 142, 73, 208, 104, 161, 77, 217, 260, 52, 278, 311, 193, 262, 43, 151, 163, 80, 94, 128, 272, 292, 76, 196, 15, 285, 245, 103, 71, 64, 250, 277, 125, 288, 97, 235, 34, 114, 271, 211, 190, 87, 65, 10, 240, 53, 188, 117, 261, 120, 35, 233, 109, 111, 32, 106, 246, 146, 252, 6, 156, 134, 201, 110, 228, 72, 181, 37, 116, 185, 29, 155, 49, 119, 31, 172, 153, 159, 131, 30, 158, 28, 88, 183, 89, 16, 40, 221, 281, 209, 226, 191, 95, 107, 206, 23, 21, 167, 38, 148, 86, 280, 178, 170, 91, 138, 100, 177, 214, 269, 67, 81, 140, 268, 302, 244, 90, 147, 152, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.28", "10 0.63", "11 -0.15", "12 0.44", "13 0.63", "14 -0.14", "15 -0.15", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "28 0.37", "29 0.15", "3 -0.57", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "5 -0.73", "6 0.3", "7 0.18", "9 -0.04" } }, { 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 { 8, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 9 11 15 16 rings", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 4 } } }