PC-Compounds ::= { { id { id cid 51880874 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 14, 20, 17, 20, 13, 11, 13, 31, 7, 8, 10, 21, 9, 21, 13, 16, 28, 12, 29, 30, 15, 18, 15, 17, 32, 33, 34, 35, 19, 19, 36, 37, 38, 39, 22, 23, 24, 25, 40, 26, 41, 27, 42, 27, 43 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 13, bottom 16, below 28, 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 }, conformers { { x { { 59983, 10, -4 }, { 12057, 10, -4 }, { 11511, 10, -4 }, { -38456, 10, -4 }, { -30731, 10, -4 }, { -15349, 10, -4 }, { -6, 10, -1 }, { -10908, 10, -4 }, { 226, 10, -3 }, { -30105, 10, -4 }, { -33149, 10, -4 }, { -21419, 10, -4 }, { -33601, 10, -4 }, { 387, 10, -4 }, { -10219, 10, -4 }, { -34213, 10, -4 }, { 75, 10, -4 }, { -21738, 10, -4 }, { -10861, 10, -4 }, { 19058, 10, -4 }, { 4869, 10, -4 }, { 18158, 10, -4 }, { 20123, 10, -4 }, { 29127, 10, -4 }, { 33056, 10, -4 }, { 4206, 10, -3 }, { 44025, 10, -4 }, { -35277, 10, -4 }, { -35476, 10, -4 }, { -42094, 10, -4 }, { -26682, 10, -4 }, { -9813, 10, -4 }, { -28842, 10, -4 }, { -31965, 10, -4 }, { -44946, 10, -4 }, { -30461, 10, -4 }, { -11064, 10, -4 }, { 21392, 10, -4 }, { 28448, 10, -4 }, { 11785, 10, -4 }, { 27877, 10, -4 }, { 34435, 10, -4 }, { 50515, 10, -4 } }, y { { 2882, 10, -4 }, { -31581, 10, -4 }, { -42152, 10, -4 }, { 5027, 10, -4 }, { 1667, 10, -4 }, { 25903, 10, -4 }, { 17747, 10, -4 }, { 35729, 10, -4 }, { 34077, 10, -4 }, { 24113, 10, -4 }, { -12515, 10, -4 }, { -20509, 10, -4 }, { 936, 10, -3 }, { -29245, 10, -4 }, { -21775, 10, -4 }, { 32507, 10, -4 }, { -35281, 10, -4 }, { -26678, 10, -4 }, { -34184, 10, -4 }, { -39761, 10, -4 }, { 23263, 10, -4 }, { 18353, 10, -4 }, { 5282, 10, -4 }, { 26637, 10, -4 }, { 497, 10, -4 }, { 21854, 10, -4 }, { 8784, 10, -4 }, { 27722, 10, -4 }, { -14936, 10, -4 }, { -14922, 10, -4 }, { 616, 10, -3 }, { -17066, 10, -4 }, { 29351, 10, -4 }, { 43097, 10, -4 }, { 31561, 10, -4 }, { -25653, 10, -4 }, { -38952, 10, -4 }, { -49407, 10, -4 }, { -34777, 10, -4 }, { -1433, 10, -4 }, { 36877, 10, -4 }, { -9715, 10, -4 }, { 28423, 10, -4 } }, z { { 658, 10, -3 }, { -14402, 10, -4 }, { 7247, 10, -4 }, { 13527, 10, -4 }, { -8125, 10, -4 }, { -1959, 10, -4 }, { 3118, 10, -4 }, { -9918, 10, -4 }, { -1022, 10, -3 }, { 1113, 10, -4 }, { -8862, 10, -4 }, { -4253, 10, -4 }, { 3099, 10, -4 }, { -7802, 10, -4 }, { -12505, 10, -4 }, { 13236, 10, -4 }, { 456, 10, -3 }, { 8377, 10, -4 }, { 12902, 10, -4 }, { -4806, 10, -4 }, { -234, 10, -3 }, { -187, 10, -4 }, { 4271, 10, -4 }, { -2553, 10, -4 }, { 6364, 10, -4 }, { -46, 10, -3 }, { 4, 10, -1 }, { -7867, 10, -4 }, { -19296, 10, -4 }, { -2998, 10, -4 }, { -16288, 10, -4 }, { -22269, 10, -4 }, { 22251, 10, -4 }, { 11577, 10, -4 }, { 15193, 10, -4 }, { 14786, 10, -4 }, { 22636, 10, -4 }, { -9458, 10, -4 }, { -2137, 10, -4 }, { 6165, 10, -4 }, { -5991, 10, -4 }, { 9826, 10, -4 }, { -2335, 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 "0317A3AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 539234, 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 { 45827, 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 { "11014199 57 17330275486222542810", "11513181 2 18060414677734201814", "12038231 1 18338232639946778430", "12553582 1 17547007893615425518", "12788726 201 18126855017083856733", "13122387 1 18411136965190898526", "13140716 1 18196378241536455145", "138480 1 17618222810474230531", "14081887 123 17695892707282805144", "14251757 5 17976556219000567700", "14279260 333 17895462740206846138", "14363568 33 17691138032282651913", "14647877 51 18125159334500525374", "14725015 67 18266732679009484947", "14866123 147 18410285901017053482", "15927050 60 18197777704842374973", "16120349 306 18339912749669953944", "16719943 64 18409722989522970450", "20531524 4 18268455536542073118", "20764821 26 17616240395547138294", "21344244 246 18266723728888283005", "22113638 7 18051117391908126479", "238918 7 18273498987904881974", "3027735 51 18340753906478093861", "338550 245 18336549322763904278", "5265222 85 18338250339840081372", "5309563 4 17114101062829982224", "532947 4 18194399979489465989", "57091435 65 18120938308860047634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 515, 10, 0 }, { 798, 10, -2 }, { 66, 10, -1 }, { 117, 10, -2 }, { 986, 10, -2 }, { 276, 10, -2 }, { -3, 10, -2 }, { -293, 10, -2 }, { -182, 10, -2 }, { -293, 10, -2 }, { 9, 10, -2 }, { -63, 10, -2 }, { 26, 10, -2 }, { -7, 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 { 1114893, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2833, 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, 191, 165, 243, 164, 262, 88, 147, 277, 240, 127, 270, 29, 125, 116, 53, 111, 179, 238, 143, 121, 145, 261, 46, 225, 2, 3, 263, 215, 211, 110, 186, 279, 201, 50, 10, 192, 14, 78, 224, 90, 153, 245, 146, 95, 119, 9, 136, 213, 235, 227, 91, 36, 180, 222, 232, 268, 117, 166, 105, 269, 248, 182, 4, 16, 27, 18, 200, 41, 63, 64, 244, 87, 242, 223, 48, 231, 70, 58, 203, 19, 241, 230, 102, 184, 30, 5, 229, 98, 114, 207, 151, 199, 13, 173, 42, 273, 160, 170, 144, 264, 257, 61, 115, 34, 100, 236, 109, 167, 260, 185, 276, 12, 187, 267, 195, 65, 163, 193, 73, 92, 96, 181, 17, 208, 161, 202, 101, 20, 94, 190, 86, 280, 72, 216, 24, 253, 212, 68, 278, 21, 156, 39, 74, 71, 158, 15, 171, 75, 28, 209, 67, 148, 233, 26, 150, 214, 217, 49, 206, 55, 142, 85, 37, 162, 194, 69, 123, 198, 43, 205, 82, 54, 23, 176, 154, 104, 106, 81, 80, 31, 135, 228, 25, 131, 196, 259, 177, 11, 246, 252, 32, 107, 189, 99, 93, 128, 254, 210, 38, 178, 157, 159, 66, 239, 272, 52, 132, 204, 60, 124, 251, 256, 6, 138, 237, 47, 59, 33, 129, 247, 183, 274, 40, 122, 139, 219, 130, 44, 221, 22, 218, 62, 89, 169, 35, 250, 79, 83, 133, 172, 226, 155, 266, 234, 265, 174, 51, 188, 56, 137, 149, 141, 258, 108, 113, 57, 8, 77, 84, 76, 271, 134, 220, 45, 275, 103, 120, 7, 255, 197, 175, 118, 112, 140, 249, 97, 152, 126, 168 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.32", "11 0.44", "12 -0.14", "13 0.57", "14 0.08", "15 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.56", "21 0.46", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "3 -0.36", "31 0.37", "32 0.15", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.73", "6 0.58", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { 66, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 7 9 21 cation", "5 2 3 14 17 20 rings", "5 6 7 8 9 21 rings", "6 12 14 15 17 18 19 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 } } }