PC-Compounds ::= { { id { id cid 55351779 }, 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, o, o, o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 5, 6, 9, 22, 24, 10, 12, 31, 23, 24, 32, 14, 15, 12, 16, 13, 18, 19, 13, 33, 20, 34, 21, 35, 18, 36, 20, 21, 26, 37, 25, 38, 39, 40, 23, 27, 28, 25, 32, 41, 42, 43, 29, 44, 30, 45, 30, 46, 47, 48, 49, 50 }, order { single, double, double, single, single, single, single, single, single, single, double, triple, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 19, ltop 11, lbottom 38, right 25, rtop 24, rbottom 32, 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 }, conformers { { x { { 37597, 10, -4 }, { -2761, 10, -3 }, { 30251, 10, -4 }, { 18069, 10, -4 }, { 32035, 10, -4 }, { 5189, 10, -3 }, { -29148, 10, -4 }, { -59753, 10, -4 }, { 32224, 10, -4 }, { 16723, 10, -4 }, { -10999, 10, -4 }, { 10609, 10, -4 }, { -3252, 10, -4 }, { 3959, 10, -3 }, { 20608, 10, -4 }, { 8976, 10, -4 }, { 23723, 10, -4 }, { -4886, 10, -4 }, { -25607, 10, -4 }, { 35339, 10, -4 }, { 16356, 10, -4 }, { -24018, 10, -4 }, { -25382, 10, -4 }, { -30586, 10, -4 }, { -34352, 10, -4 }, { 19169, 10, -4 }, { -20262, 10, -4 }, { -22895, 10, -4 }, { -1786, 10, -3 }, { -19152, 10, -4 }, { 11045, 10, -4 }, { -48442, 10, -4 }, { -8537, 10, -4 }, { 48614, 10, -4 }, { 14676, 10, -4 }, { 13486, 10, -4 }, { -10787, 10, -4 }, { -293, 10, -2 }, { 41146, 10, -4 }, { 7365, 10, -4 }, { 27487, 10, -4 }, { 11582, 10, -4 }, { 14908, 10, -4 }, { -19211, 10, -4 }, { -23867, 10, -4 }, { -1492, 10, -3 }, { -17229, 10, -4 }, { 18522, 10, -4 }, { 5929, 10, -4 }, { 4293, 10, -4 } }, y { { -9991, 10, -4 }, { 5786, 10, -4 }, { -22084, 10, -4 }, { -21685, 10, -4 }, { -9275, 10, -4 }, { -1101, 10, -3 }, { 4389, 10, -4 }, { -22341, 10, -4 }, { 4734, 10, -4 }, { -23233, 10, -4 }, { -25604, 10, -4 }, { -23032, 10, -4 }, { -24216, 10, -4 }, { 9875, 10, -4 }, { 11204, 10, -4 }, { -2462, 10, -3 }, { 27955, 10, -4 }, { -25806, 10, -4 }, { -2685, 10, -3 }, { 21487, 10, -4 }, { 22814, 10, -4 }, { 20074, 10, -4 }, { 17376, 10, -4 }, { -2531, 10, -4 }, { -16131, 10, -4 }, { 40357, 10, -4 }, { 32758, 10, -4 }, { 27756, 10, -4 }, { 42853, 10, -4 }, { 40407, 10, -4 }, { -21572, 10, -4 }, { -19844, 10, -4 }, { -24151, 10, -4 }, { 4954, 10, -4 }, { 7391, 10, -4 }, { -25195, 10, -4 }, { -2696, 10, -3 }, { -37064, 10, -4 }, { 25364, 10, -4 }, { 27793, 10, -4 }, { 45431, 10, -4 }, { 37906, 10, -4 }, { 47475, 10, -4 }, { 34735, 10, -4 }, { 25953, 10, -4 }, { 52735, 10, -4 }, { 48378, 10, -4 }, { -20414, 10, -4 }, { -31083, 10, -4 }, { -12978, 10, -4 } }, z { { -12366, 10, -4 }, { 14042, 10, -4 }, { -4103, 10, -4 }, { 20882, 10, -4 }, { -2574, 10, -3 }, { -10083, 10, -4 }, { -11666, 10, -4 }, { 1806, 10, -4 }, { -4208, 10, -4 }, { -2973, 10, -4 }, { -935, 10, -4 }, { 9563, 10, -4 }, { 10581, 10, -4 }, { 6465, 10, -4 }, { -8422, 10, -4 }, { -1449, 10, -3 }, { 8707, 10, -4 }, { -1347, 10, -3 }, { 145, 10, -4 }, { 12922, 10, -4 }, { -1963, 10, -4 }, { 5085, 10, -4 }, { -8566, 10, -4 }, { -605, 10, -4 }, { 144, 10, -4 }, { 15623, 10, -4 }, { 9798, 10, -4 }, { -17805, 10, -4 }, { 443, 10, -4 }, { -13183, 10, -4 }, { 33295, 10, -4 }, { 1077, 10, -4 }, { 20062, 10, -4 }, { 9975, 10, -4 }, { -16684, 10, -4 }, { -24341, 10, -4 }, { -22529, 10, -4 }, { 785, 10, -4 }, { 2125, 10, -3 }, { -5402, 10, -4 }, { 20625, 10, -4 }, { 23122, 10, -4 }, { 8472, 10, -4 }, { 20421, 10, -4 }, { -28473, 10, -4 }, { 3881, 10, -4 }, { -20312, 10, -4 }, { 4121, 10, -3 }, { 3513, 10, -3 }, { 34033, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034C99E30000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 904926, 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 { 45763, 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 { "10006869 2 18337374020624701271", "10721379 63 16460453555444909149", "1100329 8 17689434889035204590", "11578080 2 16879602939776029623", "12107698 1 18410854377997525958", "12156800 1 18194098769359174314", "12539773 59 12796314155004774950", "12553582 1 17550101468412556424", "12788726 201 18116441521103601660", "13122387 1 18412262818059108496", "13402501 40 18268710700174522872", "13560911 43 18262232326450912376", "1361 2 17837771488912966187", "14251757 17 18202008690210980702", "14725015 67 18337380621456328243", "15840311 113 17772780306521742171", "19311894 1 17982181015113204486", "19930381 70 18055917842642729115", "20764821 26 17833822777190114433", "20905425 154 18409444765319440727", "22113638 7 17764022862891741957", "3493558 16 17772213030887368243", "35225 105 16227753253411399258", "463206 1 18125438609747170133", "469060 322 17530685437543120981", "508706 21 18409166584566763652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6328, 10, -1 }, { 83, 10, -1 }, { 596, 10, -2 }, { 204, 10, -2 }, { 168, 10, -2 }, { 464, 10, -2 }, { -73, 10, -2 }, { -225, 10, -2 }, { 93, 10, -2 }, { 18, 10, -1 }, { -5, 10, -1 }, { -125, 10, -2 }, { -56, 10, -2 }, { 163, 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 { 1360998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3495, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 265, 262, 109, 58, 99, 38, 149, 192, 236, 284, 223, 139, 194, 193, 237, 64, 156, 195, 164, 283, 9, 281, 291, 198, 201, 21, 264, 112, 287, 26, 260, 154, 88, 132, 229, 278, 14, 120, 188, 234, 150, 30, 266, 176, 209, 124, 220, 89, 96, 196, 33, 227, 152, 1, 68, 147, 199, 167, 170, 72, 189, 115, 263, 144, 73, 274, 28, 45, 39, 159, 169, 122, 119, 268, 125, 244, 248, 82, 205, 270, 106, 282, 61, 171, 90, 213, 235, 129, 225, 261, 29, 162, 25, 157, 54, 251, 246, 71, 289, 151, 80, 203, 275, 252, 50, 104, 62, 70, 272, 146, 107, 179, 215, 241, 224, 95, 290, 137, 63, 181, 212, 269, 74, 197, 254, 160, 91, 116, 121, 98, 35, 267, 43, 245, 242, 3, 136, 138, 231, 182, 56, 155, 288, 256, 66, 44, 247, 85, 168, 226, 165, 141, 60, 238, 172, 51, 271, 221, 228, 114, 67, 49, 34, 18, 145, 222, 6, 230, 285, 93, 207, 69, 135, 249, 175, 41, 239, 10, 191, 216, 84, 161, 163, 123, 46, 258, 86, 174, 259, 27, 233, 186, 142, 11, 55, 158, 37, 250, 148, 218, 253, 130, 204, 32, 211, 180, 105, 206, 77, 40, 94, 118, 178, 76, 59, 184, 48, 23, 103, 187, 277, 140, 127, 177, 87, 276, 134, 217, 185, 173, 97, 257, 102, 57, 47, 53, 166, 208, 4, 101, 75, 286, 143, 153, 78, 232, 111, 52, 110, 83, 92, 219, 200, 240, 19, 8, 128, 279, 20, 243, 131, 255, 126, 190, 12, 214, 79, 65, 108, 280, 5, 31, 273, 117, 113, 183, 133, 17, 36, 81, 22, 16, 100, 2, 202, 210, 13, 7, 42, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.49", "10 0.08", "11 0.03", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.18", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.04", "23 0.23", "24 0.33", "25 0.11", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.27", "30 -0.15", "31 0.28", "32 0.49", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.56", "9 -0.01" } }, { 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 { 6, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 7 22 23 24 rings", "6 10 11 12 13 16 18 rings", "6 22 23 27 28 29 30 rings", "6 9 14 15 17 20 21 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }