PC-Compound ::= { id { id cid 1738739 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { cl, o, o, o, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 21, 26, 21, 27, 17, 20, 7, 8, 34, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 12, 42, 43, 13, 44, 45, 14, 46, 47, 15, 48, 49, 16, 50, 51, 17, 18, 17, 52, 53, 19, 21, 20, 22, 23, 24, 54, 25, 55, 25, 56, 57, 27, 58, 59, 28, 29, 30, 31, 60, 32, 61, 33, 62, 33, 63 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 93125, 10, -4 }, { 1406, 10, -3 }, { 5447, 10, -4 }, { 33408, 10, -4 }, { -31667, 10, -4 }, { -50705, 10, -4 }, { -3593, 10, -3 }, { -60503, 10, -4 }, { -30376, 10, -4 }, { -6146, 10, -3 }, { -15746, 10, -4 }, { -64376, 10, -4 }, { -13539, 10, -4 }, { -53599, 10, -4 }, { -17347, 10, -4 }, { -39833, 10, -4 }, { -29072, 10, -4 }, { -8406, 10, -4 }, { -11034, 10, -4 }, { -22961, 10, -4 }, { 4153, 10, -4 }, { -2119, 10, -4 }, { -25648, 10, -4 }, { -5025, 10, -4 }, { -16816, 10, -4 }, { 2685, 10, -3 }, { 36737, 10, -4 }, { 50835, 10, -4 }, { 54357, 10, -4 }, { 59799, 10, -4 }, { 67545, 10, -4 }, { 72986, 10, -4 }, { 76859, 10, -4 }, { -53569, 10, -4 }, { -51782, 10, -4 }, { -30095, 10, -4 }, { -34482, 10, -4 }, { -57949, 10, -4 }, { -70481, 10, -4 }, { -31006, 10, -4 }, { -36418, 10, -4 }, { -52513, 10, -4 }, { -69594, 10, -4 }, { -10045, 10, -4 }, { -11772, 10, -4 }, { -73891, 10, -4 }, { -65824, 10, -4 }, { -18553, 10, -4 }, { -2952, 10, -4 }, { -52745, 10, -4 }, { -57068, 10, -4 }, { -4022, 10, -3 }, { -37339, 10, -4 }, { 7197, 10, -4 }, { -34829, 10, -4 }, { 1875, 10, -4 }, { -19182, 10, -4 }, { 30375, 10, -4 }, { 25756, 10, -4 }, { 47447, 10, -4 }, { 5699, 10, -3 }, { 70425, 10, -4 }, { 80137, 10, -4 } }, y { { 16775, 10, -4 }, { -4176, 10, -4 }, { -793, 10, -4 }, { -3506, 10, -4 }, { -19231, 10, -4 }, { 39508, 10, -4 }, { 36375, 10, -4 }, { 28139, 10, -4 }, { 24795, 10, -4 }, { 24806, 10, -4 }, { 21568, 10, -4 }, { 1003, 10, -3 }, { 14239, 10, -4 }, { 123, 10, -4 }, { -395, 10, -4 }, { 2363, 10, -4 }, { -5852, 10, -4 }, { -9362, 10, -4 }, { -23099, 10, -4 }, { -27672, 10, -4 }, { -4351, 10, -4 }, { -32149, 10, -4 }, { -4133, 10, -3 }, { -45758, 10, -4 }, { -50355, 10, -4 }, { 549, 10, -4 }, { 138, 10, -4 }, { 4302, 10, -4 }, { 8367, 10, -4 }, { 3918, 10, -4 }, { 12254, 10, -4 }, { 7807, 10, -4 }, { 11975, 10, -4 }, { 48387, 10, -4 }, { 42206, 10, -4 }, { 45398, 10, -4 }, { 34475, 10, -4 }, { 19393, 10, -4 }, { 31162, 10, -4 }, { 27631, 10, -4 }, { 15769, 10, -4 }, { 27897, 10, -4 }, { 30799, 10, -4 }, { 30941, 10, -4 }, { 15778, 10, -4 }, { 7297, 10, -4 }, { 8836, 10, -4 }, { 19487, 10, -4 }, { 15135, 10, -4 }, { 377, 10, -4 }, { -1001, 10, -3 }, { -425, 10, -4 }, { 12933, 10, -4 }, { -28905, 10, -4 }, { -45167, 10, -4 }, { -52726, 10, -4 }, { -60953, 10, -4 }, { -603, 10, -3 }, { 10896, 10, -4 }, { 8756, 10, -4 }, { 706, 10, -4 }, { 15485, 10, -4 }, { 7539, 10, -4 } }, z { { -2706, 10, -4 }, { 245, 10, -4 }, { -20832, 10, -4 }, { 18621, 10, -4 }, { 7649, 10, -4 }, { -8133, 10, -4 }, { -534, 10, -3 }, { -5, 10, -1 }, { -13716, 10, -4 }, { 994, 10, -3 }, { -10451, 10, -4 }, { 12837, 10, -4 }, { 2877, 10, -4 }, { 8202, 10, -4 }, { 2613, 10, -4 }, { 14637, 10, -4 }, { 793, 10, -3 }, { -3422, 10, -4 }, { -3929, 10, -4 }, { 1855, 10, -4 }, { -9121, 10, -4 }, { -9952, 10, -4 }, { 1456, 10, -4 }, { -10242, 10, -4 }, { -4518, 10, -4 }, { -412, 10, -3 }, { 7367, 10, -4 }, { 4845, 10, -4 }, { -7827, 10, -4 }, { 15287, 10, -4 }, { -10183, 10, -4 }, { 12932, 10, -4 }, { 197, 10, -4 }, { -2362, 10, -4 }, { -18713, 10, -4 }, { -758, 10, -3 }, { 5323, 10, -4 }, { -11019, 10, -4 }, { -8438, 10, -4 }, { -24298, 10, -4 }, { -12577, 10, -4 }, { 15397, 10, -4 }, { 14238, 10, -4 }, { -10249, 10, -4 }, { -18818, 10, -4 }, { 8112, 10, -4 }, { 23646, 10, -4 }, { 11048, 10, -4 }, { 563, 10, -3 }, { -2715, 10, -4 }, { 10625, 10, -4 }, { 25239, 10, -4 }, { 14361, 10, -4 }, { -14517, 10, -4 }, { 5868, 10, -4 }, { -14899, 10, -4 }, { -4683, 10, -4 }, { -12134, 10, -4 }, { -7535, 10, -4 }, { -1617, 10, -3 }, { 25269, 10, -4 }, { -20154, 10, -4 }, { 21115, 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 "001A87F300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 917453, 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 { 30478, 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 { "10074138 170 18334848468148541955", "10165383 225 18272939318963161499", "10190206 1 18270664451286558575", "10290309 65 18340210682935267258", "10369192 42 18412263900670546189", "10411042 1 17833833047032477647", "11136131 41 18116711820976828635", "11578080 2 18055637214508169633", "12166972 35 11599999951487870098", "12988421 55 18271257023491990747", "13757389 114 18340207500654605935", "14294032 229 18410572911736850154", "14415360 78 18202561778698510457", "14904385 31 18335700507670697341", "15230672 131 18411137992902132846", "15326921 28 18338222770123034112", "17980427 23 17676776392195690893", "21033648 29 18339088089931385028", "21304303 172 18267018547864509151", "21859007 373 18191026711990091004", "23522609 53 17823996708909842988", "23523766 6 17190651807199390823", "23559900 14 17986423090309104150", "24771293 8 18339086995907487473", "4403749 210 18334569119165240477", "4409770 3 18337101354435738039", "4938544 92 18411698833234573946", "5265222 85 18410854352101011257", "563151 97 18339913841240831215", "6009941 240 17988649640394917586", "6086070 43 16415186898147015842", "6669772 16 18199751349610123863", "9896288 288 18265339575875865891" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65841, 10, -2 }, { 2007, 10, -2 }, { 547, 10, -2 }, { 144, 10, -2 }, { 4353, 10, -2 }, { 601, 10, -2 }, { -1, 10, -1 }, { -2179, 10, -2 }, { -488, 10, -2 }, { -1008, 10, -2 }, { 216, 10, -2 }, { 15, 10, -2 }, { -25, 10, -2 }, { 51, 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 { 1398716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3652, 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, 36, 222, 22, 219, 60, 173, 98, 208, 170, 237, 246, 107, 96, 211, 84, 198, 100, 225, 164, 232, 148, 102, 48, 220, 218, 43, 155, 172, 239, 29, 171, 119, 77, 168, 216, 28, 240, 179, 118, 207, 182, 53, 226, 187, 193, 83, 70, 124, 210, 199, 103, 184, 229, 87, 128, 10, 231, 17, 166, 20, 56, 149, 236, 214, 54, 138, 162, 129, 69, 150, 227, 186, 228, 27, 120, 167, 85, 76, 95, 160, 185, 169, 79, 25, 140, 136, 71, 21, 104, 126, 7, 5, 88, 19, 108, 234, 192, 51, 224, 106, 93, 176, 31, 204, 130, 249, 180, 223, 115, 154, 64, 143, 61, 2, 46, 116, 206, 200, 8, 109, 72, 33, 174, 137, 18, 13, 141, 217, 39, 146, 86, 230, 99, 191, 213, 45, 250, 189, 111, 161, 14, 147, 201, 127, 190, 157, 244, 251, 105, 40, 11, 81, 6, 63, 134, 145, 125, 38, 247, 89, 114, 112, 159, 44, 75, 74, 94, 92, 66, 23, 235, 73, 16, 194, 57, 30, 123, 68, 58, 32, 241, 50, 205, 4, 175, 178, 9, 55, 90, 65, 135, 15, 252, 209, 26, 59, 42, 132, 163, 238, 12, 212, 35, 24, 183, 91, 202, 215, 121, 242, 47, 131, 34, 139, 62, 243, 152, 196, 117, 80, 110, 188, 41, 78, 37, 156, 3, 165, 195, 144, 113, 52, 181, 233, 203, 67, 245, 82, 97, 142, 158, 133, 151, 197, 248, 177, 153, 49, 221, 101, 122 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.18", "13 0.14", "15 -0.14", "16 0.14", "17 0.17", "18 0.09", "2 -0.43", "20 0.31", "21 0.63", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.34", "27 0.42", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.18", "4 -0.57", "5 -0.62", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "60 0.15", "61 0.15", "62 0.15", "63 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 19 20 22 23 24 25 rings", "6 28 29 30 31 32 33 rings", "6 5 15 17 18 19 20 rings" } } }, count { heavy-atom 33, 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 2 } }