PC-Compounds ::= { { id { id cid 4518078 }, 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 }, element { cl, s, s, o, o, o, o, o, o, n, n, 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 }, charge { { aid 8, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 26, 4, 5, 10, 18, 6, 7, 12, 22, 13, 13, 16, 36, 16, 17, 19, 38, 27, 15, 16, 30, 31, 17, 32, 33, 34, 35, 20, 21, 20, 23, 37, 24, 39, 25, 26, 24, 40, 41, 27, 42, 28, 29, 29, 43, 44 }, order { single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 32492, 10, -4 }, { -28286, 10, -4 }, { 23837, 10, -4 }, { -17273, 10, -4 }, { -38888, 10, -4 }, { 20815, 10, -4 }, { 35621, 10, -4 }, { 20427, 10, -4 }, { 16349, 10, -4 }, { -35144, 10, -4 }, { -15358, 10, -4 }, { 10182, 10, -4 }, { 19689, 10, -4 }, { -35313, 10, -4 }, { -25577, 10, -4 }, { -28015, 10, -4 }, { -12256, 10, -4 }, { -21532, 10, -4 }, { -3207, 10, -4 }, { -8541, 10, -4 }, { -29359, 10, -4 }, { 24972, 10, -4 }, { -10947, 10, -4 }, { -24023, 10, -4 }, { 21976, 10, -4 }, { 28701, 10, -4 }, { 22731, 10, -4 }, { 29455, 10, -4 }, { 26471, 10, -4 }, { -36142, 10, -4 }, { -45215, 10, -4 }, { -25662, 10, -4 }, { -27917, 10, -4 }, { -531, 10, -3 }, { -7573, 10, -4 }, { -45241, 10, -4 }, { -2722, 10, -4 }, { 11653, 10, -4 }, { -3958, 10, -3 }, { -6888, 10, -4 }, { -30055, 10, -4 }, { 19035, 10, -4 }, { 32342, 10, -4 }, { 27151, 10, -4 } }, y { { -8393, 10, -4 }, { 241, 10, -4 }, { -22391, 10, -4 }, { 825, 10, -3 }, { -4041, 10, -4 }, { -25108, 10, -4 }, { -28128, 10, -4 }, { 37383, 10, -4 }, { 19345, 10, -4 }, { 7914, 10, -4 }, { 18561, 10, -4 }, { -25531, 10, -4 }, { 24903, 10, -4 }, { 21768, 10, -4 }, { 32745, 10, -4 }, { 15978, 10, -4 }, { 2705, 10, -3 }, { -14329, 10, -4 }, { -25591, 10, -4 }, { -14087, 10, -4 }, { -25711, 10, -4 }, { -4832, 10, -4 }, { -37155, 10, -4 }, { -37214, 10, -4 }, { 2931, 10, -4 }, { 966, 10, -4 }, { 16827, 10, -4 }, { 1486, 10, -3 }, { 2279, 10, -3 }, { 14206, 10, -4 }, { 25494, 10, -4 }, { 35286, 10, -4 }, { 41827, 10, -4 }, { 35028, 10, -4 }, { 20918, 10, -4 }, { 6639, 10, -4 }, { -4986, 10, -4 }, { -31415, 10, -4 }, { -2594, 10, -3 }, { -46178, 10, -4 }, { -46215, 10, -4 }, { -1714, 10, -4 }, { 19668, 10, -4 }, { 33581, 10, -4 } }, z { { 27648, 10, -4 }, { -13564, 10, -4 }, { -205, 10, -4 }, { -18556, 10, -4 }, { -22485, 10, -4 }, { -1413, 10, -3 }, { 601, 10, -3 }, { -18715, 10, -4 }, { -30541, 10, -4 }, { 91, 10, -4 }, { 8067, 10, -4 }, { 935, 10, -3 }, { -19798, 10, -4 }, { 2081, 10, -3 }, { 24385, 10, -4 }, { 9165, 10, -4 }, { 1977, 10, -3 }, { -6177, 10, -4 }, { 4397, 10, -4 }, { -1414, 10, -4 }, { -5313, 10, -4 }, { 1612, 10, -4 }, { 5353, 10, -4 }, { 498, 10, -4 }, { -9485, 10, -4 }, { 13636, 10, -4 }, { -8525, 10, -4 }, { 14597, 10, -4 }, { 3517, 10, -4 }, { 28672, 10, -4 }, { 18107, 10, -4 }, { 35019, 10, -4 }, { 18696, 10, -4 }, { 16969, 10, -4 }, { 27552, 10, -4 }, { 1541, 10, -4 }, { -192, 10, -3 }, { 17656, 10, -4 }, { -8961, 10, -4 }, { 9854, 10, -4 }, { 1255, 10, -4 }, { -18846, 10, -4 }, { 2391, 10, -3 }, { 4639, 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 "0044F0BE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556728, 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 { 66096, 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 { "11244481 83 16010187243888777868", "12156800 1 15378623504376239689", "12539773 59 18129357372731347303", "12788726 201 18126019397184581553", "13402501 40 16757190281349550193", "13965767 371 17475219215774735251", "14932702 115 15377427506640988765", "15420108 30 16619259258080293785", "17974551 9 17487603140114122338", "20600515 1 17974250375165114018", "20715895 44 17970878212153537255", "20764821 26 17694484245824740801", "22749437 52 18338219548865387175", "23419403 2 16686748557192749978", "23558518 356 18272647905363900131", "23559900 14 18263073469852645358", "35225 105 17909592554717363321", "3797600 57 17467633032557120318", "469060 322 15797944382768376201", "539174 4 18052815841252457201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55124, 10, -2 }, { 665, 10, -2 }, { 522, 10, -2 }, { 257, 10, -2 }, { 8, 10, -1 }, { 86, 10, -2 }, { -57, 10, -2 }, { -8, 10, -1 }, { 74, 10, -2 }, { 151, 10, -2 }, { 12, 10, -1 }, { -57, 10, -2 }, { -228, 10, -2 }, { -289, 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 { 1149831, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3138, 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 { 2, 246, 127, 53, 76, 43, 55, 84, 216, 173, 197, 234, 64, 106, 163, 215, 199, 135, 194, 114, 228, 30, 217, 37, 155, 97, 14, 175, 113, 3, 41, 247, 129, 176, 56, 242, 188, 214, 157, 184, 149, 85, 232, 167, 66, 130, 21, 13, 210, 93, 178, 92, 74, 38, 224, 105, 238, 1, 108, 46, 205, 131, 169, 128, 32, 89, 225, 154, 107, 244, 240, 189, 180, 213, 5, 26, 243, 222, 200, 67, 88, 112, 78, 179, 192, 218, 147, 19, 165, 153, 123, 94, 54, 110, 133, 174, 12, 20, 226, 229, 196, 204, 109, 152, 15, 186, 117, 142, 158, 115, 98, 139, 148, 49, 52, 203, 166, 63, 195, 177, 73, 111, 146, 82, 24, 219, 212, 208, 209, 86, 181, 96, 18, 77, 31, 51, 70, 239, 102, 42, 11, 164, 237, 144, 61, 33, 126, 221, 124, 233, 120, 23, 198, 29, 211, 245, 182, 87, 81, 231, 48, 125, 104, 22, 83, 220, 27, 40, 122, 160, 150, 185, 103, 201, 119, 72, 34, 35, 202, 59, 151, 134, 80, 170, 190, 162, 69, 7, 132, 191, 141, 45, 71, 6, 206, 156, 171, 159, 62, 223, 230, 90, 79, 116, 121, 57, 183, 143, 4, 236, 118, 68, 39, 99, 193, 58, 25, 241, 65, 75, 227, 60, 47, 100, 161, 187, 44, 50, 168, 9, 140, 91, 28, 36, 145, 95, 207, 137, 235, 10, 101, 172, 17, 138, 16, 136, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.79", "11 -0.7", "12 -0.76", "13 0.91", "14 0.06", "16 0.63", "17 0.25", "18 -0.01", "19 0.2", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 0.13", "28 -0.15", "29 -0.15", "3 1.45", "36 0.42", "37 0.15", "38 0.42", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.65", "7 -0.65", "8 -0.52", "9 -0.52" } }, { 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 { 76, 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 { "13", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "5 11 14 15 16 17 rings", "6 18 19 20 21 23 24 rings", "6 22 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 3 } } }