PC-Compounds ::= { { id { id cid 3240114 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 3, 4, 8, 11, 21, 25, 16, 20, 19, 23, 20, 9, 12, 16, 12, 31, 32, 13, 14, 15, 17, 26, 18, 27, 16, 28, 19, 29, 19, 30, 21, 22, 24, 33, 34, 35, 36, 25, 37, 38 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { -23285, 10, -4 }, { 58872, 10, -4 }, { -25347, 10, -4 }, { -2741, 10, -3 }, { 21968, 10, -4 }, { -43742, 10, -4 }, { 3767, 10, -3 }, { -6082, 10, -4 }, { -188, 10, -4 }, { -2624, 10, -4 }, { -29344, 10, -4 }, { 1844, 10, -4 }, { -31144, 10, -4 }, { -32384, 10, -4 }, { 14555, 10, -4 }, { 12692, 10, -4 }, { -35986, 10, -4 }, { -37225, 10, -4 }, { -39026, 10, -4 }, { 34444, 10, -4 }, { 43186, 10, -4 }, { 40267, 10, -4 }, { -45336, 10, -4 }, { 51418, 10, -4 }, { 62206, 10, -4 }, { -28783, 10, -4 }, { -30995, 10, -4 }, { 23676, 10, -4 }, { -37133, 10, -4 }, { -39559, 10, -4 }, { -12466, 10, -4 }, { 3766, 10, -4 }, { 30806, 10, -4 }, { -5278, 10, -3 }, { -49172, 10, -4 }, { -35743, 10, -4 }, { 51523, 10, -4 }, { 71885, 10, -4 } }, y { { -20121, 10, -4 }, { 8003, 10, -4 }, { -25711, 10, -4 }, { -27009, 10, -4 }, { -888, 10, -4 }, { 35135, 10, -4 }, { -131, 10, -2 }, { -18758, 10, -4 }, { -6992, 10, -4 }, { -42253, 10, -4 }, { -376, 10, -3 }, { -29554, 10, -4 }, { 3522, 10, -4 }, { 2028, 10, -4 }, { -24436, 10, -4 }, { -10502, 10, -4 }, { 16591, 10, -4 }, { 15097, 10, -4 }, { 22379, 10, -4 }, { -2948, 10, -4 }, { 8618, 10, -4 }, { 20078, 10, -4 }, { 42007, 10, -4 }, { 28947, 10, -4 }, { 23628, 10, -4 }, { -786, 10, -4 }, { -3427, 10, -4 }, { -30218, 10, -4 }, { 21679, 10, -4 }, { 19561, 10, -4 }, { -44644, 10, -4 }, { -50143, 10, -4 }, { 22343, 10, -4 }, { 37123, 10, -4 }, { 51999, 10, -4 }, { 43369, 10, -4 }, { 38731, 10, -4 }, { 2817, 10, -3 } }, z { { 221, 10, -4 }, { 6629, 10, -4 }, { 13462, 10, -4 }, { -11863, 10, -4 }, { -3201, 10, -4 }, { -2153, 10, -4 }, { 8472, 10, -4 }, { -749, 10, -4 }, { -1753, 10, -4 }, { 521, 10, -4 }, { -484, 10, -4 }, { -485, 10, -4 }, { 11276, 10, -4 }, { -12804, 10, -4 }, { -143, 10, -3 }, { -218, 10, -3 }, { 10716, 10, -4 }, { -13366, 10, -4 }, { -1606, 10, -4 }, { 2383, 10, -4 }, { 258, 10, -4 }, { -6335, 10, -4 }, { 10248, 10, -4 }, { -6246, 10, -4 }, { 469, 10, -4 }, { 20967, 10, -4 }, { -22095, 10, -4 }, { -1755, 10, -4 }, { 20226, 10, -4 }, { -22994, 10, -4 }, { 1157, 10, -4 }, { 686, 10, -4 }, { -11081, 10, -4 }, { 16629, 10, -4 }, { 7937, 10, -4 }, { 15356, 10, -4 }, { -10871, 10, -4 }, { 2052, 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 "003170B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 600588, 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 { 45688, 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 { "100830 2 17970364808996298388", "10411042 1 17401767922330687454", "10670039 82 18191319367231143860", "10937287 8 18340206297773287719", "11135609 187 18337096888192736829", "11135609 201 18343305876955324001", "11477941 20 17698994412320171396", "12107183 9 18262504902656598242", "12390115 104 18410583911237597382", "12422481 6 17386000651047265092", "12788726 201 18122327236648762986", "12978246 48 18262242247572820772", "13103583 49 11386648455891272597", "13140716 1 18262520286438551002", "13583140 156 17022893562607364856", "13911852 28 8790013256253178601", "13965767 371 17968660402299120782", "14142880 1 18334573560255727015", "14251764 38 18411419540059123220", "14251764 75 18056207869269397257", "14347329 18 18412257359546098504", "14429114 114 17977947114238043748", "14508225 48 17406261609110086447", "14790565 3 18409731785689826124", "14848178 96 18341046307403270896", "14849402 71 17977670805547093603", "15142526 21 18046635504100092705", "17780758 139 12179832892857303212", "17834072 32 18409730625515860788", "17844677 252 18263649635915613150", "20715895 44 18267018350011124816", "21033650 10 18045805604796516638", "21401589 2 18334299734531537041", "22950370 63 9151167684095566952", "22956985 138 15806664712504790611", "23379529 103 8574168171406328440", "23559900 14 18130511843199083350", "245318 6 18041577900229849196", "283562 15 18336822113064385523", "350125 39 18339363097146056171", "474 4 18267298729828833179", "508706 21 18056749060659514568", "5104073 3 18113610210443372402", "57724786 102 18266459793555604400", "6034566 193 18271535199945023425", "633830 44 18270679766654567646", "636775 72 18125717036394795184", "7288768 16 18187089425444307081", "7808743 9 18411980273424330457", "9849439 229 18337399223345231013", "9981440 41 18408885131265700675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4779, 10, -1 }, { 1317, 10, -2 }, { 509, 10, -2 }, { 108, 10, -2 }, { 1555, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { 1557, 10, -2 }, { 73, 10, -2 }, { -439, 10, -2 }, { 39, 10, -2 }, { -93, 10, -2 }, { 23, 10, -2 }, { -115, 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 { 1016552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2679, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 244, 173, 35, 57, 212, 218, 184, 26, 188, 155, 193, 234, 28, 88, 12, 226, 115, 9, 56, 118, 237, 39, 64, 33, 238, 51, 109, 34, 59, 17, 185, 121, 199, 196, 38, 8, 143, 198, 119, 108, 21, 187, 107, 31, 18, 22, 169, 3, 217, 191, 223, 167, 74, 177, 190, 73, 151, 5, 2, 142, 231, 239, 42, 65, 20, 46, 242, 224, 75, 153, 235, 43, 40, 166, 63, 123, 126, 159, 66, 15, 61, 202, 80, 95, 90, 215, 209, 160, 133, 182, 203, 29, 23, 112, 219, 162, 241, 168, 186, 99, 158, 205, 174, 138, 83, 53, 181, 10, 200, 45, 230, 243, 135, 58, 222, 55, 81, 183, 41, 192, 19, 180, 69, 240, 114, 72, 97, 170, 164, 207, 213, 82, 85, 7, 27, 101, 116, 25, 32, 44, 60, 70, 150, 204, 189, 92, 14, 78, 89, 102, 120, 47, 129, 49, 127, 236, 110, 149, 140, 232, 148, 137, 77, 67, 96, 163, 214, 132, 76, 179, 176, 152, 156, 211, 13, 48, 24, 71, 79, 194, 139, 54, 11, 16, 125, 117, 93, 104, 37, 144, 197, 171, 6, 103, 172, 36, 216, 91, 30, 105, 84, 100, 130, 229, 227, 228, 178, 98, 146, 165, 94, 210, 201, 157, 161, 52, 220, 4, 175, 113, 124, 86, 111, 62, 233, 106, 147, 122, 195, 206, 87, 221, 145, 136, 50, 225, 134, 141, 131, 208, 154, 128, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.29", "10 -0.88", "11 -0.01", "12 -0.07", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.35", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.08", "20 0.81", "21 -0.05", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.11", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.4", "32 0.4", "33 0.15", "37 0.15", "38 0.15", "4 -0.65", "5 -0.21", "6 -0.36", "7 -0.57", "8 0.58", "9 -0.71" } }, { 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 10 cation", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 2 21 22 24 25 rings", "5 8 9 12 15 16 rings", "6 11 13 14 17 18 19 rings" } } }, count { heavy-atom 25, 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 } } }