PC-Compound ::= { id { id cid 4039 }, 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 }, element { cl, o, o, o, n, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 7, 11, 10, 12, 11, 6, 8, 9, 7, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 11, 28, 29, 13, 14, 15, 30, 16, 31, 17, 32, 17, 33 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -67733, 10, -4 }, { 21574, 10, -4 }, { -12398, 10, -4 }, { 12431, 10, -4 }, { 58415, 10, -4 }, { 4477, 10, -3 }, { 34654, 10, -4 }, { 60856, 10, -4 }, { 681, 10, -2 }, { -1833, 10, -4 }, { 11267, 10, -4 }, { -25109, 10, -4 }, { -27762, 10, -4 }, { -35831, 10, -4 }, { -40908, 10, -4 }, { -48977, 10, -4 }, { -51516, 10, -4 }, { 42883, 10, -4 }, { 43133, 10, -4 }, { 35743, 10, -4 }, { 3567, 10, -3 }, { 55739, 10, -4 }, { 5802, 10, -3 }, { 71503, 10, -4 }, { 78306, 10, -4 }, { 6754, 10, -3 }, { 66446, 10, -4 }, { -2307, 10, -4 }, { -1918, 10, -4 }, { -19957, 10, -4 }, { -33937, 10, -4 }, { -42745, 10, -4 }, { -57143, 10, -4 } }, y { { 10952, 10, -4 }, { 2444, 10, -4 }, { -8576, 10, -4 }, { -18737, 10, -4 }, { 3033, 10, -4 }, { 8267, 10, -4 }, { -3079, 10, -4 }, { -6033, 10, -4 }, { 1399, 10, -3 }, { 809, 10, -4 }, { -6575, 10, -4 }, { -4087, 10, -4 }, { 9642, 10, -4 }, { -13098, 10, -4 }, { 14279, 10, -4 }, { -846, 10, -3 }, { 5229, 10, -4 }, { 14809, 10, -4 }, { 14458, 10, -4 }, { -9747, 10, -4 }, { -8893, 10, -4 }, { -15619, 10, -4 }, { -1663, 10, -4 }, { -8619, 10, -4 }, { 10129, 10, -4 }, { 19941, 10, -4 }, { 2066, 10, -3 }, { 751, 10, -3 }, { 6295, 10, -4 }, { 17176, 10, -4 }, { -23781, 10, -4 }, { 24972, 10, -4 }, { -15629, 10, -4 } }, z { { 1325, 10, -4 }, { -984, 10, -4 }, { -728, 10, -4 }, { -1797, 10, -4 }, { -1964, 10, -4 }, { -1427, 10, -4 }, { -1695, 10, -4 }, { 9249, 10, -4 }, { -1878, 10, -4 }, { -322, 10, -4 }, { -1123, 10, -4 }, { -272, 10, -4 }, { 589, 10, -4 }, { -633, 10, -4 }, { 1083, 10, -4 }, { -141, 10, -4 }, { 718, 10, -4 }, { -10038, 10, -4 }, { 7499, 10, -4 }, { 6912, 10, -4 }, { -1094, 10, -3 }, { 7945, 10, -4 }, { 18893, 10, -4 }, { 9805, 10, -4 }, { -2874, 10, -4 }, { 7311, 10, -4 }, { -10414, 10, -4 }, { -8986, 10, -4 }, { 9168, 10, -4 }, { 923, 10, -4 }, { -1296, 10, -4 }, { 1753, 10, -4 }, { -433, 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 "00000FC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 405427, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20305, 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 { "10 15 18187089455303499025", "10354089 29 17676207974933309444", "10411042 1 17907296908343078503", "106641 1 18410868659955340681", "10968037 39 18343019995916881141", "11315181 36 18040717013232720639", "12091667 2 18342458174822615759", "12107183 9 17613709319874833664", "12236239 1 18259702311308611010", "12596602 18 17603586348204156752", "12616971 3 16226335901234635167", "12714333 28 17418093213206799906", "13167372 99 18335701620473415092", "13533116 47 14620527688410202678", "13685833 64 8646766703120170661", "1420 363 13262396657198400280", "14251764 18 18261110794003485293", "14350574 20 10663813079457263415", "14729087 3 18343016687927296241", "14933364 13 18410858772138966132", "15048467 5 18411138030416699365", "15501527 16 18412547600413441913", "17834076 25 18410573985162007145", "18335252 98 18411423917438198531", "20281389 69 18259702289902710140", "20621476 66 18409451418640409692", "20645477 56 18412825777097842823", "20767249 213 18410856559808783029", "21150785 3 15339112446953260661", "220451 1 17167580501489108746", "22224240 67 16153708743003855417", "23402539 116 18409725188155816599", "23536379 177 18335137588145550258", "23559900 14 18272363205051379593", "2916195 48 18201432623485420976", "300161 21 18334010571573759623", "351380 3 9079115544576739508", "3545911 37 18412827971541359445", "4073 2 18114187466627537994", "42788 4 18410575097933083198", "441001 317 18201722834093373785", "465052 167 11386363738889304656", "5104073 3 18190188893099585595", "542803 24 18407758144789737986", "59682541 35 18261964037408773097", "59755656 520 17967810569779011354", "67856867 119 18189339128860875381" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32913, 10, -2 }, { 1885, 10, -2 }, { 146, 10, -2 }, { 66, 10, -2 }, { 1429, 10, -2 }, { 7, 10, -2 }, { -6, 10, -2 }, { -673, 10, -2 }, { -138, 10, -2 }, { -42, 10, -2 }, { 3, 10, -2 }, { 29, 10, -2 }, { 1, 10, -2 }, { -51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 653125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1971, 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, 35, 176, 98, 22, 143, 172, 46, 154, 102, 191, 113, 81, 40, 30, 117, 139, 19, 169, 153, 25, 123, 43, 173, 94, 93, 84, 188, 39, 42, 165, 3, 68, 60, 38, 137, 57, 74, 108, 193, 86, 79, 73, 12, 23, 171, 114, 106, 28, 2, 55, 132, 13, 107, 27, 116, 69, 44, 10, 64, 76, 80, 36, 194, 104, 50, 146, 34, 135, 130, 58, 87, 67, 18, 192, 37, 181, 7, 187, 184, 112, 92, 178, 133, 182, 75, 96, 45, 99, 148, 16, 134, 85, 170, 51, 186, 175, 185, 26, 71, 97, 120, 151, 52, 128, 167, 8, 156, 31, 164, 83, 88, 91, 15, 163, 138, 65, 48, 136, 131, 101, 77, 82, 166, 111, 122, 158, 140, 95, 32, 5, 17, 157, 78, 159, 21, 20, 63, 145, 14, 190, 90, 4, 115, 33, 24, 59, 103, 72, 11, 124, 152, 121, 109, 125, 162, 61, 150, 127, 183, 6, 105, 9, 168, 141, 179, 174, 110, 89, 160, 29, 54, 144, 147, 149, 62, 56, 161, 142, 53, 129, 47, 119, 49, 70, 118, 100, 126, 155, 41, 189, 66, 177, 180 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.18", "10 0.34", "11 0.66", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "2 -0.43", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.81", "6 0.27", "7 0.28", "8 0.27", "9 0.27" } }, { 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 { "4", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 1 } }