PC-Compounds ::= { { id { id cid 43909072 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26 }, aid2 { 2, 3, 5, 8, 16, 17, 33, 9, 16, 34, 23, 26, 10, 11, 12, 13, 12, 27, 13, 28, 29, 30, 15, 16, 31, 32, 18, 19, 20, 23, 21, 35, 22, 36, 25, 37, 24, 38, 24, 39, 40, 41, 26, 42, 43 }, order { double, double, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 42904, 10, -4 }, { 48594, 10, -4 }, { 46832, 10, -4 }, { -2344, 10, -3 }, { 45966, 10, -4 }, { -16356, 10, -4 }, { 33197, 10, -4 }, { 25518, 10, -4 }, { -2263, 10, -4 }, { 19535, 10, -4 }, { 17611, 10, -4 }, { 5645, 10, -4 }, { 3721, 10, -4 }, { -39912, 10, -4 }, { -48523, 10, -4 }, { -25692, 10, -4 }, { 387, 10, -2 }, { -49037, 10, -4 }, { -56066, 10, -4 }, { 30417, 10, -4 }, { -57093, 10, -4 }, { -64121, 10, -4 }, { 39737, 10, -4 }, { -64635, 10, -4 }, { 23521, 10, -4 }, { 25238, 10, -4 }, { 25488, 10, -4 }, { 22037, 10, -4 }, { 1109, 10, -4 }, { -1716, 10, -4 }, { -3993, 10, -3 }, { -44263, 10, -4 }, { 47433, 10, -4 }, { -19824, 10, -4 }, { -43191, 10, -4 }, { -55742, 10, -4 }, { 29251, 10, -4 }, { -5749, 10, -3 }, { -6999, 10, -3 }, { 46198, 10, -4 }, { -70905, 10, -4 }, { 17002, 10, -4 }, { 2008, 10, -3 } }, y { { 12926, 10, -4 }, { 23999, 10, -4 }, { 11222, 10, -4 }, { 6128, 10, -4 }, { -1641, 10, -4 }, { 17652, 10, -4 }, { -29684, 10, -4 }, { 14313, 10, -4 }, { 16533, 10, -4 }, { 21178, 10, -4 }, { 8558, 10, -4 }, { 22289, 10, -4 }, { 967, 10, -3 }, { 15999, 10, -4 }, { 4081, 10, -4 }, { 12567, 10, -4 }, { -13448, 10, -4 }, { -1622, 10, -4 }, { -1363, 10, -4 }, { -20015, 10, -4 }, { -12769, 10, -4 }, { -12511, 10, -4 }, { -18639, 10, -4 }, { -18213, 10, -4 }, { -3141, 10, -3 }, { -35799, 10, -4 }, { 25673, 10, -4 }, { 3241, 10, -4 }, { 27648, 10, -4 }, { 4966, 10, -4 }, { 22428, 10, -4 }, { 22207, 10, -4 }, { -613, 10, -4 }, { 22796, 10, -4 }, { 2518, 10, -4 }, { 2972, 10, -4 }, { -16327, 10, -4 }, { -17213, 10, -4 }, { -16755, 10, -4 }, { -14209, 10, -4 }, { -26894, 10, -4 }, { -36685, 10, -4 }, { -44637, 10, -4 } }, z { { 416, 10, -4 }, { -7178, 10, -4 }, { 14352, 10, -4 }, { 16962, 10, -4 }, { -8262, 10, -4 }, { -2232, 10, -4 }, { 12611, 10, -4 }, { -357, 10, -4 }, { -1597, 10, -4 }, { -10924, 10, -4 }, { 9589, 10, -4 }, { -11543, 10, -4 }, { 8969, 10, -4 }, { 2399, 10, -4 }, { -92, 10, -4 }, { 6764, 10, -4 }, { -4436, 10, -4 }, { -12811, 10, -4 }, { 10302, 10, -4 }, { -13469, 10, -4 }, { -15137, 10, -4 }, { 7976, 10, -4 }, { 8368, 10, -4 }, { -4744, 10, -4 }, { -9477, 10, -4 }, { 3552, 10, -4 }, { -18821, 10, -4 }, { 17961, 10, -4 }, { -19841, 10, -4 }, { 17038, 10, -4 }, { -6489, 10, -4 }, { 10344, 10, -4 }, { -18391, 10, -4 }, { -10295, 10, -4 }, { -20985, 10, -4 }, { 20262, 10, -4 }, { -23623, 10, -4 }, { -25039, 10, -4 }, { 1607, 10, -3 }, { 15868, 10, -4 }, { -6554, 10, -4 }, { -16346, 10, -4 }, { 716, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "029DFFD000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 677958, 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 { 45691, 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 { "10763959 59 8574447429841732601", "11089746 13 9007065643162959353", "11595378 159 15769499711967277667", "11796584 16 17916310450430403341", "12422481 6 17489310725006717223", "12596602 18 17132117956778318945", "13150687 139 18044120028050207292", "13533116 47 18343023306761835529", "13583140 156 17488160643843894696", "1361 2 18335986449375991730", "14251740 57 18131075883388162006", "14347332 77 18409448056071692805", "15001296 14 18199743807679232791", "15119646 104 18413389831047847751", "15238133 3 9655276139523688958", "15250474 111 18272644645794900343", "15348495 7 11959726097147743157", "15537594 2 17988361563562628823", "15799311 1 18269010794330223435", "17134984 74 18337105778236657127", "17138139 8 17772459329607021486", "17857418 61 18343862204401178287", "18365409 1 17978517760745388828", "19301679 30 18409174299309423401", "19315092 285 18271520897550349722", "20567600 247 18341047506247733615", "20645477 70 18259707808798496432", "21197605 99 18339926025403770418", "21285901 2 17676486129373052948", "22224240 67 18341044229462435416", "23516275 137 17201112315590507134", "25222932 49 17775279516908291117", "314194 84 18411702114637268857", "33382 64 18342179972943248825", "338550 245 18338800134165685247", "4340502 62 17988916808614116584", "46194498 28 17604148241748675733", "463206 1 18271524316418643695", "5104073 3 18202002071492564881", "513532 50 13262688015322627458", "5326457 24 18412545410059190241", "7970288 3 18268428122261778599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50637, 10, -2 }, { 1553, 10, -2 }, { 365, 10, -2 }, { 141, 10, -2 }, { 2199, 10, -2 }, { 265, 10, -2 }, { 0, 10, 0 }, { 602, 10, -2 }, { -4, 10, -1 }, { -438, 10, -2 }, { -38, 10, -2 }, { 22, 10, -2 }, { 18, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1077172, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2799, 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 { 2, 179, 213, 165, 108, 77, 91, 40, 128, 134, 61, 101, 210, 152, 4, 106, 37, 161, 81, 167, 160, 157, 185, 80, 189, 33, 139, 162, 209, 27, 154, 62, 200, 83, 109, 174, 142, 6, 119, 73, 31, 94, 41, 175, 12, 150, 199, 70, 120, 188, 207, 170, 110, 43, 155, 76, 55, 131, 96, 104, 124, 64, 125, 113, 202, 206, 145, 214, 196, 195, 69, 42, 182, 26, 89, 65, 51, 102, 203, 66, 19, 18, 54, 193, 187, 68, 211, 107, 36, 138, 71, 169, 205, 127, 135, 60, 46, 204, 13, 163, 186, 183, 176, 86, 28, 92, 87, 121, 192, 151, 130, 93, 16, 103, 29, 21, 201, 197, 166, 140, 141, 148, 7, 45, 67, 97, 198, 116, 63, 184, 129, 122, 88, 126, 57, 149, 164, 180, 177, 181, 118, 171, 9, 44, 191, 143, 82, 1, 212, 208, 194, 3, 123, 75, 146, 85, 53, 98, 168, 172, 78, 173, 178, 15, 84, 147, 34, 132, 153, 5, 156, 22, 190, 117, 35, 38, 50, 100, 49, 105, 56, 17, 159, 95, 79, 11, 48, 72, 112, 133, 58, 23, 10, 59, 115, 215, 111, 52, 99, 14, 8, 47, 144, 32, 24, 137, 20, 74, 39, 114, 90, 25, 30, 136, 158 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.45", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.2", "15 -0.14", "16 0.57", "17 0.2", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "25 -0.15", "26 0.16", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "33 0.42", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.76", "6 -0.55", "7 -0.62", "8 -0.01", "9 0.12" } }, { 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 { 7, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 15 18 19 21 22 24 rings", "6 7 17 20 23 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 } } }