PC-Compounds ::= { { id { id cid 42427916 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24, 26, 26, 27, 28, 29, 30, 30, 31, 32, 33, 33 }, aid2 { 3, 4, 8, 17, 25, 32, 23, 26, 33, 28, 33, 11, 14, 23, 25, 50, 25, 27, 12, 16, 34, 13, 35, 36, 15, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 18, 19, 20, 46, 21, 47, 22, 48, 22, 49, 23, 27, 29, 30, 28, 29, 32, 31, 51, 31, 52, 53, 56, 54, 55 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, 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, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 16, bottom 12, below 34, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 58783, 10, -4 }, { -27958, 10, -4 }, { 62219, 10, -4 }, { 62308, 10, -4 }, { -5064, 10, -4 }, { -9122, 10, -3 }, { -89919, 10, -4 }, { 64529, 10, -4 }, { -8005, 10, -4 }, { -30998, 10, -4 }, { 78585, 10, -4 }, { 80619, 10, -4 }, { 766, 10, -2 }, { 60458, 10, -4 }, { 62316, 10, -4 }, { 88883, 10, -4 }, { 41404, 10, -4 }, { 3521, 10, -3 }, { 3385, 10, -3 }, { 21464, 10, -4 }, { 20103, 10, -4 }, { 13909, 10, -4 }, { -424, 10, -4 }, { -55345, 10, -4 }, { -22034, 10, -4 }, { -78607, 10, -4 }, { -43517, 10, -4 }, { -77866, 10, -4 }, { -67506, 10, -4 }, { -54587, 10, -4 }, { -65981, 10, -4 }, { -43879, 10, -4 }, { -98332, 10, -4 }, { 79867, 10, -4 }, { 9105, 10, -3 }, { 74519, 10, -4 }, { 83472, 10, -4 }, { 77398, 10, -4 }, { 49936, 10, -4 }, { 66337, 10, -4 }, { 55395, 10, -4 }, { 5978, 10, -3 }, { 88042, 10, -4 }, { 87815, 10, -4 }, { 99038, 10, -4 }, { 40965, 10, -4 }, { 3844, 10, -3 }, { 16837, 10, -4 }, { 14718, 10, -4 }, { -3377, 10, -4 }, { -685, 10, -2 }, { -45159, 10, -4 }, { -65443, 10, -4 }, { -102864, 10, -4 }, { -106312, 10, -4 }, { -52273, 10, -4 } }, y { { -11228, 10, -4 }, { -27364, 10, -4 }, { -12816, 10, -4 }, { -21232, 10, -4 }, { 9068, 10, -4 }, { -3473, 10, -4 }, { 20577, 10, -4 }, { 3958, 10, -4 }, { -1214, 10, -3 }, { -3719, 10, -4 }, { 7651, 10, -4 }, { 22707, 10, -4 }, { 27319, 10, -4 }, { 8007, 10, -4 }, { 23022, 10, -4 }, { -787, 10, -4 }, { -8401, 10, -4 }, { 351, 10, -4 }, { -14937, 10, -4 }, { 2566, 10, -4 }, { -12722, 10, -4 }, { -3969, 10, -4 }, { -166, 10, -3 }, { -632, 10, -4 }, { -12845, 10, -4 }, { 935, 10, -4 }, { -8456, 10, -4 }, { 14668, 10, -4 }, { -7011, 10, -4 }, { 134, 10, -2 }, { 21213, 10, -4 }, { -21075, 10, -4 }, { 9025, 10, -4 }, { 5817, 10, -4 }, { 25454, 10, -4 }, { 28155, 10, -4 }, { 23177, 10, -4 }, { 3823, 10, -3 }, { 5785, 10, -4 }, { 2505, 10, -4 }, { 28373, 10, -4 }, { 25872, 10, -4 }, { 195, 10, -4 }, { -11404, 10, -4 }, { 219, 10, -3 }, { 5524, 10, -4 }, { -21721, 10, -4 }, { 939, 10, -3 }, { -17737, 10, -4 }, { -20746, 10, -4 }, { -17797, 10, -4 }, { 18432, 10, -4 }, { 32033, 10, -4 }, { 9616, 10, -4 }, { 9196, 10, -4 }, { -2688, 10, -3 } }, z { { 6291, 10, -4 }, { -1144, 10, -3 }, { 20232, 10, -4 }, { -3515, 10, -4 }, { 6958, 10, -4 }, { 4452, 10, -4 }, { 3617, 10, -4 }, { 921, 10, -4 }, { -2642, 10, -4 }, { -1445, 10, -4 }, { 463, 10, -3 }, { 2512, 10, -4 }, { -11473, 10, -4 }, { -1283, 10, -3 }, { -14624, 10, -4 }, { -2853, 10, -4 }, { 5234, 10, -4 }, { 14158, 10, -4 }, { -4502, 10, -4 }, { 13344, 10, -4 }, { -5315, 10, -4 }, { 3607, 10, -4 }, { 2766, 10, -4 }, { -2702, 10, -4 }, { -4469, 10, -4 }, { 1862, 10, -4 }, { -4854, 10, -4 }, { 1384, 10, -4 }, { -141, 10, -4 }, { -3191, 10, -4 }, { -1123, 10, -4 }, { -10406, 10, -4 }, { 5555, 10, -4 }, { 15371, 10, -4 }, { 4463, 10, -4 }, { 984, 10, -3 }, { -18941, 10, -4 }, { -12127, 10, -4 }, { -14711, 10, -4 }, { -20252, 10, -4 }, { -7998, 10, -4 }, { -24895, 10, -4 }, { -13713, 10, -4 }, { -42, 10, -3 }, { -26, 10, -4 }, { 21787, 10, -4 }, { -11633, 10, -4 }, { 20427, 10, -4 }, { -133, 10, -2 }, { -5411, 10, -4 }, { 481, 10, -4 }, { -523, 10, -3 }, { -1503, 10, -4 }, { 15518, 10, -4 }, { -1956, 10, -4 }, { -13978, 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 "0287660C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 72152, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55998, 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 18408603656884763707", "10299344 5 18408037416205801643", "10625338 86 17895187776152856957", "10883706 142 17095239224871517658", "11181472 205 17845945034640897176", "11386260 185 15123500445781589394", "11534866 41 14490187215993089696", "11578821 258 18335417950895836021", "11646440 116 15285354025189590950", "12089408 11 18410852174599986879", "12539765 74 18343588421078756758", "13008946 170 11815312954786412026", "13383668 251 16154275052128032925", "13617811 41 16200157599678577168", "13692114 37 8214139643011632072", "13740195 50 18187369857356134891", "13947947 19 18409443709875857501", "14117953 113 15985104123910800889", "14118638 360 16200159737923521795", "14251757 52 18334859433152328372", "14251764 18 18409727361926161471", "14849402 71 18041563641049176461", "15183329 4 17632579352926096578", "15198563 99 15625959624602892248", "15276724 80 18187076230941153860", "15461852 350 17346592015704002167", "15690457 1 9655579604268621100", "1577012 14 18411976992122219831", "15840311 113 18260271837342129756", "15890870 6 18343863295966423605", "16087824 20 18130788915839597225", "16989713 51 17345182506317408999", "1754908 1 16298108696275930553", "17686467 74 17822014238095232613", "19315958 150 18343024363213527383", "195137 175 18272655657674199017", "20165401 70 10231492791587928796", "21130935 74 11819813191184700792", "21781055 127 17417829326791391745", "21792934 111 17346307190974813946", "22224240 67 16443066089094932955", "23576562 1 15697133276080638857", "249057 3 17561078129368118491", "3092352 35 18333729130435106826", "335352 9 18060132151112117829", "3633792 109 13758078489248396015", "3711267 37 18341905077925722089", "4073 2 18334859437268811851", "4149490 64 17676485030410363786", "4197921 191 18340769251910978481", "4516262 110 18335691695410733903", "45270241 37 18412269433142162150", "4616759 239 13912322361898194501", "504579 68 17489872656630960832", "5265222 85 18341613754404099351", "57359948 33 18130795521198092180", "5758199 1 17748825215483119219", "5776283 40 18343582975566114353", "59682541 35 16732988617973493785", "6081469 158 11383833758080537507", "6328613 192 18411982472442265548", "67123 10 18408041814821804179", "9663363 56 12685092593284729003", "9953998 17 16588026831940966147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64253, 10, -2 }, { 3473, 10, -2 }, { 253, 10, -2 }, { 117, 10, -2 }, { 222, 10, -1 }, { 4, 10, -1 }, { -9, 10, -2 }, { 1937, 10, -2 }, { -94, 10, -2 }, { -87, 10, -2 }, { 86, 10, -2 }, { -178, 10, -2 }, { -2, 10, -2 }, { -271, 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 { 137905, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3582, 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, 17, 51, 68, 102, 72, 65, 77, 110, 20, 95, 76, 43, 41, 58, 15, 60, 9, 83, 87, 61, 5, 84, 53, 105, 90, 78, 100, 45, 8, 101, 23, 97, 27, 50, 113, 80, 7, 10, 34, 88, 42, 91, 46, 22, 33, 56, 26, 49, 70, 30, 54, 109, 67, 48, 40, 75, 18, 81, 106, 39, 13, 52, 104, 6, 103, 79, 71, 16, 74, 24, 2, 59, 47, 82, 4, 96, 37, 112, 14, 107, 111, 28, 69, 89, 99, 92, 64, 36, 29, 11, 31, 108, 3, 85, 93, 32, 25, 44, 86, 55, 21, 57, 66, 19, 73, 38, 98, 12, 94, 62, 63, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "10 -0.57", "11 0.36", "14 0.36", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.09", "23 0.54", "24 0.05", "25 0.44", "26 0.08", "27 0.17", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.11", "33 0.56", "4 -0.65", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.49" } }, { 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 { 78, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 10 25 27 32 rings", "5 6 7 26 28 33 rings", "6 17 18 19 20 21 22 rings", "6 24 26 28 29 30 31 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }