PC-Compound ::= { id { id cid 65553 }, 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, 57, 58, 59 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25 }, aid2 { 11, 55, 23, 58, 24, 25, 59, 6, 9, 11, 26, 7, 13, 27, 8, 15, 28, 12, 14, 20, 10, 18, 21, 16, 19, 29, 12, 30, 31, 32, 16, 33, 34, 17, 24, 35, 17, 36, 37, 38, 39, 42, 43, 22, 40, 41, 23, 44, 45, 46, 47, 48, 49, 50, 51, 23, 52, 53, 54, 25, 56, 57 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 13, bottom 7, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 18, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 19, bottom 16, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 12, bottom 5, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 24, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 19, bottom 22, below 54, parity clockwise, 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, 57, 58, 59 }, conformers { { x { { -679, 10, -4 }, { 48149, 10, -4 }, { -52089, 10, -4 }, { -60295, 10, -4 }, { 1044, 10, -3 }, { 3712, 10, -4 }, { -9678, 10, -4 }, { -19622, 10, -4 }, { 25104, 10, -4 }, { 33728, 10, -4 }, { 854, 10, -4 }, { -13163, 10, -4 }, { 1274, 10, -3 }, { -31398, 10, -4 }, { -18114, 10, -4 }, { 26454, 10, -4 }, { -31842, 10, -4 }, { 31676, 10, -4 }, { 3925, 10, -3 }, { -24127, 10, -4 }, { 25347, 10, -4 }, { 46603, 10, -4 }, { 49124, 10, -4 }, { -44476, 10, -4 }, { -47701, 10, -4 }, { 11702, 10, -4 }, { 1999, 10, -4 }, { -7228, 10, -4 }, { 42543, 10, -4 }, { 5274, 10, -4 }, { -12154, 10, -4 }, { -19726, 10, -4 }, { 8148, 10, -4 }, { 13789, 10, -4 }, { -2914, 10, -3 }, { -1898, 10, -3 }, { -13962, 10, -4 }, { 25348, 10, -4 }, { 32579, 10, -4 }, { 26863, 10, -4 }, { 30116, 10, -4 }, { -3349, 10, -3 }, { -39814, 10, -4 }, { 31111, 10, -4 }, { 44469, 10, -4 }, { -30413, 10, -4 }, { -15672, 10, -4 }, { -29887, 10, -4 }, { 21432, 10, -4 }, { 35591, 10, -4 }, { 19543, 10, -4 }, { 51796, 10, -4 }, { 50626, 10, -4 }, { 59369, 10, -4 }, { -6133, 10, -4 }, { -40189, 10, -4 }, { -47867, 10, -4 }, { 54792, 10, -4 }, { -67023, 10, -4 } }, y { { 17963, 10, -4 }, { 855, 10, -3 }, { -3521, 10, -4 }, { 19735, 10, -4 }, { 2633, 10, -4 }, { -11074, 10, -4 }, { -11767, 10, -4 }, { -677, 10, -4 }, { 4055, 10, -4 }, { -8662, 10, -4 }, { 1473, 10, -3 }, { 12902, 10, -4 }, { -22701, 10, -4 }, { -454, 10, -3 }, { -24454, 10, -4 }, { -21847, 10, -4 }, { -19964, 10, -4 }, { 1675, 10, -3 }, { -7963, 10, -4 }, { -1307, 10, -4 }, { 5691, 10, -4 }, { 15086, 10, -4 }, { 3685, 10, -4 }, { 1775, 10, -4 }, { 14923, 10, -4 }, { 2573, 10, -4 }, { -11887, 10, -4 }, { -10471, 10, -4 }, { -8793, 10, -4 }, { 23627, 10, -4 }, { 13851, 10, -4 }, { 21039, 10, -4 }, { -32239, 10, -4 }, { -22889, 10, -4 }, { -1785, 10, -4 }, { -28136, 10, -4 }, { -32548, 10, -4 }, { -23091, 10, -4 }, { -30297, 10, -4 }, { 19129, 10, -4 }, { 25537, 10, -4 }, { -24037, 10, -4 }, { -23956, 10, -4 }, { -7092, 10, -4 }, { -17274, 10, -4 }, { 7312, 10, -4 }, { -1182, 10, -4 }, { -10319, 10, -4 }, { 15384, 10, -4 }, { 519, 10, -3 }, { -2101, 10, -4 }, { 13021, 10, -4 }, { 24511, 10, -4 }, { 2, 10, -3 }, { 25989, 10, -4 }, { 2238, 10, -3 }, { 13552, 10, -4 }, { 1557, 10, -3 }, { 13464, 10, -4 } }, z { { -17962, 10, -4 }, { 25039, 10, -4 }, { -3753, 10, -4 }, { 6911, 10, -4 }, { -1631, 10, -4 }, { -4846, 10, -4 }, { 2671, 10, -4 }, { -13, 10, -2 }, { -7457, 10, -4 }, { -4149, 10, -4 }, { -4212, 10, -4 }, { 2017, 10, -4 }, { -551, 10, -4 }, { 7987, 10, -4 }, { 1943, 10, -4 }, { -6991, 10, -4 }, { 7319, 10, -4 }, { -1047, 10, -4 }, { 10155, 10, -4 }, { -16124, 10, -4 }, { -22846, 10, -4 }, { 1731, 10, -4 }, { 11666, 10, -4 }, { 4327, 10, -4 }, { 11104, 10, -4 }, { 9318, 10, -4 }, { -15635, 10, -4 }, { 13357, 10, -4 }, { -10736, 10, -4 }, { 424, 10, -4 }, { 12909, 10, -4 }, { -127, 10, -3 }, { -341, 10, -3 }, { 10366, 10, -4 }, { 18383, 10, -4 }, { -8337, 10, -4 }, { 8033, 10, -4 }, { -17837, 10, -4 }, { -3615, 10, -4 }, { 8529, 10, -4 }, { -7423, 10, -4 }, { 17366, 10, -4 }, { 966, 10, -4 }, { 17453, 10, -4 }, { 12705, 10, -4 }, { -18641, 10, -4 }, { -23044, 10, -4 }, { -18453, 10, -4 }, { -26046, 10, -4 }, { -26721, 10, -4 }, { -27873, 10, -4 }, { -7705, 10, -4 }, { 5622, 10, -4 }, { 10333, 10, -4 }, { -1856, 10, -3 }, { 8466, 10, -4 }, { 21952, 10, -4 }, { 26102, 10, -4 }, { 10069, 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 "0001001100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 919386, 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 { 55935, 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 { "10062212 137 18187927356083609443", "10906281 52 18041859388423081756", "11089746 13 17489305261275527104", "11112241 14 17631434821445791105", "11132069 177 18335423486395587878", "11796584 16 14779265302107170857", "11961588 58 13398617382052094770", "12236239 1 17917709072613342295", "12403814 3 17531245089025072887", "12422481 6 18188203204468266792", "12553582 1 18261969516948441277", "12633257 1 17676488375493157755", "12788726 201 17775016647761945440", "13140716 1 18334580139650265258", "13224815 77 18410294739590107246", "13533116 47 18130230328607278607", "13583140 156 17203325671420489131", "13692114 37 17175725460253256821", "14178342 30 18337955713287966035", "14223421 5 18337388249824829782", "14251764 30 14129350598011697329", "14341114 328 18041273365973905546", "14739800 52 17489294253284884922", "14790565 3 17975991078514332484", "15142383 8 15574703673580701437", "15163728 17 15696896739251567257", "15196674 1 18410299128825228419", "15209294 21 18343866610779258681", "15238133 3 18409739434409609765", "15375358 24 18341899610057138423", "15536298 74 18342465806842422254", "15840311 113 18127702522355034961", "1601671 61 18335713757602406140", 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165 17243880148936667948", "4072396 5 18333443248779128522", "4340502 62 18343586222402835273", "46194498 28 11314314932143669474", "474 4 18343302599989858346", "495365 180 17774724169041702190", "5104073 3 18187368773990226371", "58807428 26 18187359917915894010", "59755656 215 18341339903410810846", "6004065 56 18198610211628598589", "633830 44 18272374204420043524", "653340 110 18194402178259981721", "6786 2 13087259169441552398", "7064713 232 18411696621205032330", "9777508 108 17759522166584149005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 1088, 10, -2 }, { 235, 10, -2 }, { 152, 10, -2 }, { 507, 10, -2 }, { 68, 10, -2 }, { -13, 10, -2 }, { -416, 10, -2 }, { 467, 10, -2 }, { 48, 10, -2 }, { 5, 10, -2 }, { -131, 10, -2 }, { -46, 10, -2 }, { -1, 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 { 1038502, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2719, 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 "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 -0.68", "11 0.28", "14 0.06", "2 -0.68", "23 0.28", "24 0.45", "25 0.34", "3 -0.57", "4 -0.68", "55 0.4", "58 0.4", "59 0.4" } }, { 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 { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "5 7 8 14 15 17 rings", "6 5 6 7 8 11 12 rings", "6 5 6 9 10 13 16 rings", "6 9 10 18 19 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }