PC-Compounds ::= { { id { id cid 1006749 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 2, 3, 5, 9, 12, 7, 10, 12, 17, 36, 8, 11, 12, 13, 14, 15, 28, 29, 30, 16, 31, 18, 32, 20, 33, 21, 34, 18, 35, 19, 22, 37, 24, 25, 23, 38, 23, 39, 26, 40, 41, 27, 42, 43, 44, 45, 27, 46, 47 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -17435, 10, -4 }, { -7683, 10, -4 }, { -20964, 10, -4 }, { 14302, 10, -4 }, { -12854, 10, -4 }, { 24569, 10, -4 }, { -10443, 10, -4 }, { 2474, 10, -4 }, { -324, 10, -2 }, { -19219, 10, -4 }, { -21248, 10, -4 }, { 13968, 10, -4 }, { 4586, 10, -4 }, { -44473, 10, -4 }, { -31654, 10, -4 }, { -19137, 10, -4 }, { 37117, 10, -4 }, { -622, 10, -3 }, { 46426, 10, -4 }, { -56247, 10, -4 }, { -43429, 10, -4 }, { 39734, 10, -4 }, { -55726, 10, -4 }, { 58715, 10, -4 }, { 43703, 10, -4 }, { 52023, 10, -4 }, { 61514, 10, -4 }, { -17273, 10, -4 }, { -14836, 10, -4 }, { -30002, 10, -4 }, { -3137, 10, -3 }, { 1448, 10, -3 }, { -45077, 10, -4 }, { -22189, 10, -4 }, { -27539, 10, -4 }, { 2313, 10, -3 }, { -4571, 10, -4 }, { -65821, 10, -4 }, { -43022, 10, -4 }, { 33056, 10, -4 }, { -64893, 10, -4 }, { 66225, 10, -4 }, { 52247, 10, -4 }, { 41738, 10, -4 }, { 35149, 10, -4 }, { 54219, 10, -4 }, { 71082, 10, -4 } }, y { { -17018, 10, -4 }, { -15315, 10, -4 }, { -3042, 10, -3 }, { -7848, 10, -4 }, { -7466, 10, -4 }, { 6227, 10, -4 }, { 6442, 10, -4 }, { 11222, 10, -4 }, { -9214, 10, -4 }, { -11123, 10, -4 }, { 15262, 10, -4 }, { 2265, 10, -4 }, { 24821, 10, -4 }, { -13563, 10, -4 }, { 105, 10, -3 }, { 28862, 10, -4 }, { -104, 10, -4 }, { 33642, 10, -4 }, { 5331, 10, -4 }, { -7418, 10, -4 }, { 7196, 10, -4 }, { -11736, 10, -4 }, { 2962, 10, -4 }, { -1048, 10, -4 }, { 17875, 10, -4 }, { -18113, 10, -4 }, { -1277, 10, -3 }, { -21647, 10, -4 }, { -5209, 10, -4 }, { -9348, 10, -4 }, { 11877, 10, -4 }, { 29101, 10, -4 }, { -21575, 10, -4 }, { 4493, 10, -4 }, { 35743, 10, -4 }, { 14402, 10, -4 }, { 4425, 10, -3 }, { -10701, 10, -4 }, { 15283, 10, -4 }, { -16603, 10, -4 }, { 7753, 10, -4 }, { 2974, 10, -4 }, { 20767, 10, -4 }, { 26211, 10, -4 }, { 16519, 10, -4 }, { -27244, 10, -4 }, { -17739, 10, -4 } }, z { { 975, 10, -4 }, { 11593, 10, -4 }, { -334, 10, -3 }, { -15432, 10, -4 }, { -12839, 10, -4 }, { -29, 10, -4 }, { -10505, 10, -4 }, { -83, 10, -2 }, { 6394, 10, -4 }, { -25866, 10, -4 }, { -10441, 10, -4 }, { -831, 10, -3 }, { -6029, 10, -4 }, { 1271, 10, -4 }, { 15616, 10, -4 }, { -8169, 10, -4 }, { 1826, 10, -4 }, { -5963, 10, -4 }, { 10513, 10, -4 }, { 5532, 10, -4 }, { 19877, 10, -4 }, { -5223, 10, -4 }, { 14835, 10, -4 }, { 12204, 10, -4 }, { 18164, 10, -4 }, { -3532, 10, -4 }, { 5181, 10, -4 }, { -28121, 10, -4 }, { -33975, 10, -4 }, { -25622, 10, -4 }, { -12464, 10, -4 }, { -4698, 10, -4 }, { -6027, 10, -4 }, { 19667, 10, -4 }, { -8211, 10, -4 }, { 5806, 10, -4 }, { -4309, 10, -4 }, { 1592, 10, -4 }, { 27114, 10, -4 }, { -12148, 10, -4 }, { 18145, 10, -4 }, { 18952, 10, -4 }, { 24384, 10, -4 }, { 11338, 10, -4 }, { 24866, 10, -4 }, { -8992, 10, -4 }, { 6496, 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 "000F5C9D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 904247, 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 { 35541, 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 { "11370993 144 17846499214724903730", "11552529 35 17630593734122277886", "12422481 6 18271813405987040549", "12553582 1 18335426819500881878", "12596602 18 18130787888461185667", "12633257 1 18262529189994887127", "12714826 92 17095794490558766743", "12760667 363 17894633642965284715", "12788726 201 18115046142010965220", "13140716 1 18117847809270563227", "14251764 30 15358271484401510691", "14739800 52 17629486555498350768", "14790565 3 17326064343260765500", "15042514 8 18261956232572935884", "16994733 274 13901643883483971443", "173720 79 13326573995375598612", "17980427 23 17846506958862330729", "1813 80 17530966916524889044", "19141452 34 18341332279073921603", "19319366 153 16252777266550757943", "22122407 14 16343708776115934810", "23227448 37 15985099768935126201", "23559900 14 18336252467556941804", "23845131 108 17475238998526852329", "2838139 119 12895076167308264954", "3027735 51 17023460846272504737", "3117164 225 18272653488562961112", "345986 75 17967802813099230121", "3493558 16 16555117176809587859", "392239 28 18116694392041135616", "469060 322 16588312630989745108", "513202 73 18115872901676999858", "5171179 24 17623584046916242583", "56616090 284 12107507039409613221", "56633871 153 18410295839075672995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53193, 10, -2 }, { 1304, 10, -2 }, { 283, 10, -2 }, { 182, 10, -2 }, { 1058, 10, -2 }, { 149, 10, -2 }, { -7, 10, -2 }, { -485, 10, -2 }, { 759, 10, -2 }, { -73, 10, -2 }, { -71, 10, -2 }, { -96, 10, -2 }, { 1, 10, -1 }, { 72, 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 { 1138618, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2946, 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 { 4, 55, 69, 32, 45, 49, 65, 3, 25, 9, 61, 22, 51, 38, 68, 29, 67, 42, 18, 17, 19, 10, 58, 48, 50, 31, 47, 30, 24, 56, 54, 44, 27, 62, 5, 52, 39, 28, 21, 46, 59, 11, 60, 64, 41, 20, 23, 12, 57, 63, 16, 6, 33, 53, 8, 35, 34, 13, 37, 7, 40, 43, 14, 1, 66, 15, 2, 26, 36 } } } } }, 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 0.36", "11 -0.15", "12 0.54", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.14", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "5 -0.69", "6 -0.55", "7 0.2", "8 0.09", "9 -0.01" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 17 19 22 24 26 27 rings", "6 7 8 11 13 16 18 rings", "6 9 14 15 20 21 23 rings" } } }, count { heavy-atom 27, 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 } } }