PC-Compounds ::= { { id { id cid 60592317 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 16, 13, 23, 7, 5, 6, 7, 8, 24, 25, 10, 26, 27, 12, 20, 21, 14, 15, 17, 28, 29, 30, 13, 19, 14, 31, 15, 32, 33, 18, 34, 35, 19, 38, 22, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 31, right 14, rtop 32, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { -46585, 10, -4 }, { -38625, 10, -4 }, { 32946, 10, -4 }, { 40711, 10, -4 }, { 54642, 10, -4 }, { 38335, 10, -4 }, { 3076, 10, -3 }, { 60795, 10, -4 }, { -6606, 10, -4 }, { 36426, 10, -4 }, { -33489, 10, -4 }, { 16724, 10, -4 }, { -29493, 10, -4 }, { 759, 10, -3 }, { -16051, 10, -4 }, { -52898, 10, -4 }, { -10602, 10, -4 }, { -67733, 10, -4 }, { -24044, 10, -4 }, { 60363, 10, -4 }, { 66735, 10, -4 }, { -7511, 10, -3 }, { -44792, 10, -4 }, { 60052, 10, -4 }, { 55242, 10, -4 }, { 46737, 10, -4 }, { 29551, 10, -4 }, { 45386, 10, -4 }, { 28082, 10, -4 }, { 34407, 10, -4 }, { 14195, 10, -4 }, { 10461, 10, -4 }, { -13044, 10, -4 }, { -48482, 10, -4 }, { -51453, 10, -4 }, { -69059, 10, -4 }, { -72135, 10, -4 }, { -3579, 10, -4 }, { -26993, 10, -4 }, { 5007, 10, -3 }, { 64612, 10, -4 }, { 66101, 10, -4 }, { 67329, 10, -4 }, { 71274, 10, -4 }, { -85746, 10, -4 }, { -7113, 10, -3 }, { -74222, 10, -4 }, { -52254, 10, -4 }, { -37346, 10, -4 }, { -49812, 10, -4 } }, y { { -2872, 10, -4 }, { 22772, 10, -4 }, { 13735, 10, -4 }, { -6511, 10, -4 }, { -3322, 10, -4 }, { -19705, 10, -4 }, { 2771, 10, -4 }, { 3586, 10, -4 }, { 5144, 10, -4 }, { -30237, 10, -4 }, { -155, 10, -4 }, { -1374, 10, -4 }, { 12711, 10, -4 }, { 7947, 10, -4 }, { 1536, 10, -3 }, { -12709, 10, -4 }, { -7722, 10, -4 }, { -9496, 10, -4 }, { -10372, 10, -4 }, { 18604, 10, -4 }, { -3336, 10, -4 }, { -19503, 10, -4 }, { 24685, 10, -4 }, { -12514, 10, -4 }, { 3134, 10, -4 }, { -2248, 10, -3 }, { -194, 10, -2 }, { -31227, 10, -4 }, { -27812, 10, -4 }, { -39976, 10, -4 }, { -11839, 10, -4 }, { 18424, 10, -4 }, { 25429, 10, -4 }, { -12821, 10, -4 }, { -22561, 10, -4 }, { 617, 10, -4 }, { -9337, 10, -4 }, { -15929, 10, -4 }, { -20412, 10, -4 }, { 22164, 10, -4 }, { 22646, 10, -4 }, { 22781, 10, -4 }, { -14161, 10, -4 }, { 1696, 10, -4 }, { -16971, 10, -4 }, { -19514, 10, -4 }, { -29634, 10, -4 }, { 32618, 10, -4 }, { 27766, 10, -4 }, { 15546, 10, -4 } }, z { { -9369, 10, -4 }, { -2172, 10, -4 }, { 12448, 10, -4 }, { 4083, 10, -4 }, { 6926, 10, -4 }, { -1743, 10, -4 }, { 7275, 10, -4 }, { -4908, 10, -4 }, { -1535, 10, -4 }, { 8975, 10, -4 }, { -6781, 10, -4 }, { 434, 10, -3 }, { -3169, 10, -4 }, { 1242, 10, -4 }, { -544, 10, -4 }, { -1194, 10, -4 }, { -5147, 10, -4 }, { -206, 10, -4 }, { -777, 10, -3 }, { -5049, 10, -4 }, { -14753, 10, -4 }, { 8505, 10, -4 }, { 10546, 10, -4 }, { 9474, 10, -4 }, { 15767, 10, -4 }, { -8173, 10, -4 }, { -826, 10, -3 }, { 15189, 10, -4 }, { 15626, 10, -4 }, { 4406, 10, -4 }, { 5339, 10, -4 }, { 695, 10, -4 }, { 2272, 10, -4 }, { 8856, 10, -4 }, { -5772, 10, -4 }, { 3818, 10, -4 }, { -10248, 10, -4 }, { -6266, 10, -4 }, { -107, 10, -2 }, { -6043, 10, -4 }, { 4195, 10, -4 }, { -13393, 10, -4 }, { -14552, 10, -4 }, { -23228, 10, -4 }, { 9017, 10, -4 }, { 18702, 10, -4 }, { 4455, 10, -4 }, { 9577, 10, -4 }, { 17954, 10, -4 }, { 13864, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C90BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 685889, 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 { 25377, 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 { "10595046 47 18335983091023101292", "11524674 6 15913047655565768687", "12107183 9 17692247435420544912", "12236239 1 18040429979866813116", "12403259 415 17560791139163140232", "12730499 353 18408321112324228306", "12788726 201 17560240185649437072", "13073987 5 18341045229303085290", "13533116 47 18411975862603973051", "13914758 101 10807938141636662961", "14251764 18 18131071550114020619", "14341114 176 18131347552785730601", "14528608 73 18407760348730635268", "14617045 38 18413108381245446190", "15196674 1 18340762629113696502", "15461852 350 13840274705923588938", "15537594 2 18272925042355362478", "17844677 252 18273495684637350376", "18335252 98 18259988192995984331", "18608769 82 18336547234640288731", "18927931 339 18201996651686461671", "20105231 36 18200886157089649902", "21150785 3 16443063928378131975", "21236236 1 18343018866356494881", "21267235 1 18413392054986403797", "21344244 181 17918005971045311446", "2297311 6 18272653445745130717", "23081809 10 18113335272169703720", "23522609 53 18127998414519093768", "23559900 14 18266731557595759216", "34797466 226 18059862805060248132", "350125 39 18342457045694629241", "4325135 7 17531247288132847734", "497634 4 18334009472009625149", "5104073 3 18271515395333402531", "542803 24 18187363203929520956", "636775 8 18262246602495566087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45074, 10, -2 }, { 1956, 10, -2 }, { 249, 10, -2 }, { 105, 10, -2 }, { 352, 10, -2 }, { 27, 10, -2 }, { 0, 10, 0 }, { 474, 10, -2 }, { -75, 10, -2 }, { 87, 10, -2 }, { 66, 10, -2 }, { -53, 10, -2 }, { 2, 10, -2 }, { -51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 904559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 266, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 27, 6, 28, 12, 9, 14, 19, 13, 22, 18, 23, 21, 7, 15, 20, 4, 16, 26, 3, 10, 25, 24, 17, 11, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.36", "11 0.08", "12 -0.14", "13 0.08", "14 -0.18", "15 -0.15", "16 0.28", "17 -0.15", "19 -0.15", "2 -0.36", "20 0.14", "21 -0.3", "23 0.28", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "38 0.15", "39 0.15", "4 -0.66", "43 0.15", "44 0.15", "5 0.44", "6 0.3", "7 0.62", "8 -0.28", "9 0.03" } }, { 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 { 1, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "6 9 11 13 15 17 19 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }