PC-Compounds ::= { { id { id cid 8375596 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 7, 8, 11, 4, 15, 24, 43, 24, 25, 24, 26, 9, 13, 10, 12, 10, 14, 15, 16, 30, 17, 31, 18, 32, 33, 34, 35, 17, 36, 37, 19, 20, 21, 38, 22, 39, 23, 40, 23, 41, 42, 27, 28, 27, 29, 44, 45, 46, 47, 48, 49, 50 }, order { double, single, single, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 15, rtop 35, rbottom 10, 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 { { 43617, 10, -4 }, { 18856, 10, -4 }, { -21925, 10, -4 }, { -20424, 10, -4 }, { -29078, 10, -4 }, { -43456, 10, -4 }, { 2138, 10, -3 }, { 6652, 10, -4 }, { 10885, 10, -4 }, { 1589, 10, -4 }, { 26695, 10, -4 }, { 214, 10, -3 }, { 33075, 10, -4 }, { 954, 10, -3 }, { -10894, 10, -4 }, { 22399, 10, -4 }, { 9686, 10, -4 }, { 33387, 10, -4 }, { 22216, 10, -4 }, { 44833, 10, -4 }, { 22508, 10, -4 }, { 45125, 10, -4 }, { 33962, 10, -4 }, { -31468, 10, -4 }, { -39911, 10, -4 }, { -53846, 10, -4 }, { -52663, 10, -4 }, { -37634, 10, -4 }, { -67245, 10, -4 }, { 36084, 10, -4 }, { -7325, 10, -4 }, { 19201, 10, -4 }, { 2763, 10, -4 }, { 5583, 10, -4 }, { -10987, 10, -4 }, { 28139, 10, -4 }, { 6437, 10, -4 }, { 13128, 10, -4 }, { 53666, 10, -4 }, { 13818, 10, -4 }, { 54042, 10, -4 }, { 3419, 10, -3 }, { -116, 10, -2 }, { -61187, 10, -4 }, { -43387, 10, -4 }, { -27057, 10, -4 }, { -40637, 10, -4 }, { -66583, 10, -4 }, { -74158, 10, -4 }, { -71343, 10, -4 } }, y { { 4605, 10, -4 }, { 16751, 10, -4 }, { 17311, 10, -4 }, { 6421, 10, -4 }, { -12301, 10, -4 }, { 2225, 10, -4 }, { 8917, 10, -4 }, { 23172, 10, -4 }, { 10319, 10, -4 }, { 19308, 10, -4 }, { 18455, 10, -4 }, { 31842, 10, -4 }, { 786, 10, -4 }, { 3647, 10, -4 }, { 23798, 10, -4 }, { 26636, 10, -4 }, { 33501, 10, -4 }, { -13431, 10, -4 }, { -1855, 10, -3 }, { -20748, 10, -4 }, { -318, 10, -2 }, { -33997, 10, -4 }, { -39522, 10, -4 }, { -1567, 10, -4 }, { -19753, 10, -4 }, { -5673, 10, -4 }, { -16894, 10, -4 }, { -31686, 10, -4 }, { -1774, 10, -4 }, { 13097, 10, -4 }, { 37038, 10, -4 }, { 2932, 10, -4 }, { 9116, 10, -4 }, { -6481, 10, -4 }, { 3285, 10, -3 }, { 28273, 10, -4 }, { 40048, 10, -4 }, { -12884, 10, -4 }, { -16724, 10, -4 }, { -36106, 10, -4 }, { -40014, 10, -4 }, { -49839, 10, -4 }, { 327, 10, -3 }, { -23055, 10, -4 }, { -30818, 10, -4 }, { -3265, 10, -3 }, { -40818, 10, -4 }, { 7293, 10, -4 }, { 212, 10, -4 }, { -9763, 10, -4 } }, z { { 13469, 10, -4 }, { -4723, 10, -4 }, { 12553, 10, -4 }, { 4764, 10, -4 }, { -6429, 10, -4 }, { 6337, 10, -4 }, { 631, 10, -3 }, { -2866, 10, -4 }, { 15134, 10, -4 }, { 936, 10, -3 }, { -16138, 10, -4 }, { -13238, 10, -4 }, { 8006, 10, -4 }, { 28265, 10, -4 }, { 14877, 10, -4 }, { -25881, 10, -4 }, { -2427, 10, -3 }, { 3331, 10, -4 }, { -2816, 10, -4 }, { 5392, 10, -4 }, { -7168, 10, -4 }, { 1038, 10, -4 }, { -5241, 10, -4 }, { 1409, 10, -4 }, { -9455, 10, -4 }, { 292, 10, -3 }, { -5025, 10, -4 }, { -18113, 10, -4 }, { 8198, 10, -4 }, { -16811, 10, -4 }, { -12201, 10, -4 }, { 33367, 10, -4 }, { 34896, 10, -4 }, { 26976, 10, -4 }, { 21148, 10, -4 }, { -3492, 10, -3 }, { -32284, 10, -4 }, { -4506, 10, -4 }, { 10244, 10, -4 }, { -12059, 10, -4 }, { 2537, 10, -4 }, { -863, 10, -3 }, { 949, 10, -4 }, { -7612, 10, -4 }, { -27385, 10, -4 }, { -2078, 10, -3 }, { -12879, 10, -4 }, { 14303, 10, -4 }, { -53, 10, -4 }, { 14458, 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 "007FCD2C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 964511, 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 { 50847, 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 { "10042902 136 18198635345550459046", "10928967 22 17769101486190735303", "11059048 146 17905897233517911055", "11069576 57 18339639052699668286", "11477941 20 17319610902454921390", "11796584 16 17631743784724891861", "12403259 327 17132108065700829145", "13149001 5 17023770994535448368", "13257819 101 15286771428769318868", "13583140 156 17273672296859620320", "13692115 46 17328047377068837149", "14114206 34 16445051703630534452", "14863182 85 18268143335253151904", "15250474 111 18126278877818853551", "1813 80 18187366484741131832", "19141452 34 17907866102228850064", "20775530 9 18268983202859330062", "21304303 282 16603507147879873940", "238 59 17460322276364564089", "25222932 49 17273403096534917991", "26353 1 17822296717313640828", "338550 245 18411983564002216643", "340366 18 18190185573011315677", "404807 78 16888357582101064035", "4280585 95 18042964281613400210", "4435113 14 17318740436996292011", "46194498 28 17821728368564995477", "463206 1 18271241728913612779", "469060 322 17973173829065410910", "474144 1 18339653329339908239", "5081480 168 17022618685133022773", "57035037 87 14345798280081839508", "57527293 21 17899979323398889746", "57527573 199 16042498940139186024", "66674814 147 18334010579948001706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56603, 10, -2 }, { 1119, 10, -2 }, { 491, 10, -2 }, { 21, 10, -1 }, { 1658, 10, -2 }, { 162, 10, -2 }, { -24, 10, -2 }, { 1037, 10, -2 }, { 75, 10, -2 }, { -437, 10, -2 }, { -308, 10, -2 }, { -68, 10, -2 }, { -168, 10, -2 }, { -228, 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 { 1248211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3055, 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 { 2, 8, 1, 7, 3, 5, 4, 6 } } } } }, 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 -0.57", "10 -0.09", "11 -0.18", "12 -0.11", "13 0.57", "14 0.18", "15 0.48", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.72", "25 0.17", "26 0.17", "27 -0.15", "28 0.14", "29 0.14", "3 -0.49", "30 0.15", "31 0.15", "35 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.46", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "5 -0.62", "6 -0.62", "7 -0.24", "8 -0.2", "9 -0.18" } }, { 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 { 5, 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 { "10", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "4 4 5 6 24 cation", "5 2 7 8 9 10 rings", "6 18 19 20 21 22 23 rings", "6 2 8 11 12 16 17 rings", "6 5 6 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 2 } } }