PC-Compounds ::= { { id { id cid 2920005 }, 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 }, element { s, s, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 14, 18, 16, 19, 17, 20, 16, 17, 25, 29, 23, 13, 18, 33, 18, 23, 38, 12, 14, 15, 13, 16, 17, 30, 31, 32, 21, 34, 35, 22, 36, 37, 39, 40, 41, 42, 43, 44, 24, 26, 45, 26, 27, 46, 28, 47, 29, 48, 49 }, order { single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 24, ltop 23, lbottom 45, right 26, rtop 25, rbottom 46, parity any, 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 }, conformers { { x { { 6913, 10, -4 }, { 11607, 10, -4 }, { 42244, 10, -4 }, { -5743, 10, -4 }, { 53746, 10, -4 }, { 11017, 10, -4 }, { -47527, 10, -4 }, { -18434, 10, -4 }, { 20103, 10, -4 }, { -3152, 10, -4 }, { 26745, 10, -4 }, { 30523, 10, -4 }, { 20672, 10, -4 }, { 14137, 10, -4 }, { 35379, 10, -4 }, { 43075, 10, -4 }, { 6799, 10, -4 }, { 9202, 10, -4 }, { 54364, 10, -4 }, { -13651, 10, -4 }, { 51438, 10, -4 }, { -2689, 10, -3 }, { -15793, 10, -4 }, { -26156, 10, -4 }, { -49935, 10, -4 }, { -38899, 10, -4 }, { -62751, 10, -4 }, { -69363, 10, -4 }, { -59671, 10, -4 }, { 42777, 10, -4 }, { 29577, 10, -4 }, { 40682, 10, -4 }, { 29168, 10, -4 }, { 61741, 10, -4 }, { 58277, 10, -4 }, { -8324, 10, -4 }, { -1537, 10, -3 }, { -2843, 10, -4 }, { 60503, 10, -4 }, { 43925, 10, -4 }, { 47328, 10, -4 }, { -3223, 10, -3 }, { -25305, 10, -4 }, { -33202, 10, -4 }, { -23156, 10, -4 }, { -41676, 10, -4 }, { -67154, 10, -4 }, { -79879, 10, -4 }, { -59782, 10, -4 } }, y { { -7719, 10, -4 }, { 38799, 10, -4 }, { 14324, 10, -4 }, { -32995, 10, -4 }, { -541, 10, -3 }, { -44259, 10, -4 }, { -1506, 10, -4 }, { 35975, 10, -4 }, { 1499, 10, -3 }, { 18308, 10, -4 }, { -18655, 10, -4 }, { -5118, 10, -4 }, { 1669, 10, -4 }, { -21415, 10, -4 }, { -28618, 10, -4 }, { 848, 10, -4 }, { -33661, 10, -4 }, { 23478, 10, -4 }, { 20891, 10, -4 }, { -44935, 10, -4 }, { 35517, 10, -4 }, { -42093, 10, -4 }, { 24451, 10, -4 }, { 15155, 10, -4 }, { 10872, 10, -4 }, { 19206, 10, -4 }, { 14696, 10, -4 }, { 3397, 10, -4 }, { -619, 10, -3 }, { -23956, 10, -4 }, { -35224, 10, -4 }, { -34752, 10, -4 }, { 1947, 10, -3 }, { 19949, 10, -4 }, { 1622, 10, -3 }, { -52827, 10, -4 }, { -48128, 10, -4 }, { 8888, 10, -4 }, { 40853, 10, -4 }, { 36604, 10, -4 }, { 40263, 10, -4 }, { -34071, 10, -4 }, { -387, 10, -2 }, { -51022, 10, -4 }, { 5165, 10, -4 }, { 29258, 10, -4 }, { 24179, 10, -4 }, { 2366, 10, -4 }, { -16312, 10, -4 } }, z { { 9031, 10, -4 }, { 17132, 10, -4 }, { -7357, 10, -4 }, { 7164, 10, -4 }, { -5394, 10, -4 }, { -369, 10, -3 }, { -9537, 10, -4 }, { 9377, 10, -4 }, { 9892, 10, -4 }, { 6545, 10, -4 }, { -3099, 10, -4 }, { -757, 10, -4 }, { 5673, 10, -4 }, { 172, 10, -3 }, { -9931, 10, -4 }, { -4596, 10, -4 }, { 1356, 10, -4 }, { 10575, 10, -4 }, { -11236, 10, -4 }, { 714, 10, -3 }, { -13823, 10, -4 }, { 13909, 10, -4 }, { 6136, 10, -4 }, { 736, 10, -4 }, { -5374, 10, -4 }, { -286, 10, -4 }, { -6242, 10, -4 }, { -11619, 10, -4 }, { -13444, 10, -4 }, { -16492, 10, -4 }, { -16442, 10, -4 }, { -2576, 10, -4 }, { 11011, 10, -4 }, { -3192, 10, -4 }, { -2034, 10, -3 }, { 12556, 10, -4 }, { -3196, 10, -4 }, { 2813, 10, -4 }, { -16811, 10, -4 }, { -21714, 10, -4 }, { -4852, 10, -4 }, { 8708, 10, -4 }, { 24198, 10, -4 }, { 14062, 10, -4 }, { -2245, 10, -4 }, { 2802, 10, -4 }, { -3504, 10, -4 }, { -13879, 10, -4 }, { -17218, 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 "002C8E4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 726726, 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 { 4571, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10316853 100 18341320193251917113", "11135609 187 18410011052690116361", "114674 6 18341314631585663105", "12107183 9 17772474491913111265", "13150687 139 18335712658998341268", "1361 2 18334859424030235245", "13692114 37 17625230367509123160", "14767858 380 18413392051024467252", "14931854 50 18340482266918365191", "15110567 62 18339354172520506739", "15250474 111 18053658084555526241", "15537594 2 18060128835181386837", "16993438 75 18116160037779939795", "17138139 8 18129929174459364903", "17909252 39 17273413864234843510", "19319366 153 18411692171434544606", "20028762 73 18126842690770791222", "20642791 105 18193280926272169976", "20775438 99 17913183619569819333", "21054139 6 18341331076904643228", "21360443 126 18189609621769389293", "23516275 137 17273721830722752423", "23522609 53 17986981616336226473", "46194498 28 18040995129281977053", "463206 1 18268991995284742763", "4756261 7 17760047793598875506", "484989 97 18337964475290164882", "6669772 16 17986098837316342824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55933, 10, -2 }, { 1352, 10, -2 }, { 647, 10, -2 }, { 135, 10, -2 }, { 1482, 10, -2 }, { 504, 10, -2 }, { 9, 10, -2 }, { -741, 10, -2 }, { -915, 10, -2 }, { -167, 10, -2 }, { 209, 10, -2 }, { 2, 10, -2 }, { -55, 10, -2 }, { 27, 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 { 1149732, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 324, 10, 0 } } } } }, 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, 89, 95, 94, 59, 5, 78, 34, 30, 76, 90, 43, 54, 48, 71, 97, 39, 38, 57, 83, 17, 88, 24, 44, 66, 98, 52, 6, 92, 21, 11, 86, 69, 85, 28, 80, 64, 26, 50, 96, 22, 73, 51, 56, 75, 79, 93, 3, 19, 72, 36, 65, 87, 13, 37, 12, 91, 29, 68, 31, 45, 10, 47, 33, 15, 67, 55, 84, 35, 2, 58, 62, 23, 41, 77, 63, 16, 46, 20, 32, 25, 74, 14, 61, 82, 8, 7, 18, 70, 42, 81, 4, 40, 9, 60, 27, 53, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.49", "11 -0.18", "12 -0.09", "13 0.1", "14 -0.05", "15 0.18", "16 0.81", "17 0.81", "18 0.5", "19 0.28", "2 -0.38", "20 0.28", "23 0.62", "24 -0.14", "25 0.09", "26 -0.11", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.43", "33 0.37", "38 0.37", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.28", "8 -0.57", "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 { 12, 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 { "9", "1 10 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 11 12 13 14 rings", "5 7 25 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 14 } } }