PC-Compounds ::= { { id { id cid 6310548 }, 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 }, element { s, o, o, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 14, 21, 17, 26, 20, 8, 9, 15, 11, 13, 14, 14, 20, 13, 44, 12, 16, 17, 33, 34, 12, 13, 20, 18, 21, 35, 19, 36, 19, 37, 38, 39, 22, 23, 40, 41, 24, 42, 25, 43, 27, 45, 27, 46, 28, 29, 47, 30, 48, 31, 49, 32, 50, 32, 51, 52 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 13, lbottom 20, right 12, rtop 35, rbottom 8, 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, 51, 52 }, conformers { { x { { -18362, 10, -4 }, { 3806, 10, -3 }, { 18259, 10, -4 }, { 24979, 10, -4 }, { -20857, 10, -4 }, { 1144, 10, -4 }, { -25773, 10, -4 }, { 16304, 10, -4 }, { 2265, 10, -3 }, { -286, 10, -3 }, { -33385, 10, -4 }, { 2352, 10, -4 }, { -1742, 10, -3 }, { -11299, 10, -4 }, { 37202, 10, -4 }, { 22083, 10, -4 }, { 24621, 10, -4 }, { -45312, 10, -4 }, { 35692, 10, -4 }, { 6483, 10, -4 }, { -3382, 10, -3 }, { -48088, 10, -4 }, { -54037, 10, -4 }, { -59463, 10, -4 }, { -65409, 10, -4 }, { 40212, 10, -4 }, { -68122, 10, -4 }, { 318, 10, -2 }, { 50792, 10, -4 }, { 33995, 10, -4 }, { 52988, 10, -4 }, { 4459, 10, -3 }, { 29754, 10, -4 }, { 12599, 10, -4 }, { -368, 10, -3 }, { 45945, 10, -4 }, { 17467, 10, -4 }, { 22755, 10, -4 }, { 17364, 10, -4 }, { 43544, 10, -4 }, { -42491, 10, -4 }, { -41432, 10, -4 }, { -52063, 10, -4 }, { -21589, 10, -4 }, { -61573, 10, -4 }, { -7215, 10, -3 }, { -76975, 10, -4 }, { 23635, 10, -4 }, { 57347, 10, -4 }, { 27498, 10, -4 }, { 61237, 10, -4 }, { 46309, 10, -4 } }, y { { 3048, 10, -3 }, { -1544, 10, -4 }, { -2898, 10, -4 }, { -25137, 10, -4 }, { 5815, 10, -4 }, { 12239, 10, -4 }, { -16024, 10, -4 }, { -26785, 10, -4 }, { -19864, 10, -4 }, { -10689, 10, -4 }, { 12117, 10, -4 }, { -22792, 10, -4 }, { -735, 10, -3 }, { 1449, 10, -3 }, { -29467, 10, -4 }, { -31969, 10, -4 }, { -4781, 10, -4 }, { 5504, 10, -4 }, { -33778, 10, -4 }, { -261, 10, -4 }, { 24972, 10, -4 }, { 5857, 10, -4 }, { -1231, 10, -4 }, { -455, 10, -4 }, { -7545, 10, -4 }, { 10673, 10, -4 }, { -7156, 10, -4 }, { 21319, 10, -4 }, { 123, 10, -2 }, { 33757, 10, -4 }, { 24738, 10, -4 }, { 35466, 10, -4 }, { -24889, 10, -4 }, { -22708, 10, -4 }, { -30807, 10, -4 }, { -29145, 10, -4 }, { -34317, 10, -4 }, { -1518, 10, -4 }, { 167, 10, -4 }, { -37775, 10, -4 }, { 31433, 10, -4 }, { 11024, 10, -4 }, { -1641, 10, -4 }, { -25146, 10, -4 }, { -157, 10, -4 }, { -12768, 10, -4 }, { -12074, 10, -4 }, { 20501, 10, -4 }, { 3965, 10, -4 }, { 4213, 10, -3 }, { 26068, 10, -4 }, { 45154, 10, -4 } }, z { { 14026, 10, -4 }, { -15813, 10, -4 }, { 13142, 10, -4 }, { -513, 10, -3 }, { 554, 10, -3 }, { 13403, 10, -4 }, { -2626, 10, -4 }, { 4944, 10, -4 }, { -18417, 10, -4 }, { 506, 10, -3 }, { 4222, 10, -4 }, { 2551, 10, -4 }, { 2288, 10, -4 }, { 10819, 10, -4 }, { -694, 10, -4 }, { 15801, 10, -4 }, { -19136, 10, -4 }, { -1057, 10, -4 }, { 123, 10, -2 }, { 10856, 10, -4 }, { 8185, 10, -4 }, { -14762, 10, -4 }, { 7555, 10, -4 }, { -19799, 10, -4 }, { 2518, 10, -4 }, { -9989, 10, -4 }, { -1116, 10, -3 }, { -1302, 10, -3 }, { -112, 10, -3 }, { -7099, 10, -4 }, { 4801, 10, -4 }, { 1811, 10, -4 }, { -25098, 10, -4 }, { -21687, 10, -4 }, { -1577, 10, -4 }, { -706, 10, -3 }, { 2529, 10, -3 }, { -29438, 10, -4 }, { -12666, 10, -4 }, { 18561, 10, -4 }, { 7931, 10, -4 }, { -21638, 10, -4 }, { 18242, 10, -4 }, { -4399, 10, -4 }, { -30449, 10, -4 }, { 9244, 10, -4 }, { -15082, 10, -4 }, { -20128, 10, -4 }, { 1241, 10, -4 }, { -9474, 10, -4 }, { 1174, 10, -3 }, { 641, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00604A9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1142503, 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 { 55898, 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 { "10462674 369 17319323160799789099", "11331351 85 17254839672599425794", "12107698 1 18059586750083884268", "12156800 1 15480099597895106852", "12166972 35 18198623229300446026", "12633046 712 14188190842180462925", "12788726 201 17917431991266882305", "13150687 139 18130234865121281548", "13617811 41 18340197596639733281", "14767858 380 18271241728924012757", "17980427 23 18126273152585093618", "18681886 176 18268993077538146522", "19319366 153 18411692214379325679", "20715895 44 18337109093972326844", "21033648 29 15358561656618572919", "2132832 1 18268140959851205520", "23522609 53 17916325912903565313", "23559900 14 17700144200792766718", "25147074 1 18201160936844907193", "3388396 114 18410582781424900436", "3504750 166 16602930385327908186", "4015057 19 18042696004791674339", "4149490 64 18113334215755734835", "44317340 157 18335426712622863621", "44880168 125 13263492930902014376", "5895379 119 17699296464801480298", "6036956 94 16753245237987886956", "6669772 16 18336543931698908016", "67856867 119 18337108956132089531", "9981440 41 18191308384878331786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63073, 10, -2 }, { 1403, 10, -2 }, { 441, 10, -2 }, { 17, 10, -1 }, { 1705, 10, -2 }, { 1, 10, -2 }, { 51, 10, -2 }, { 33, 10, -1 }, { 451, 10, -2 }, { -729, 10, -2 }, { -124, 10, -2 }, { 8, 10, -2 }, { -16, 10, -2 }, { -155, 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 { 1388079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3417, 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 { 1, 10, 12, 7, 14, 9, 8, 20, 22, 6, 38, 16, 4, 25, 5, 24, 11, 13, 42, 15, 27, 31, 39, 29, 41, 17, 32, 3, 21, 28, 37, 40, 23, 2, 30, 19, 18, 35, 26, 43, 33, 34, 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 { "48", "1 -0.24", "10 0.03", "11 0.07", "12 -0.11", "13 0.49", "14 0.64", "15 -0.3", "16 -0.15", "17 0.28", "18 0.03", "19 -0.15", "2 -0.36", "20 0.77", "21 -0.05", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.2", "50 0.15", "51 0.15", "52 0.15", "6 -0.66", "7 -0.85", "8 -0.2", "9 0.26" } }, { 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 { 62, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "1 7 donor", "3 5 7 13 cation", "5 1 5 11 14 21 rings", "5 4 8 15 16 19 rings", "6 18 22 23 24 25 27 rings", "6 26 28 29 30 31 32 rings", "6 5 6 10 13 14 20 rings" } } }, count { heavy-atom 32, 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 } } }