PC-Compounds ::= { { id { id cid 52359705 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 10, 26, 13, 7, 13, 30, 8, 12, 14, 8, 15, 17, 21, 8, 9, 29, 10, 11, 16, 18, 31, 15, 32, 17, 33, 34, 35, 36, 19, 37, 22, 19, 38, 39, 21, 23, 24, 25, 23, 40, 41, 27, 42, 28, 43, 44, 45, 46, 28, 47, 48 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 29, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -4077, 10, -3 }, { 343, 10, -4 }, { -1927, 10, -4 }, { -20756, 10, -4 }, { -25424, 10, -4 }, { 24582, 10, -4 }, { -16282, 10, -4 }, { -20901, 10, -4 }, { -23633, 10, -4 }, { -35506, 10, -4 }, { -18385, 10, -4 }, { -25487, 10, -4 }, { 5569, 10, -4 }, { -16436, 10, -4 }, { -28302, 10, -4 }, { -42133, 10, -4 }, { 19959, 10, -4 }, { -25011, 10, -4 }, { -36885, 10, -4 }, { 46864, 10, -4 }, { 37846, 10, -4 }, { 27993, 10, -4 }, { 41655, 10, -4 }, { 6065, 10, -3 }, { 43027, 10, -4 }, { -52939, 10, -4 }, { 65557, 10, -4 }, { 56731, 10, -4 }, { -18699, 10, -4 }, { 2954, 10, -4 }, { -9228, 10, -4 }, { -26427, 10, -4 }, { -16689, 10, -4 }, { -6214, 10, -4 }, { -23254, 10, -4 }, { -32254, 10, -4 }, { -51386, 10, -4 }, { -20943, 10, -4 }, { -42039, 10, -4 }, { 24031, 10, -4 }, { 48223, 10, -4 }, { 67645, 10, -4 }, { 3632, 10, -3 }, { -6114, 10, -3 }, { -51642, 10, -4 }, { -55669, 10, -4 }, { 76214, 10, -4 }, { 60473, 10, -4 } }, y { { -8239, 10, -4 }, { -1219, 10, -3 }, { 1877, 10, -4 }, { 27884, 10, -4 }, { 20403, 10, -4 }, { 1177, 10, -4 }, { 3362, 10, -4 }, { 17156, 10, -4 }, { -7751, 10, -4 }, { -12983, 10, -4 }, { -12731, 10, -4 }, { 38658, 10, -4 }, { -5902, 10, -4 }, { 27998, 10, -4 }, { 33793, 10, -4 }, { -23196, 10, -4 }, { -619, 10, -3 }, { -22944, 10, -4 }, { -28178, 10, -4 }, { -6006, 10, -4 }, { 1288, 10, -4 }, { -13641, 10, -4 }, { -13507, 10, -4 }, { -5663, 10, -4 }, { 8738, 10, -4 }, { -14167, 10, -4 }, { 1873, 10, -4 }, { 9081, 10, -4 }, { 2252, 10, -4 }, { 6622, 10, -4 }, { -8752, 10, -4 }, { 48497, 10, -4 }, { 38248, 10, -4 }, { 24177, 10, -4 }, { 21754, 10, -4 }, { 3925, 10, -3 }, { -27746, 10, -4 }, { -26802, 10, -4 }, { -36126, 10, -4 }, { -1947, 10, -3 }, { -1929, 10, -3 }, { -1127, 10, -3 }, { 14472, 10, -4 }, { -1239, 10, -3 }, { -24794, 10, -4 }, { -9193, 10, -4 }, { 2114, 10, -4 }, { 14988, 10, -4 } }, z { { 12317, 10, -4 }, { 2033, 10, -3 }, { 2037, 10, -4 }, { 6971, 10, -4 }, { -13411, 10, -4 }, { -139, 10, -3 }, { 2835, 10, -4 }, { -1502, 10, -4 }, { -4439, 10, -4 }, { 679, 10, -4 }, { -16364, 10, -4 }, { 22, 10, -4 }, { 10947, 10, -4 }, { 20749, 10, -4 }, { -12527, 10, -4 }, { -613, 10, -3 }, { 8969, 10, -4 }, { -23172, 10, -4 }, { -18056, 10, -4 }, { 4322, 10, -4 }, { -3706, 10, -4 }, { 17363, 10, -4 }, { 14952, 10, -4 }, { 1618, 10, -4 }, { -14263, 10, -4 }, { 16811, 10, -4 }, { -9006, 10, -4 }, { -16955, 10, -4 }, { 1348, 10, -3 }, { -5514, 10, -4 }, { -20649, 10, -4 }, { 4403, 10, -4 }, { 24543, 10, -4 }, { 21271, 10, -4 }, { 26574, 10, -4 }, { -2097, 10, -3 }, { -2772, 10, -4 }, { -32474, 10, -4 }, { -23371, 10, -4 }, { 25604, 10, -4 }, { 21411, 10, -4 }, { 7779, 10, -4 }, { -20638, 10, -4 }, { 9771, 10, -4 }, { 19126, 10, -4 }, { 26177, 10, -4 }, { -11066, 10, -4 }, { -25266, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031EF21900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773077, 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 { 45703, 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 { "10076449 9 18410849985057670605", "10764073 3 14402140493550974843", "11049842 53 17338426788278145514", "11315621 246 18272373122073058374", "11477941 20 18340768243095304628", "12107183 9 17537991473403478168", "12107698 1 18339364166746290260", "12553582 1 18339912831353758515", "12714826 92 18131342012340910427", "12788726 201 18410006641742249091", "13583140 156 17488159557817937890", "13911987 19 17749666402182424691", "14114206 34 18262216916082081647", "14251757 5 18340485659531559070", "14347332 77 18412259549762757894", "14910302 57 17631472123405451558", "14955137 171 18054521463450681163", "15361156 5 15052017883714321034", "16994733 274 14996821257797427239", "1813 80 18057028332428726319", "21033650 10 18267329572526958796", "22907989 373 18269826550148024045", "23559900 14 15913052044927736714", "23598288 3 18337384933919984763", "25147074 1 18042111086307107570", "3388396 114 17972047095982900084", "340366 18 17834953075512863198", "4169191 19 17313675958079541540", "4409770 3 18342166727601763589", "46194498 28 17774441707019163296", "469060 322 18115042852124143081", "497634 4 17530685389845163567", "633830 44 17749953224820316762", "7237137 82 18412260631846817340" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54456, 10, -2 }, { 1315, 10, -2 }, { 359, 10, -2 }, { 21, 10, -1 }, { 1868, 10, -2 }, { 35, 10, -1 }, { 4, 10, -2 }, { -363, 10, -2 }, { -231, 10, -2 }, { -673, 10, -2 }, { -78, 10, -2 }, { -54, 10, -2 }, { -55, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1200337, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 42, 64, 25, 56, 61, 52, 95, 92, 68, 32, 90, 91, 100, 29, 108, 115, 84, 86, 77, 37, 88, 102, 69, 51, 110, 97, 44, 105, 111, 107, 109, 5, 40, 80, 58, 98, 116, 89, 73, 62, 49, 21, 54, 78, 46, 85, 113, 74, 76, 60, 75, 82, 45, 70, 103, 26, 17, 94, 27, 48, 31, 3, 101, 117, 63, 14, 67, 36, 18, 33, 22, 87, 47, 112, 39, 99, 10, 50, 8, 38, 106, 19, 55, 66, 12, 15, 71, 6, 79, 43, 28, 57, 104, 53, 7, 34, 59, 72, 24, 41, 96, 83, 23, 11, 81, 30, 20, 16, 4, 9, 93, 114, 13, 2, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.3", "13 0.54", "14 0.26", "15 0.08", "16 -0.15", "17 0.4", "18 -0.15", "19 -0.15", "2 -0.57", "21 0.31", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.15", "28 -0.15", "3 -0.73", "30 0.37", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.62", "7 0.62", "8 0.01", "9 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 6 acceptor", "3 4 5 8 cation", "5 4 5 8 12 15 rings", "6 20 21 24 25 27 28 rings", "6 6 17 20 21 22 23 rings", "6 9 10 11 16 18 19 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }