PC-Compound ::= { id { id cid 6294687 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 24, 25, 26, 27, 28, 28, 31, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 13, 17, 23, 35, 21, 29, 30, 10, 10, 16, 21, 29, 29, 30, 55, 24, 12, 14, 15, 36, 13, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 18, 28, 23, 26, 22, 31, 24, 25, 27, 21, 25, 30, 32, 34, 27, 26, 47, 48, 49, 33, 50, 51, 52, 53, 33, 54, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 21, lbottom 30, right 25, rtop 19, rbottom 47, parity same, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 45246, 10, -4 }, { 32877, 10, -4 }, { -6807, 10, -4 }, { -53741, 10, -4 }, { -32114, 10, -4 }, { 11987, 10, -4 }, { -5769, 10, -4 }, { -30224, 10, -4 }, { -42369, 10, -4 }, { 5945, 10, -4 }, { 6203, 10, -3 }, { 59072, 10, -4 }, { 47125, 10, -4 }, { 50659, 10, -4 }, { 64668, 10, -4 }, { -30167, 10, -4 }, { 32438, 10, -4 }, { -29705, 10, -4 }, { 6426, 10, -4 }, { -1855, 10, -3 }, { -17724, 10, -4 }, { -29658, 10, -4 }, { 26304, 10, -4 }, { 12634, 10, -4 }, { -7196, 10, -4 }, { 25676, 10, -4 }, { 13262, 10, -4 }, { -30585, 10, -4 }, { -42827, 10, -4 }, { -31342, 10, -4 }, { -29286, 10, -4 }, { -30074, 10, -4 }, { -30537, 10, -4 }, { -29184, 10, -4 }, { 31512, 10, -4 }, { 71087, 10, -4 }, { 57395, 10, -4 }, { 67919, 10, -4 }, { 38115, 10, -4 }, { 48907, 10, -4 }, { 48202, 10, -4 }, { 53618, 10, -4 }, { 41567, 10, -4 }, { 72221, 10, -4 }, { 68458, 10, -4 }, { 55617, 10, -4 }, { -7549, 10, -4 }, { 30788, 10, -4 }, { 8519, 10, -4 }, { -30945, 10, -4 }, { -21113, 10, -4 }, { -27588, 10, -4 }, { -38765, 10, -4 }, { -30038, 10, -4 }, { -51397, 10, -4 }, { -3086, 10, -3 }, { -37361, 10, -4 }, { -3025, 10, -3 }, { -19604, 10, -4 }, { 21122, 10, -4 }, { 37819, 10, -4 }, { 34774, 10, -4 } }, y { { 7793, 10, -4 }, { 15258, 10, -4 }, { 538, 10, -4 }, { 169, 10, -4 }, { 40297, 10, -4 }, { 16374, 10, -4 }, { 24311, 10, -4 }, { -693, 10, -4 }, { 19782, 10, -4 }, { 19874, 10, -4 }, { -26055, 10, -4 }, { -11663, 10, -4 }, { -5349, 10, -4 }, { -3569, 10, -3 }, { -26328, 10, -4 }, { -15173, 10, -4 }, { 12662, 10, -4 }, { -22752, 10, -4 }, { 2252, 10, -3 }, { 20701, 10, -4 }, { 5919, 10, -4 }, { -36675, 10, -4 }, { 1638, 10, -3 }, { 18775, 10, -4 }, { 27727, 10, -4 }, { 13833, 10, -4 }, { 21322, 10, -4 }, { -21294, 10, -4 }, { 5829, 10, -4 }, { 28072, 10, -4 }, { -16114, 10, -4 }, { -42908, 10, -4 }, { -35217, 10, -4 }, { -45146, 10, -4 }, { 292, 10, -3 }, { -29415, 10, -4 }, { -1148, 10, -3 }, { -5376, 10, -4 }, { -11367, 10, -4 }, { -4525, 10, -4 }, { -35161, 10, -4 }, { -46, 10, -1 }, { -33596, 10, -4 }, { -18917, 10, -4 }, { -36175, 10, -4 }, { -24481, 10, -4 }, { 38573, 10, -4 }, { 1094, 10, -3 }, { 24225, 10, -4 }, { -15388, 10, -4 }, { -20163, 10, -4 }, { -5325, 10, -4 }, { -17695, 10, -4 }, { -53742, 10, -4 }, { 24451, 10, -4 }, { -40067, 10, -4 }, { -42591, 10, -4 }, { -55789, 10, -4 }, { -43908, 10, -4 }, { 1454, 10, -4 }, { 3336, 10, -4 }, { -5484, 10, -4 } }, z { { -1599, 10, -4 }, { -25344, 10, -4 }, { -6115, 10, -4 }, { -232, 10, -3 }, { -1977, 10, -4 }, { 3366, 10, -3 }, { 23481, 10, -4 }, { -4104, 10, -4 }, { -3463, 10, -4 }, { 23258, 10, -4 }, { 978, 10, -4 }, { -3544, 10, -4 }, { 3503, 10, -4 }, { -2451, 10, -4 }, { 16051, 10, -4 }, { -4743, 10, -4 }, { -1547, 10, -4 }, { 6889, 10, -4 }, { -1182, 10, -4 }, { -2728, 10, -4 }, { -4269, 10, -4 }, { 6044, 10, -4 }, { -13464, 10, -4 }, { 10735, 10, -4 }, { -1441, 10, -4 }, { 10552, 10, -4 }, { -13281, 10, -4 }, { -1721, 10, -3 }, { -3457, 10, -4 }, { -2703, 10, -4 }, { 20298, 10, -4 }, { -6427, 10, -4 }, { -18054, 10, -4 }, { 18339, 10, -4 }, { -32365, 10, -4 }, { -4221, 10, -4 }, { -14389, 10, -4 }, { -1892, 10, -4 }, { 1849, 10, -4 }, { 14269, 10, -4 }, { -13108, 10, -4 }, { -225, 10, -4 }, { 3271, 10, -4 }, { 18873, 10, -4 }, { 19014, 10, -4 }, { 21922, 10, -4 }, { -486, 10, -4 }, { 197, 10, -2 }, { -22634, 10, -4 }, { -26324, 10, -4 }, { 26361, 10, -4 }, { 19882, 10, -4 }, { 25552, 10, -4 }, { -7269, 10, -4 }, { -3281, 10, -4 }, { -27766, 10, -4 }, { 25159, 10, -4 }, { 1596, 10, -3 }, { 23489, 10, -4 }, { -35483, 10, -4 }, { -41287, 10, -4 }, { -26162, 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 "00600C9F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1521139, 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 { 71137, 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 { "10305334 12 15900944966186075342", "10928967 22 17909002232637203958", "11135609 99 18411417268796981102", "11211813 140 17606095313991841122", "11285246 1 17894631495740301354", "117089 54 18117007782277063043", "12712778 12 18271239414004913030", "13383661 66 16592827470536598075", "13636023 51 18129084775331529528", "14866123 147 18411134710892419203", "14918310 93 12483743198433164342", "15439362 3 17182774373459221685", "17809404 112 17621853802113219735", "17909252 39 17900831753415000816", "19309040 13 16519674561116986020", "19315092 285 16841903116794918551", "20775530 9 18055647345486622998", "21458453 9 17988342863834821426", "23559900 14 18267008626394992525", "238 59 14419510676751519273", "3383291 50 18341607058713621503", "44062 13 18411135831557052050", "463206 1 18336266756485737602", "66674814 147 17749102310426930050", "70251023 43 17543068335454344499", "7970288 3 17831584536709963211", "9831232 110 17400635425776318511" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66426, 10, -2 }, { 1237, 10, -2 }, { 594, 10, -2 }, { 233, 10, -2 }, { 1611, 10, -2 }, { 462, 10, -2 }, { -31, 10, -2 }, { 1102, 10, -2 }, { 53, 10, -2 }, { -386, 10, -2 }, { -82, 10, -2 }, { 113, 10, -2 }, { -22, 10, -2 }, { -78, 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 { 1425605, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3652, 10, -1 } } } } }, 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, 12, 13, 4, 14, 9, 2, 7, 18, 15, 8, 10, 11, 6, 17, 5, 16, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.36", "10 0.91", "13 0.28", "16 0.12", "17 0.08", "18 -0.14", "19 0.03", "2 -0.36", "20 0.03", "21 0.62", "22 -0.14", "23 0.08", "24 0.13", "25 -0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.69", "3 -0.57", "30 0.62", "31 0.14", "32 -0.15", "33 -0.15", "34 0.14", "35 0.28", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "54 0.15", "55 0.37", "56 0.15", "6 -0.52", "7 -0.52", "8 -0.24", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "14", "1 1 acceptor", "1 2 acceptor", "1 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "3 11 14 15 hydrophobe", "6 16 18 22 28 32 33 rings", "6 17 19 23 24 26 27 rings", "6 8 9 20 21 29 30 rings" } } }, count { heavy-atom 35, 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 3 } }