PC-Compound ::= { id { id cid 4705972 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { f, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 27, 12, 21, 14, 16, 24, 31, 22, 34, 9, 11, 14, 17, 28, 29, 10, 13, 38, 12, 16, 15, 39, 40, 14, 19, 20, 17, 41, 42, 18, 43, 44, 21, 25, 22, 45, 23, 46, 26, 24, 24, 47, 27, 48, 30, 49, 30, 50, 51, 52, 53, 54, 55, 56, 32, 57, 58, 33, 59, 60, 35, 61, 62, 36, 63, 64, 37, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 38, parity any, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -48192, 10, -4 }, { -32828, 10, -4 }, { -22421, 10, -4 }, { -17275, 10, -4 }, { 44059, 10, -4 }, { 30742, 10, -4 }, { -10379, 10, -4 }, { -28145, 10, -4 }, { -8997, 10, -4 }, { -18282, 10, -4 }, { -3926, 10, -4 }, { -23929, 10, -4 }, { 5018, 10, -4 }, { -19059, 10, -4 }, { -83, 10, -2 }, { -21822, 10, -4 }, { -23362, 10, -4 }, { -31348, 10, -4 }, { 11451, 10, -4 }, { 11701, 10, -4 }, { -36355, 10, -4 }, { 24567, 10, -4 }, { 24818, 10, -4 }, { 31251, 10, -4 }, { -35334, 10, -4 }, { -45335, 10, -4 }, { -44319, 10, -4 }, { -24608, 10, -4 }, { -42633, 10, -4 }, { -49302, 10, -4 }, { 53907, 10, -4 }, { 67251, 10, -4 }, { 66539, 10, -4 }, { 26779, 10, -4 }, { 80082, 10, -4 }, { 38487, 10, -4 }, { 79498, 10, -4 }, { -12954, 10, -4 }, { 6903, 10, -4 }, { -6039, 10, -4 }, { -5314, 10, -4 }, { -2705, 10, -4 }, { -25731, 10, -4 }, { -28471, 10, -4 }, { 6038, 10, -4 }, { 6807, 10, -4 }, { 29869, 10, -4 }, { -31584, 10, -4 }, { -49271, 10, -4 }, { -28279, 10, -4 }, { -13765, 10, -4 }, { -28852, 10, -4 }, { -45281, 10, -4 }, { -48085, 10, -4 }, { -46185, 10, -4 }, { -56294, 10, -4 }, { 51121, 10, -4 }, { 54759, 10, -4 }, { 74969, 10, -4 }, { 70112, 10, -4 }, { 63262, 10, -4 }, { 59121, 10, -4 }, { 18424, 10, -4 }, { 23833, 10, -4 }, { 83271, 10, -4 }, { 87663, 10, -4 }, { 42047, 10, -4 }, { 46893, 10, -4 }, { 35697, 10, -4 }, { 76617, 10, -4 }, { 89296, 10, -4 }, { 72254, 10, -4 } }, y { { -54301, 10, -4 }, { -6888, 10, -4 }, { 19152, 10, -4 }, { -16147, 10, -4 }, { -8467, 10, -4 }, { -1275, 10, -3 }, { 18754, 10, -4 }, { 50119, 10, -4 }, { 9573, 10, -4 }, { -1253, 10, -4 }, { 3174, 10, -3 }, { 98, 10, -3 }, { 4797, 10, -4 }, { 14003, 10, -4 }, { 40682, 10, -4 }, { -13508, 10, -4 }, { 43386, 10, -4 }, { -2241, 10, -3 }, { -1823, 10, -4 }, { 6945, 10, -4 }, { -18653, 10, -4 }, { -6296, 10, -4 }, { 2476, 10, -4 }, { -4147, 10, -4 }, { -34461, 10, -4 }, { -26951, 10, -4 }, { -42728, 10, -4 }, { 64323, 10, -4 }, { 48526, 10, -4 }, { -38989, 10, -4 }, { 1428, 10, -4 }, { -3051, 10, -4 }, { -4732, 10, -4 }, { -9155, 10, -4 }, { -8819, 10, -4 }, { -11179, 10, -4 }, { -10174, 10, -4 }, { 14376, 10, -4 }, { 30148, 10, -4 }, { 36591, 10, -4 }, { 36088, 10, -4 }, { 50091, 10, -4 }, { 49175, 10, -4 }, { 33753, 10, -4 }, { -3648, 10, -4 }, { 12075, 10, -4 }, { 4152, 10, -4 }, { -37562, 10, -4 }, { -24126, 10, -4 }, { 69331, 10, -4 }, { 65789, 10, -4 }, { 69491, 10, -4 }, { 37928, 10, -4 }, { 52781, 10, -4 }, { 53372, 10, -4 }, { -45478, 10, -4 }, { 11169, 10, -4 }, { 2451, 10, -4 }, { 4275, 10, -4 }, { -1264, 10, -3 }, { 4673, 10, -4 }, { -12368, 10, -4 }, { -15525, 10, -4 }, { 1394, 10, -4 }, { -18358, 10, -4 }, { -1351, 10, -4 }, { -21526, 10, -4 }, { -4797, 10, -4 }, { -8825, 10, -4 }, { -708, 10, -4 }, { -13066, 10, -4 }, { -17824, 10, -4 } }, z { { -8849, 10, -4 }, { 1455, 10, -3 }, { 23231, 10, -4 }, { -22336, 10, -4 }, { -15002, 10, -4 }, { 9019, 10, -4 }, { 2868, 10, -4 }, { 2985, 10, -4 }, { -8425, 10, -4 }, { -4045, 10, -4 }, { 3124, 10, -4 }, { 7845, 10, -4 }, { -10128, 10, -4 }, { 12705, 10, -4 }, { -8462, 10, -4 }, { -11304, 10, -4 }, { -9029, 10, -4 }, { -4264, 10, -4 }, { 329, 10, -4 }, { -22181, 10, -4 }, { 8296, 10, -4 }, { -1266, 10, -4 }, { -23776, 10, -4 }, { -13319, 10, -4 }, { -10084, 10, -4 }, { 15005, 10, -4 }, { -3321, 10, -4 }, { 2692, 10, -4 }, { 4367, 10, -4 }, { 9177, 10, -4 }, { -17923, 10, -4 }, { -1213, 10, -3 }, { 3031, 10, -4 }, { 22239, 10, -4 }, { 8815, 10, -4 }, { 3162, 10, -3 }, { 23947, 10, -4 }, { -1744, 10, -3 }, { 2683, 10, -4 }, { 12716, 10, -4 }, { -17965, 10, -4 }, { -795, 10, -3 }, { -18056, 10, -4 }, { -10267, 10, -4 }, { 9561, 10, -4 }, { -30417, 10, -4 }, { -33249, 10, -4 }, { -19795, 10, -4 }, { 2473, 10, -3 }, { 11727, 10, -4 }, { 2658, 10, -4 }, { -5994, 10, -4 }, { 5234, 10, -4 }, { -4136, 10, -4 }, { 1353, 10, -3 }, { 14371, 10, -4 }, { -13699, 10, -4 }, { -28798, 10, -4 }, { -14752, 10, -4 }, { -16622, 10, -4 }, { 7626, 10, -4 }, { 5634, 10, -4 }, { 25349, 10, -4 }, { 22916, 10, -4 }, { 4456, 10, -4 }, { 6183, 10, -4 }, { 31191, 10, -4 }, { 28713, 10, -4 }, { 41929, 10, -4 }, { 28629, 10, -4 }, { 27876, 10, -4 }, { 2692, 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 "0047CEB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 887453, 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 { 55944, 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 { "10074138 170 18338514119387534265", "10930396 42 18272360975509373643", "11578080 2 18189324835705762221", "12160290 23 18058731295693735221", "12633257 1 14979410559184669255", "12788726 201 18261115141085434529", "13911987 19 15720826669232820038", "14068700 675 18261955257963103502", "14705955 166 16701202840474353915", "15131766 46 14855602247119411460", "15684970 41 17977653540164030258", "15684973 49 18188484679856870010", "16114785 44 18198343949273465941", "19315092 285 17968928804002121388", "20505436 4 17535214171366878988", "21033648 29 15193914253073425471", "3504750 166 18116143386544881158", "4017518 198 17472970710365242575", "6697151 62 18122045766852827679", "6700243 42 17768856127118978476", "9555976 147 18191006942920175016", "9896288 288 18337954489702360518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71486, 10, -2 }, { 1491, 10, -2 }, { 719, 10, -2 }, { 24, 10, -1 }, { 3483, 10, -2 }, { 847, 10, -2 }, { 65, 10, -2 }, { -1172, 10, -2 }, { 488, 10, -2 }, { -1974, 10, -2 }, { 32, 10, -2 }, { 294, 10, -2 }, { -78, 10, -2 }, { -22, 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 { 1523081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4026, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 50, 8, 58, 40, 47, 49, 56, 34, 60, 39, 46, 57, 17, 54, 36, 42, 15, 35, 26, 41, 48, 43, 9, 38, 25, 29, 53, 28, 11, 20, 52, 19, 18, 30, 44, 2, 24, 23, 12, 55, 21, 51, 10, 16, 4, 14, 33, 6, 13, 5, 31, 37, 7, 27, 22, 3, 59, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.19", "10 -0.12", "11 0.3", "12 0.09", "13 -0.14", "14 0.62", "16 0.47", "17 0.27", "18 0.09", "19 -0.15", "2 -0.16", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.19", "28 0.27", "29 0.27", "3 -0.57", "30 -0.15", "31 0.28", "34 0.28", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "56 0.15", "6 -0.36", "7 -0.66", "8 -0.81", "9 0.58" } }, { 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 { 124, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 37 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "5 7 9 10 12 14 rings", "6 13 19 20 22 23 24 rings", "6 18 21 25 26 27 30 rings", "6 2 10 12 16 18 21 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }