PC-Compounds ::= { { id { id cid 16759782 }, 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, 73, 74, 75 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 36, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 23, 36, 23, 26, 40, 25, 26, 30, 43, 30, 34, 37, 13, 18, 20, 15, 17, 25, 15, 21, 13, 14, 15, 16, 19, 45, 17, 46, 47, 18, 22, 23, 48, 24, 21, 26, 29, 49, 50, 30, 27, 51, 28, 52, 31, 28, 53, 54, 32, 33, 34, 35, 38, 55, 39, 56, 41, 37, 57, 58, 59, 60, 44, 42, 61, 42, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 19, bottom 12, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 10, top 14, bottom 23, below 48, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 9401, 10, -4 }, { -10884, 10, -4 }, { 11002, 10, -4 }, { -273, 10, -2 }, { 12439, 10, -4 }, { -30717, 10, -4 }, { -17124, 10, -4 }, { -55365, 10, -4 }, { 23726, 10, -4 }, { -12115, 10, -4 }, { -15544, 10, -4 }, { 6679, 10, -4 }, { 13692, 10, -4 }, { 11663, 10, -4 }, { -7956, 10, -4 }, { 9647, 10, -4 }, { -432, 10, -4 }, { 20141, 10, -4 }, { 375, 10, -3 }, { 37524, 10, -4 }, { -9582, 10, -4 }, { 434, 10, -3 }, { -1517, 10, -4 }, { 25626, 10, -4 }, { -2509, 10, -3 }, { 9594, 10, -4 }, { 9697, 10, -4 }, { 2031, 10, -3 }, { 43873, 10, -4 }, { -19401, 10, -4 }, { -36165, 10, -4 }, { 5021, 10, -3 }, { 43423, 10, -4 }, { -46817, 10, -4 }, { -38305, 10, -4 }, { 9665, 10, -4 }, { -50113, 10, -4 }, { 56097, 10, -4 }, { 49311, 10, -4 }, { 1659, 10, -3 }, { -50578, 10, -4 }, { 55647, 10, -4 }, { -41284, 10, -4 }, { -57763, 10, -4 }, { 17969, 10, -4 }, { 14738, 10, -4 }, { 20298, 10, -4 }, { -129, 10, -4 }, { 43394, 10, -4 }, { 37931, 10, -4 }, { -3691, 10, -4 }, { 33745, 10, -4 }, { 5701, 10, -4 }, { 24422, 10, -4 }, { 50645, 10, -4 }, { 38661, 10, -4 }, { -32071, 10, -4 }, { 18843, 10, -4 }, { 1086, 10, -4 }, { 9727, 10, -4 }, { 6103, 10, -3 }, { 48986, 10, -4 }, { 26673, 10, -4 }, { 10144, 10, -4 }, { 17206, 10, -4 }, { -41741, 10, -4 }, { -57337, 10, -4 }, { -55626, 10, -4 }, { 60233, 10, -4 }, { -38183, 10, -4 }, { -44185, 10, -4 }, { -4989, 10, -3 }, { -51266, 10, -4 }, { -62484, 10, -4 }, { -65614, 10, -4 } }, y { { 43441, 10, -4 }, { 35138, 10, -4 }, { -33133, 10, -4 }, { 35037, 10, -4 }, { -41714, 10, -4 }, { -2325, 10, -3 }, { -4051, 10, -3 }, { 3199, 10, -4 }, { -13477, 10, -4 }, { 17526, 10, -4 }, { -5844, 10, -4 }, { 3277, 10, -4 }, { -8746, 10, -4 }, { 17103, 10, -4 }, { 4029, 10, -4 }, { 56, 10, -3 }, { 26285, 10, -4 }, { -868, 10, -3 }, { -20039, 10, -4 }, { -15973, 10, -4 }, { -1804, 10, -3 }, { 6405, 10, -4 }, { 35294, 10, -4 }, { -12012, 10, -4 }, { 22979, 10, -4 }, { -33011, 10, -4 }, { 2885, 10, -4 }, { -6222, 10, -4 }, { -3563, 10, -4 }, { -28805, 10, -4 }, { 13506, 10, -4 }, { 5505, 10, -4 }, { -1115, 10, -4 }, { 13264, 10, -4 }, { 291, 10, -3 }, { 52605, 10, -4 }, { -3055, 10, -4 }, { 17019, 10, -4 }, { 10398, 10, -4 }, { -45163, 10, -4 }, { 21464, 10, -4 }, { 19465, 10, -4 }, { -32504, 10, -4 }, { -14434, 10, -4 }, { -5849, 10, -4 }, { 16934, 10, -4 }, { 20619, 10, -4 }, { 32182, 10, -4 }, { -19809, 10, -4 }, { -23938, 10, -4 }, { 13669, 10, -4 }, { -19156, 10, -4 }, { 7329, 10, -4 }, { -8818, 10, -4 }, { 3717, 10, -4 }, { -8148, 10, -4 }, { -6, 10, -4 }, { 58502, 10, -4 }, { 59377, 10, -4 }, { 47143, 10, -4 }, { 24081, 10, -4 }, { 1229, 10, -3 }, { -46746, 10, -4 }, { -53699, 10, -4 }, { -44068, 10, -4 }, { 24309, 10, -4 }, { 16028, 10, -4 }, { 30605, 10, -4 }, { 28428, 10, -4 }, { -39576, 10, -4 }, { -37796, 10, -4 }, { -26835, 10, -4 }, { -21282, 10, -4 }, { -20096, 10, -4 }, { -10931, 10, -4 } }, z { { -10926, 10, -4 }, { -18224, 10, -4 }, { -23264, 10, -4 }, { 4659, 10, -4 }, { -181, 10, -3 }, { -12242, 10, -4 }, { -4943, 10, -4 }, { -1435, 10, -4 }, { 655, 10, -3 }, { 1899, 10, -4 }, { -2791, 10, -4 }, { 3716, 10, -4 }, { -3153, 10, -4 }, { -446, 10, -4 }, { 557, 10, -4 }, { 1832, 10, -3 }, { 1596, 10, -4 }, { 19103, 10, -4 }, { -5879, 10, -4 }, { 3084, 10, -4 }, { -5008, 10, -4 }, { 29733, 10, -4 }, { -10352, 10, -4 }, { 31402, 10, -4 }, { 3617, 10, -4 }, { -9801, 10, -4 }, { 42123, 10, -4 }, { 4295, 10, -3 }, { -2552, 10, -4 }, { -73, 10, -2 }, { 4063, 10, -4 }, { 5945, 10, -4 }, { -16277, 10, -4 }, { -4638, 10, -4 }, { 13197, 10, -4 }, { -21914, 10, -4 }, { 9427, 10, -4 }, { 716, 10, -4 }, { -21506, 10, -4 }, { -28639, 10, -4 }, { -16258, 10, -4 }, { -1301, 10, -3 }, { -14999, 10, -4 }, { 14712, 10, -4 }, { -12784, 10, -4 }, { -10988, 10, -4 }, { 5318, 10, -4 }, { 10812, 10, -4 }, { 11512, 10, -4 }, { -4457, 10, -4 }, { 2919, 10, -3 }, { 32263, 10, -4 }, { 51196, 10, -4 }, { 52668, 10, -4 }, { 16654, 10, -4 }, { -23056, 10, -4 }, { 21536, 10, -4 }, { -21202, 10, -4 }, { -21405, 10, -4 }, { -31394, 10, -4 }, { 7331, 10, -4 }, { -32196, 10, -4 }, { -24691, 10, -4 }, { -26329, 10, -4 }, { -39499, 10, -4 }, { -22056, 10, -4 }, { -22935, 10, -4 }, { -12988, 10, -4 }, { -17081, 10, -4 }, { -22751, 10, -4 }, { -5871, 10, -4 }, { -1865, 10, -3 }, { 20253, 10, -4 }, { 6623, 10, -4 }, { 21481, 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 "00FFBBE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1471728, 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 { 61309, 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 { "10581848 31 17986977303918775221", "10675989 125 17102263785829855189", "10906281 52 18192151487244060937", "11093857 51 18272078396868668198", "11513181 2 17916025647175331285", "11763715 3 17609170755092948984", "12160290 23 17838572860785052494", "13560911 43 18116415124920545607", "13636023 51 17841157658166889221", "13726171 33 18262248716015322545", "14787075 74 17530974595937230032", "14790565 3 18340775848880927112", "15001296 14 18121212353759328065", "15297060 5 18060143166869853930", "19319366 153 17603299362894882850", "20511986 3 17822281358368262413", "21033648 29 17987216886328170633", "23559900 14 17691401910830981093", "25019877 29 17988647415137414428", "25222932 49 17749118790073390347", "469060 322 17979593976270272925", "57527306 92 17894914040411846764", "6036956 94 16891464815141655636" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 8436, 10, -1 }, { 1031, 10, -2 }, { 569, 10, -2 }, { 32, 10, -1 }, { 307, 10, -2 }, { 72, 10, -2 }, { -348, 10, -2 }, { 207, 10, -2 }, { 187, 10, -2 }, { 89, 10, -2 }, { 563, 10, -2 }, { -244, 10, -2 }, { -93, 10, -2 }, { -73, 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 { 1875317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4513, 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, 5, 14, 16, 11, 17, 9, 13, 15, 12, 3, 8, 10, 6, 4, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.43", "10 -0.42", "11 -0.62", "12 0.2", "13 0.51", "15 0.45", "16 -0.14", "17 0.36", "18 0.1", "19 -0.12", "2 -0.57", "20 0.51", "21 0.19", "22 -0.15", "23 0.66", "24 -0.15", "25 0.72", "26 0.71", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.43", "30 0.71", "31 -0.09", "32 -0.15", "33 -0.15", "34 -0.04", "35 -0.15", "36 0.28", "37 -0.04", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.28", "41 0.18", "42 -0.15", "43 0.28", "44 0.18", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.43", "61 0.15", "62 0.15", "69 0.15", "7 -0.57", "8 -0.28", "9 -0.84" } }, { 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 { 108, 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 { "12", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "5 10 12 14 15 17 rings", "5 8 31 34 35 37 rings", "5 9 12 13 16 18 rings", "6 11 12 13 15 19 21 rings", "6 16 18 22 24 27 28 rings", "6 29 32 33 38 39 42 rings" } } }, count { heavy-atom 44, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }