PC-Compounds ::= { { id { id cid 44398720 }, 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 { cl, s, o, o, o, o, n, 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, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 34, 34, 35, 36 }, aid2 { 35, 33, 36, 20, 11, 32, 10, 10, 15, 16, 17, 12, 20, 47, 21, 22, 25, 26, 28, 13, 14, 37, 15, 38, 39, 16, 40, 41, 42, 43, 44, 45, 18, 19, 46, 48, 49, 50, 51, 52, 53, 21, 23, 24, 26, 24, 54, 27, 28, 55, 56, 29, 30, 57, 31, 30, 58, 59, 32, 60, 33, 34, 35, 61, 36, 62 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single } }, 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 { { -31343, 10, -4 }, { -23626, 10, -4 }, { 10847, 10, -4 }, { -4491, 10, -4 }, { 29983, 10, -4 }, { 45535, 10, -4 }, { -40808, 10, -4 }, { -4507, 10, -4 }, { 2277, 10, -3 }, { 38333, 10, -4 }, { 4512, 10, -4 }, { -15581, 10, -4 }, { -23633, 10, -4 }, { -24728, 10, -4 }, { -32006, 10, -4 }, { -3307, 10, -3 }, { -49108, 10, -4 }, { -61432, 10, -4 }, { -41064, 10, -4 }, { 7933, 10, -4 }, { 18332, 10, -4 }, { 32415, 10, -4 }, { 25165, 10, -4 }, { 34118, 10, -4 }, { 17855, 10, -4 }, { 39686, 10, -4 }, { 43537, 10, -4 }, { 8027, 10, -4 }, { 48972, 10, -4 }, { 50884, 10, -4 }, { 1624, 10, -4 }, { -6129, 10, -4 }, { -14754, 10, -4 }, { -17152, 10, -4 }, { -26392, 10, -4 }, { -30705, 10, -4 }, { -11387, 10, -4 }, { -30351, 10, -4 }, { -16996, 10, -4 }, { -18817, 10, -4 }, { -31508, 10, -4 }, { -25279, 10, -4 }, { -38051, 10, -4 }, { -3966, 10, -3 }, { -26063, 10, -4 }, { -52717, 10, -4 }, { -6138, 10, -4 }, { -59063, 10, -4 }, { -66888, 10, -4 }, { -68298, 10, -4 }, { -39398, 10, -4 }, { -31496, 10, -4 }, { -46808, 10, -4 }, { 23888, 10, -4 }, { 26411, 10, -4 }, { 13051, 10, -4 }, { 45127, 10, -4 }, { 54881, 10, -4 }, { 58162, 10, -4 }, { 2498, 10, -4 }, { -12561, 10, -4 }, { -37673, 10, -4 } }, y { { 4268, 10, -3 }, { 40642, 10, -4 }, { -43, 10, -1 }, { 20178, 10, -4 }, { 24076, 10, -4 }, { 11639, 10, -4 }, { -21827, 10, -4 }, { -25666, 10, -4 }, { -10816, 10, -4 }, { 1475, 10, -3 }, { 10293, 10, -4 }, { -33577, 10, -4 }, { -39531, 10, -4 }, { -25286, 10, -4 }, { -28946, 10, -4 }, { -15179, 10, -4 }, { -12128, 10, -4 }, { -8853, 10, -4 }, { 469, 10, -4 }, { -31157, 10, -4 }, { -21645, 10, -4 }, { -4077, 10, -4 }, { -21972, 10, -4 }, { -10912, 10, -4 }, { -7169, 10, -4 }, { 7429, 10, -4 }, { -6047, 10, -4 }, { 4271, 10, -4 }, { 1207, 10, -3 }, { 5451, 10, -4 }, { 9873, 10, -4 }, { 19827, 10, -4 }, { 28754, 10, -4 }, { 29279, 10, -4 }, { 39577, 10, -4 }, { 46529, 10, -4 }, { -41808, 10, -4 }, { -47272, 10, -4 }, { -44477, 10, -4 }, { -2, 10, 0 }, { -32034, 10, -4 }, { -22152, 10, -4 }, { -34105, 10, -4 }, { -10165, 10, -4 }, { -7686, 10, -4 }, { -16496, 10, -4 }, { -15901, 10, -4 }, { -3436, 10, -4 }, { -17962, 10, -4 }, { -2534, 10, -4 }, { 6811, 10, -4 }, { -1486, 10, -4 }, { 6676, 10, -4 }, { -29358, 10, -4 }, { -5041, 10, -4 }, { -15888, 10, -4 }, { -11107, 10, -4 }, { 20978, 10, -4 }, { 9248, 10, -4 }, { 7063, 10, -4 }, { 22641, 10, -4 }, { 54789, 10, -4 } }, z { { -30077, 10, -4 }, { 11499, 10, -4 }, { 182, 10, -3 }, { 23267, 10, -4 }, { 11547, 10, -4 }, { 20783, 10, -4 }, { -1545, 10, -4 }, { 3037, 10, -4 }, { 2777, 10, -4 }, { 11015, 10, -4 }, { 27051, 10, -4 }, { 7915, 10, -4 }, { -366, 10, -3 }, { 1696, 10, -3 }, { -10907, 10, -4 }, { 9024, 10, -4 }, { -8687, 10, -4 }, { -316, 10, -4 }, { -11763, 10, -4 }, { 375, 10, -4 }, { -4327, 10, -4 }, { -4373, 10, -4 }, { -16263, 10, -4 }, { -16432, 10, -4 }, { 15912, 10, -4 }, { -1121, 10, -4 }, { -25714, 10, -4 }, { 15653, 10, -4 }, { -10483, 10, -4 }, { -22595, 10, -4 }, { 4464, 10, -4 }, { 9794, 10, -4 }, { 2941, 10, -4 }, { -10614, 10, -4 }, { -14019, 10, -4 }, { -2938, 10, -4 }, { 13829, 10, -4 }, { 281, 10, -4 }, { -10853, 10, -4 }, { 24541, 10, -4 }, { 22351, 10, -4 }, { -16267, 10, -4 }, { -18471, 10, -4 }, { 16194, 10, -4 }, { 5199, 10, -4 }, { -18089, 10, -4 }, { 828, 10, -4 }, { 8895, 10, -4 }, { 2392, 10, -4 }, { -6067, 10, -4 }, { -2986, 10, -4 }, { -16694, 10, -4 }, { -18761, 10, -4 }, { -24063, 10, -4 }, { 22363, 10, -4 }, { 20483, 10, -4 }, { -35193, 10, -4 }, { -843, 10, -3 }, { -29718, 10, -4 }, { -5933, 10, -4 }, { -17845, 10, -4 }, { -2564, 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 "02A5788000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 636321, 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 { 7122, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10974685 15 18266452119024663604", "11059048 146 18051416167208323461", "11621639 254 17614897089245232804", "12422481 6 17478588558206667864", "12788726 201 18407758123394042369", "13111901 137 18189035535846946333", "13165053 103 16698121902172323014", "13402501 40 18268702982334667243", "13617811 41 18260261941875266709", "13947920 24 18262810673672237652", "14932702 115 18199178487025046761", "15210252 30 18262241147854795703", "15406563 228 18045786680970443046", "161222 619 17627483241217892712", "20764821 26 18192981832706387959", "20775438 99 17983832528669758133", "21285901 2 18270963552086104679", "238 59 17470745307403714576", "25223398 141 18335973199882282272", "26353 1 18192722347872542185", "4066623 53 18340192055682989567", "46194498 28 17764869495673122739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6982, 10, -1 }, { 1017, 10, -2 }, { 653, 10, -2 }, { 241, 10, -2 }, { 181, 10, -2 }, { 155, 10, -2 }, { -22, 10, -2 }, { 138, 10, -2 }, { -501, 10, -2 }, { -821, 10, -2 }, { -107, 10, -2 }, { 107, 10, -2 }, { 171, 10, -2 }, { 178, 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 { 1498894, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3916, 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, 173, 86, 57, 138, 3, 81, 135, 183, 133, 176, 79, 174, 10, 47, 180, 102, 89, 175, 64, 107, 45, 5, 127, 9, 7, 186, 56, 24, 154, 199, 93, 187, 152, 49, 139, 130, 166, 169, 29, 58, 145, 88, 39, 53, 188, 21, 77, 26, 191, 128, 134, 115, 193, 43, 15, 27, 162, 59, 19, 121, 96, 163, 55, 37, 181, 194, 197, 97, 4, 177, 51, 17, 84, 129, 117, 140, 141, 126, 109, 76, 85, 2, 113, 184, 23, 189, 25, 132, 170, 80, 32, 106, 99, 155, 112, 179, 147, 185, 158, 14, 178, 131, 40, 159, 144, 68, 118, 82, 73, 148, 142, 136, 94, 42, 41, 172, 67, 103, 195, 137, 125, 196, 65, 160, 157, 151, 90, 50, 110, 98, 111, 54, 69, 192, 198, 167, 165, 122, 75, 62, 156, 149, 161, 116, 87, 38, 46, 72, 31, 190, 61, 70, 30, 22, 123, 13, 78, 182, 108, 33, 8, 95, 150, 91, 100, 120, 35, 63, 105, 143, 18, 168, 92, 34, 146, 28, 153, 83, 101, 36, 6, 74, 104, 124, 171, 164, 60, 44, 114, 11, 66, 71, 48, 52, 119, 20, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.12", "10 0.91", "11 -0.41", "12 0.3", "15 0.27", "16 0.27", "17 0.27", "2 -0.08", "20 0.71", "21 -0.24", "22 -0.15", "23 -0.15", "25 0.44", "26 0.13", "27 -0.15", "28 0.11", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.14", "33 0.04", "34 -0.15", "35 0.12", "36 -0.11", "4 -0.02", "47 0.37", "5 -0.52", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.52", "60 0.15", "61 0.15", "62 0.15", "7 -0.81", "8 -0.73", "9 0.05" } }, { 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 { 92, 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 { "14", "1 11 acceptor", "1 3 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 cation", "1 8 donor", "1 9 cation", "3 17 18 19 hydrophobe", "5 2 33 34 35 36 rings", "5 4 11 28 31 32 rings", "5 9 21 22 23 24 rings", "6 22 24 26 27 29 30 rings", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }