PC-Compounds ::= { { id { id cid 62852 }, 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, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 11, 11, 13, 7, 34, 8, 35, 9, 38, 12, 43, 8, 9, 21, 10, 22, 11, 23, 12, 24, 25, 26, 27, 14, 28, 29, 15, 30, 31, 16, 32, 33, 17, 36, 37, 18, 39, 40, 19, 41, 42, 20, 44, 45, 46, 47, 48 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 10, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 11, bottom 7, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 2, bottom 9, below 25, 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 { { -22197, 10, -4 }, { -5604, 10, -4 }, { -51975, 10, -4 }, { -58116, 10, -4 }, { -24769, 10, -4 }, { -26495, 10, -4 }, { -4258, 10, -3 }, { -45845, 10, -4 }, { -28405, 10, -4 }, { -34722, 10, -4 }, { -18269, 10, -4 }, { -37188, 10, -4 }, { 5071, 10, -4 }, { 18248, 10, -4 }, { 30197, 10, -4 }, { 43404, 10, -4 }, { 55729, 10, -4 }, { 68893, 10, -4 }, { 80775, 10, -4 }, { 93849, 10, -4 }, { -4398, 10, -3 }, { -47262, 10, -4 }, { -2796, 10, -3 }, { -33908, 10, -4 }, { -17478, 10, -4 }, { -46554, 10, -4 }, { -37416, 10, -4 }, { 4901, 10, -4 }, { 396, 10, -3 }, { 18169, 10, -4 }, { 19107, 10, -4 }, { 30098, 10, -4 }, { 29409, 10, -4 }, { -50856, 10, -4 }, { -56923, 10, -4 }, { 43362, 10, -4 }, { 44192, 10, -4 }, { -25098, 10, -4 }, { 54694, 10, -4 }, { 56041, 10, -4 }, { 70245, 10, -4 }, { 68456, 10, -4 }, { -28248, 10, -4 }, { 79338, 10, -4 }, { 81408, 10, -4 }, { 95752, 10, -4 }, { 93657, 10, -4 }, { 102207, 10, -4 } }, y { { -8079, 10, -4 }, { 8324, 10, -4 }, { 20192, 10, -4 }, { -6938, 10, -4 }, { 27521, 10, -4 }, { -34908, 10, -4 }, { 11415, 10, -4 }, { -2869, 10, -4 }, { 15364, 10, -4 }, { -12506, 10, -4 }, { 4609, 10, -4 }, { -26612, 10, -4 }, { 173, 10, -3 }, { 627, 10, -3 }, { -58, 10, -3 }, { 4361, 10, -4 }, { -2358, 10, -4 }, { 2036, 10, -4 }, { -5506, 10, -4 }, { -1465, 10, -4 }, { 12618, 10, -4 }, { -3169, 10, -4 }, { 17315, 10, -4 }, { -13063, 10, -4 }, { 4068, 10, -4 }, { -30754, 10, -4 }, { -2671, 10, -3 }, { 4261, 10, -4 }, { -9121, 10, -4 }, { 4188, 10, -4 }, { 17168, 10, -4 }, { 1396, 10, -4 }, { -1144, 10, -3 }, { 1948, 10, -3 }, { -6837, 10, -4 }, { 2548, 10, -4 }, { 15216, 10, -4 }, { 26001, 10, -4 }, { -13235, 10, -4 }, { -198, 10, -4 }, { 12828, 10, -4 }, { 199, 10, -4 }, { -43815, 10, -4 }, { -16305, 10, -4 }, { -3506, 10, -4 }, { 9238, 10, -4 }, { -3659, 10, -4 }, { -696, 10, -3 } }, z { { -3254, 10, -4 }, { -3507, 10, -4 }, { -4061, 10, -4 }, { 3801, 10, -4 }, { 4553, 10, -4 }, { 907, 10, -4 }, { 2165, 10, -4 }, { -2196, 10, -4 }, { -1981, 10, -4 }, { 2002, 10, -4 }, { 1926, 10, -4 }, { -3255, 10, -4 }, { 3159, 10, -4 }, { -2963, 10, -4 }, { 3655, 10, -4 }, { -2289, 10, -4 }, { 3832, 10, -4 }, { -2616, 10, -4 }, { 3374, 10, -4 }, { -3252, 10, -4 }, { 12971, 10, -4 }, { -13069, 10, -4 }, { -12762, 10, -4 }, { 12944, 10, -4 }, { 12876, 10, -4 }, { 597, 10, -4 }, { -14203, 10, -4 }, { 13826, 10, -4 }, { 2075, 10, -4 }, { -13734, 10, -4 }, { -2019, 10, -4 }, { 14441, 10, -4 }, { 2342, 10, -4 }, { -13694, 10, -4 }, { 13451, 10, -4 }, { -13111, 10, -4 }, { -906, 10, -4 }, { 14152, 10, -4 }, { 2823, 10, -4 }, { 14583, 10, -4 }, { -122, 10, -3 }, { -13419, 10, -4 }, { -2578, 10, -4 }, { 2156, 10, -4 }, { 14133, 10, -4 }, { -1966, 10, -4 }, { -13975, 10, -4 }, { 1191, 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 "0000F58400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 314741, 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 { 7112, 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 { "10299344 5 18186520999935155562", "10411042 1 18122625231019025975", "11315181 36 18333452044914680016", "11524674 6 17418372506324865990", "12091667 2 17022903432795840260", "12236239 1 17967533463163380804", "13288520 33 18410855477323998149", "13533116 47 16805593726343206584", "13885169 127 18411982430394627104", "14251764 18 18040434378931188960", "14251764 46 18410855455838482253", "14933364 13 18341894096110577128", "15716309 27 18202563999712799766", "17093844 174 18410853270011469200", "17844677 252 18341618139887435952", "18927931 339 18412829118113264823", "21150785 3 15213019367190689386", "21267235 1 18334579083572951003", "220451 1 18040992926374417938", "2297311 6 18343304768669177177", "23035841 295 18409449193889593898", "23081809 10 17821731629278570436", "23402539 116 18335698355796844108", "23559900 14 18343012311492869352", "335352 9 18410287004876357197", "397830 11 17702651315797173370", "4073 2 18187650254174793418", "4214541 1 18410573989446743253", "4325135 7 18260267447843530206", "559249 180 18333448738000442951", "58260988 114 16516268335024920593", "67123 10 18410293619827261892", "67856867 119 18262241135540255724", "7062679 117 18409448102814997762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37637, 10, -2 }, { 2218, 10, -2 }, { 234, 10, -2 }, { 68, 10, -2 }, { 5773, 10, -2 }, { 13, 10, -1 }, { 0, 10, 0 }, { 249, 10, -2 }, { 63, 10, -2 }, { -56, 10, -1 }, { 2, 10, -2 }, { 13, 10, -2 }, { -2, 10, -2 }, { -18, 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 { 72422, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2274, 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, 148, 233, 202, 72, 134, 31, 30, 185, 153, 63, 41, 92, 155, 121, 24, 209, 140, 18, 230, 89, 229, 149, 186, 99, 172, 137, 119, 70, 32, 88, 199, 146, 161, 170, 102, 212, 43, 17, 60, 126, 115, 110, 117, 167, 120, 90, 28, 3, 10, 203, 189, 164, 106, 103, 114, 130, 14, 64, 98, 8, 79, 231, 22, 13, 71, 206, 214, 47, 195, 218, 35, 69, 5, 224, 142, 123, 166, 42, 6, 154, 27, 141, 125, 183, 234, 52, 207, 19, 49, 157, 196, 53, 150, 188, 205, 80, 232, 4, 108, 169, 158, 83, 198, 33, 84, 162, 54, 21, 116, 163, 66, 40, 227, 9, 171, 156, 136, 151, 225, 11, 178, 127, 173, 38, 78, 210, 100, 94, 118, 86, 45, 111, 105, 211, 217, 75, 34, 184, 82, 131, 213, 200, 135, 65, 25, 175, 179, 159, 181, 87, 236, 144, 190, 55, 12, 220, 44, 176, 113, 61, 128, 165, 15, 48, 97, 174, 68, 74, 96, 208, 193, 215, 107, 36, 7, 223, 197, 177, 101, 139, 180, 85, 46, 143, 51, 219, 187, 182, 77, 112, 93, 138, 124, 109, 26, 76, 192, 104, 50, 228, 129, 226, 81, 168, 145, 2, 56, 91, 122, 59, 29, 201, 133, 235, 57, 23, 95, 58, 222, 62, 204, 160, 132, 37, 39, 67, 73, 152, 191, 194, 20, 216, 147, 16, 221 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.56", "10 0.28", "11 0.56", "12 0.28", "13 0.28", "2 -0.56", "3 -0.68", "34 0.4", "35 0.4", "38 0.4", "4 -0.68", "43 0.4", "5 -0.68", "6 -0.68", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 102, 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 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "3 14 15 16 hydrophobe", "3 17 18 19 hydrophobe", "6 1 7 8 9 10 11 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }