PC-Compounds ::= { { id { id cid 41170177 }, 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 }, element { s, s, 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, 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 }, charge { { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32 }, aid2 { 4, 5, 10, 23, 23, 31, 18, 26, 32, 28, 32, 12, 13, 21, 33, 14, 15, 18, 19, 20, 16, 17, 18, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 49, 50, 22, 51, 52, 24, 25, 29, 26, 53, 27, 54, 28, 28, 55, 30, 56, 31, 57, 58, 59, 60 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 65131, 10, -4 }, { 6798, 10, -3 }, { 7725, 10, -4 }, { 73623, 10, -4 }, { 66641, 10, -4 }, { -81628, 10, -4 }, { -89497, 10, -4 }, { -26388, 10, -4 }, { -3262, 10, -4 }, { 48741, 10, -4 }, { 2126, 10, -3 }, { -12618, 10, -4 }, { -26084, 10, -4 }, { -3222, 10, -4 }, { -16505, 10, -4 }, { 24826, 10, -4 }, { 32005, 10, -4 }, { 8044, 10, -4 }, { 3877, 10, -3 }, { 45842, 10, -4 }, { -36394, 10, -4 }, { -50549, 10, -4 }, { 66406, 10, -4 }, { -59053, 10, -4 }, { -55141, 10, -4 }, { -71985, 10, -4 }, { -68288, 10, -4 }, { -7648, 10, -3 }, { 66406, 10, -4 }, { 67718, 10, -4 }, { 68669, 10, -4 }, { -92696, 10, -4 }, { -29344, 10, -4 }, { 21213, 10, -4 }, { -9345, 10, -4 }, { -13506, 10, -4 }, { -36192, 10, -4 }, { -22878, 10, -4 }, { -6407, 10, -4 }, { 6596, 10, -4 }, { -15893, 10, -4 }, { -20139, 10, -4 }, { 24402, 10, -4 }, { 17494, 10, -4 }, { 29751, 10, -4 }, { 32217, 10, -4 }, { 3889, 10, -3 }, { 41096, 10, -4 }, { 53204, 10, -4 }, { 46122, 10, -4 }, { -34017, 10, -4 }, { -3489, 10, -3 }, { -55671, 10, -4 }, { -48478, 10, -4 }, { -71866, 10, -4 }, { 65665, 10, -4 }, { 67987, 10, -4 }, { 69744, 10, -4 }, { -101012, 10, -4 }, { -95877, 10, -4 } }, y { { -7236, 10, -4 }, { 21571, 10, -4 }, { -30329, 10, -4 }, { -16067, 10, -4 }, { -6045, 10, -4 }, { -8783, 10, -4 }, { 4742, 10, -4 }, { 4781, 10, -4 }, { -9972, 10, -4 }, { -1074, 10, -3 }, { -10999, 10, -4 }, { 10819, 10, -4 }, { -10264, 10, -4 }, { 4664, 10, -4 }, { -16092, 10, -4 }, { -7471, 10, -4 }, { -19968, 10, -4 }, { -18022, 10, -4 }, { -1354, 10, -4 }, { -13671, 10, -4 }, { 11126, 10, -4 }, { 9665, 10, -4 }, { 8935, 10, -4 }, { 508, 10, -4 }, { 17555, 10, -4 }, { -463, 10, -4 }, { 16378, 10, -4 }, { 726, 10, -3 }, { 13656, 10, -4 }, { 27833, 10, -4 }, { 33408, 10, -4 }, { -5427, 10, -4 }, { 6871, 10, -4 }, { -2031, 10, -4 }, { 8798, 10, -4 }, { 21616, 10, -4 }, { -14088, 10, -4 }, { -1249, 10, -3 }, { 723, 10, -3 }, { 9104, 10, -4 }, { -26944, 10, -4 }, { -14208, 10, -4 }, { -16499, 10, -4 }, { -482, 10, -4 }, { -21885, 10, -4 }, { -29748, 10, -4 }, { 8235, 10, -4 }, { 437, 10, -4 }, { -20693, 10, -4 }, { -4501, 10, -4 }, { 2182, 10, -3 }, { 6907, 10, -4 }, { -5661, 10, -4 }, { 24671, 10, -4 }, { 22441, 10, -4 }, { 7304, 10, -4 }, { 33644, 10, -4 }, { 43865, 10, -4 }, { -1874, 10, -4 }, { -14473, 10, -4 } }, z { { 7537, 10, -4 }, { 12024, 10, -4 }, { -5136, 10, -4 }, { -159, 10, -4 }, { 21877, 10, -4 }, { 11251, 10, -4 }, { -7077, 10, -4 }, { 429, 10, -4 }, { -7252, 10, -4 }, { 395, 10, -3 }, { -5469, 10, -4 }, { 2053, 10, -4 }, { 1944, 10, -4 }, { -8227, 10, -4 }, { -8343, 10, -4 }, { 8977, 10, -4 }, { -11638, 10, -4 }, { -5936, 10, -4 }, { 9884, 10, -4 }, { -10395, 10, -4 }, { 9676, 10, -4 }, { 4919, 10, -4 }, { 576, 10, -4 }, { 11163, 10, -4 }, { -5774, 10, -4 }, { 6453, 10, -4 }, { -10348, 10, -4 }, { -4012, 10, -4 }, { -12366, 10, -4 }, { -12888, 10, -4 }, { -328, 10, -4 }, { 2635, 10, -4 }, { -9209, 10, -4 }, { -11713, 10, -4 }, { 12315, 10, -4 }, { 476, 10, -4 }, { 279, 10, -4 }, { 12184, 10, -4 }, { -18402, 10, -4 }, { -67, 10, -2 }, { -7064, 10, -4 }, { -18517, 10, -4 }, { 15218, 10, -4 }, { 13166, 10, -4 }, { -22202, 10, -4 }, { -6647, 10, -4 }, { 4593, 10, -4 }, { 20431, 10, -4 }, { -14426, 10, -4 }, { -1634, 10, -3 }, { 10308, 10, -4 }, { 19688, 10, -4 }, { 19419, 10, -4 }, { -10592, 10, -4 }, { -18591, 10, -4 }, { -21094, 10, -4 }, { -22014, 10, -4 }, { 2184, 10, -4 }, { 8827, 10, -4 }, { -2674, 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 "0274350100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 683953, 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 { 61072, 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 { "10 15 18334858329155796779", "10299344 5 14764340519088431111", "10391435 84 18334861636951054099", "10816530 90 18273213136583376168", "11315181 36 18341334419359974977", "11828042 226 17917148433136594753", "12539765 74 17632026247459568407", "12592606 108 10953749915283851209", "12664476 115 17894630345374653596", "12925494 130 18269271447263590592", "13617811 41 18202562887090352904", "13811026 1 18260550017973656293", "14216079 64 7925915872049207108", "14251764 18 18341894104230759861", "14537116 161 17132120160793530128", "1454969 45 18343022194507749901", "14565420 104 18186517696741834858", "14849402 71 17989209270022550129", "14856354 85 14045729427921935197", "14918687 75 17489304240455952343", "15131766 46 17971197173868850332", "15183329 4 13614527363886279904", "1577012 14 18340763840753124430", "15840311 113 18261114080492393164", "17686467 74 17967817185109626701", "20105231 36 11672060857689147741", "21585481 104 13542475266974221818", "21792934 111 16877656859854854413", "22224240 67 18260830384479890323", "24771293 8 18411989040117635389", "25269216 80 15984247686337262836", "3418910 222 17989214733421631745", "3711267 37 17346883342808526753", "4258327 124 18271250520447332373", "437795 160 16877949386647353657", "4403749 210 18333729122963192247", "444735 82 18041002868950142468", "44880568 143 18265056843132645933", "45377200 153 14045445800960953629", "4625314 4 18409731733559589334", "474113 269 10809610524439658232", "5109719 28 18411709785068785064", "5283156 175 9223236247253212972", "59682541 35 18410295835260325243", "59682541 52 14907910379630570868", "6204607 403 17917159372371312385", "9849439 229 18412546535647148870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62195, 10, -2 }, { 3042, 10, -2 }, { 27, 10, -1 }, { 132, 10, -2 }, { 309, 10, -1 }, { 71, 10, -2 }, { -19, 10, -2 }, { 129, 10, -1 }, { -305, 10, -2 }, { -538, 10, -2 }, { 71, 10, -2 }, { -126, 10, -2 }, { 9, 10, -2 }, { 19, 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 { 1307208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 353, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 44, 32, 47, 60, 4, 42, 18, 38, 26, 77, 7, 80, 8, 81, 51, 36, 17, 50, 62, 56, 19, 28, 67, 30, 39, 83, 64, 72, 14, 43, 82, 85, 22, 24, 69, 46, 76, 54, 29, 41, 68, 61, 35, 31, 78, 34, 13, 79, 9, 33, 48, 2, 49, 66, 45, 37, 11, 84, 59, 71, 12, 58, 73, 75, 52, 21, 23, 15, 16, 70, 20, 63, 6, 53, 40, 27, 74, 55, 5, 65, 10, 3, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.5", "10 -0.85", "11 0.06", "12 0.5", "13 0.5", "14 0.3", "15 0.3", "18 0.57", "19 0.36", "2 -0.08", "20 0.36", "21 0.65", "22 -0.14", "23 -0.02", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.11", "32 0.56", "33 0.45", "4 -0.65", "5 -0.65", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.36", "7 -0.36", "8 -0.96", "9 -0.66" } }, { 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 { 9, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "5 2 23 29 30 31 rings", "5 6 7 26 28 32 rings", "6 10 11 16 17 19 20 rings", "6 22 24 25 26 27 28 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 32, 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 1 } } }