PC-Compound ::= { id { id cid 54661397 }, 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 }, element { 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 53, 16, 22, 7, 8, 12, 11, 13, 22, 16, 25, 51, 9, 11, 31, 10, 13, 32, 10, 15, 33, 16, 34, 35, 36, 14, 37, 38, 21, 17, 18, 39, 40, 41, 19, 42, 43, 20, 44, 45, 20, 46, 49, 47, 48, 24, 50, 23, 24, 26, 52, 27, 54, 55, 28, 56, 29, 57, 58, 30, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, 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, double, single, single, single, single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 13, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 15, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 16, bottom 9, below 34, parity counterclockwise, type tetrahedral }, planar { left 26, ltop 23, lbottom 56, right 28, rtop 59, rbottom 30, parity opposite, type planar } }, 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 }, conformers { { x { { 20795, 10, -4 }, { -12622, 10, -4 }, { -2477, 10, -3 }, { 18893, 10, -4 }, { -8674, 10, -4 }, { -6008, 10, -4 }, { 12866, 10, -4 }, { 8811, 10, -4 }, { 917, 10, -3 }, { 7831, 10, -4 }, { 222, 10, -4 }, { 23063, 10, -4 }, { -4419, 10, -4 }, { 33005, 10, -4 }, { 20051, 10, -4 }, { -4666, 10, -4 }, { 38271, 10, -4 }, { 45822, 10, -4 }, { 50855, 10, -4 }, { 55783, 10, -4 }, { -11932, 10, -4 }, { -20859, 10, -4 }, { -29252, 10, -4 }, { -24559, 10, -4 }, { -17295, 10, -4 }, { -41971, 10, -4 }, { -15012, 10, -4 }, { -53546, 10, -4 }, { -3101, 10, -4 }, { -66752, 10, -4 }, { 1995, 10, -3 }, { 12689, 10, -4 }, { -88, 10, -4 }, { 16305, 10, -4 }, { 3082, 10, -4 }, { -5634, 10, -4 }, { 27979, 10, -4 }, { 14668, 10, -4 }, { 28396, 10, -4 }, { 17576, 10, -4 }, { 29854, 10, -4 }, { 30985, 10, -4 }, { 40907, 10, -4 }, { 49489, 10, -4 }, { 44517, 10, -4 }, { 48503, 10, -4 }, { 65937, 10, -4 }, { 55969, 10, -4 }, { 58435, 10, -4 }, { -8845, 10, -4 }, { 1305, 10, -4 }, { -30143, 10, -4 }, { 27706, 10, -4 }, { -18977, 10, -4 }, { -26183, 10, -4 }, { -41839, 10, -4 }, { -24014, 10, -4 }, { -13451, 10, -4 }, { -53713, 10, -4 }, { 6266, 10, -4 }, { -4269, 10, -4 }, { -2215, 10, -4 }, { -71414, 10, -4 }, { -73401, 10, -4 }, { -65843, 10, -4 } }, y { { -16127, 10, -4 }, { -26997, 10, -4 }, { 24013, 10, -4 }, { 3548, 10, -4 }, { 10972, 10, -4 }, { -27516, 10, -4 }, { 287, 10, -3 }, { -3127, 10, -4 }, { -1214, 10, -3 }, { -16382, 10, -4 }, { 11599, 10, -4 }, { 16712, 10, -4 }, { 4329, 10, -4 }, { 15711, 10, -4 }, { -20308, 10, -4 }, { -24219, 10, -4 }, { 29268, 10, -4 }, { 8361, 10, -4 }, { 25837, 10, -4 }, { 12436, 10, -4 }, { 4574, 10, -4 }, { 17939, 10, -4 }, { 17828, 10, -4 }, { 11426, 10, -4 }, { -34863, 10, -4 }, { 24603, 10, -4 }, { -4993, 10, -3 }, { 18399, 10, -4 }, { -54186, 10, -4 }, { 25369, 10, -4 }, { 5781, 10, -4 }, { -504, 10, -3 }, { -13254, 10, -4 }, { -22814, 10, -4 }, { 22139, 10, -4 }, { 903, 10, -3 }, { 21898, 10, -4 }, { 23114, 10, -4 }, { 10716, 10, -4 }, { -30972, 10, -4 }, { -18866, 10, -4 }, { 34739, 10, -4 }, { 35568, 10, -4 }, { 11656, 10, -4 }, { -25, 10, -2 }, { 24833, 10, -4 }, { 13171, 10, -4 }, { 4981, 10, -4 }, { 33676, 10, -4 }, { -446, 10, -4 }, { -24893, 10, -4 }, { 11106, 10, -4 }, { -21461, 10, -4 }, { -3136, 10, -3 }, { -324, 10, -2 }, { 35178, 10, -4 }, { -54944, 10, -4 }, { -53342, 10, -4 }, { 7747, 10, -4 }, { -50089, 10, -4 }, { -50862, 10, -4 }, { -65097, 10, -4 }, { 24273, 10, -4 }, { 20927, 10, -4 }, { 36059, 10, -4 } }, z { { -40601, 10, -4 }, { -11573, 10, -4 }, { -1905, 10, -3 }, { -5885, 10, -4 }, { -8468, 10, -4 }, { 10741, 10, -4 }, { -19254, 10, -4 }, { 2504, 10, -4 }, { -20114, 10, -4 }, { -5327, 10, -4 }, { -20167, 10, -4 }, { -1387, 10, -4 }, { 3031, 10, -4 }, { 10047, 10, -4 }, { -27107, 10, -4 }, { -2637, 10, -4 }, { 14644, 10, -4 }, { 6247, 10, -4 }, { 22549, 10, -4 }, { 17061, 10, -4 }, { 14138, 10, -4 }, { -9072, 10, -4 }, { 3438, 10, -4 }, { 1425, 10, -3 }, { 1598, 10, -3 }, { 3612, 10, -4 }, { 15781, 10, -4 }, { 61, 10, -2 }, { 24247, 10, -4 }, { 627, 10, -3 }, { -27085, 10, -4 }, { 12577, 10, -4 }, { -2588, 10, -3 }, { -2508, 10, -4 }, { -21304, 10, -4 }, { -29082, 10, -4 }, { -973, 10, -3 }, { 1566, 10, -4 }, { 18675, 10, -4 }, { -26902, 10, -4 }, { -22441, 10, -4 }, { 20708, 10, -4 }, { 6059, 10, -4 }, { -3554, 10, -4 }, { 5867, 10, -4 }, { 33208, 10, -4 }, { 13036, 10, -4 }, { 25095, 10, -4 }, { 21588, 10, -4 }, { 23242, 10, -4 }, { 17283, 10, -4 }, { 23563, 10, -4 }, { -44883, 10, -4 }, { 26219, 10, -4 }, { 10068, 10, -4 }, { 1116, 10, -4 }, { 19515, 10, -4 }, { 5479, 10, -4 }, { 8281, 10, -4 }, { 2034, 10, -3 }, { 34611, 10, -4 }, { 24269, 10, -4 }, { 16109, 10, -4 }, { -12, 10, -2 }, { 41, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342111500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 661108, 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 { 55825, 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 18192135208552423905", "11578080 2 17411389551005179904", "11607047 191 18342163437235289832", "12058002 1 18264768929340063198", "12293681 4 17975976785058258891", "12422481 6 17982191185458722363", "12597179 24 18343022189806418777", "12788726 201 17685503439202023272", "13135754 10 18191305090749126290", "13149001 5 17983890837372725710", "14020679 6 18339073775581217602", "14675020 138 18260834748725559793", "15219462 58 17612014998163632957", "15338160 23 18051405472919799360", "15775530 1 18056509272498189398", "15878777 1 9887054461183303822", "16114785 44 17556557057882502496", "17980427 26 18050835637959137997", "18681886 176 17461477721461907893", "20600515 1 17756706699593979135", "21033648 29 18262507105527005660", "21049683 118 17985796363974536161", "23419403 2 17628676086948269702", "244849 19 17915766264861635087", "24893989 43 14288473088735594937", "3380486 77 17396996020306452922", "376196 1 18059842948777735040", "4340502 62 18272093773395205105", "474 4 17704351048524829360", "484985 159 17462809316591258650", "497634 4 17461980353812676864", "58260988 114 17824805957915097242", "59444896 2 17838572822141396631", "59755656 520 18410844469608006208", "6669772 16 18338230449703679978", "70251023 43 17342393882366344549", "9981440 41 17632002148403260104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58483, 10, -2 }, { 925, 10, -2 }, { 576, 10, -2 }, { 288, 10, -2 }, { 207, 10, -2 }, { 993, 10, -2 }, { -222, 10, -2 }, { -1384, 10, -2 }, { 615, 10, -2 }, { 37, 10, -1 }, { 429, 10, -2 }, { -241, 10, -2 }, { 192, 10, -2 }, { 325, 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 { 1234153, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3285, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 9, 3, 5, 8, 4, 7, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.68", "10 0.06", "11 0.3", "12 0.27", "13 -0.03", "15 0.28", "16 0.57", "2 -0.57", "21 -0.15", "22 0.62", "23 0.01", "24 -0.15", "25 0.3", "26 -0.15", "28 -0.29", "3 -0.57", "30 0.14", "4 -0.81", "5 -0.47", "50 0.15", "51 0.37", "52 0.15", "53 0.4", "56 0.15", "59 0.15", "6 -0.73", "7 0.27", "8 0.41" } }, { 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 { 98, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "1 4 cation", "1 6 donor", "5 14 17 18 19 20 rings", "6 5 13 21 22 23 24 rings", "8 4 5 7 8 9 10 11 13 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }