PC-Compounds ::= { { id { id cid 60193978 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 22, 24, 63, 27, 30, 34, 9, 13, 22, 16, 17, 27, 14, 23, 26, 9, 10, 11, 12, 35, 36, 14, 18, 16, 37, 38, 17, 39, 40, 14, 24, 41, 19, 20, 21, 42, 43, 44, 45, 46, 23, 25, 20, 47, 48, 49, 50, 22, 51, 52, 28, 53, 54, 29, 55, 56, 57, 58, 31, 30, 59, 30, 60, 32, 61, 62, 33, 64, 65, 66, 67, 68, 69, 70, 71 }, order { double, single, single, double, 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, double, 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, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 24, below 41, 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 }, conformers { { x { { -10828, 10, -4 }, { 23613, 10, -4 }, { -50095, 10, -4 }, { 36992, 10, -4 }, { 5361, 10, -4 }, { -34257, 10, -4 }, { 30637, 10, -4 }, { -539, 10, -3 }, { -4143, 10, -4 }, { 8643, 10, -4 }, { -12407, 10, -4 }, { -13898, 10, -4 }, { 1949, 10, -3 }, { 1947, 10, -3 }, { 487, 10, -3 }, { -27162, 10, -4 }, { -28711, 10, -4 }, { 1352, 10, -3 }, { -1416, 10, -4 }, { 11543, 10, -4 }, { 10928, 10, -4 }, { 802, 10, -4 }, { 27311, 10, -4 }, { 26817, 10, -4 }, { 7658, 10, -4 }, { 43959, 10, -4 }, { -4561, 10, -3 }, { 35461, 10, -4 }, { 15679, 10, -4 }, { 2939, 10, -3 }, { -5262, 10, -3 }, { -64727, 10, -4 }, { -71863, 10, -4 }, { 5098, 10, -3 }, { -594, 10, -4 }, { -13896, 10, -4 }, { -7191, 10, -4 }, { -11942, 10, -4 }, { -13224, 10, -4 }, { -9852, 10, -4 }, { 24437, 10, -4 }, { 539, 10, -4 }, { -28368, 10, -4 }, { -31674, 10, -4 }, { -34053, 10, -4 }, { -30192, 10, -4 }, { -1153, 10, -4 }, { -1034, 10, -3 }, { 11328, 10, -4 }, { 20514, 10, -4 }, { 14866, 10, -4 }, { 19174, 10, -4 }, { 37663, 10, -4 }, { 23979, 10, -4 }, { -3035, 10, -4 }, { 49339, 10, -4 }, { 43473, 10, -4 }, { 49095, 10, -4 }, { 46064, 10, -4 }, { 11053, 10, -4 }, { -55787, 10, -4 }, { -4563, 10, -3 }, { 28383, 10, -4 }, { -61722, 10, -4 }, { -71872, 10, -4 }, { -65175, 10, -4 }, { -80507, 10, -4 }, { -75417, 10, -4 }, { 55703, 10, -4 }, { 53018, 10, -4 }, { 55471, 10, -4 } }, y { { 39023, 10, -4 }, { 12105, 10, -4 }, { -21416, 10, -4 }, { -50271, 10, -4 }, { 22867, 10, -4 }, { -5826, 10, -4 }, { -3508, 10, -4 }, { -155, 10, -4 }, { 14094, 10, -4 }, { -5037, 10, -4 }, { -9481, 10, -4 }, { 488, 10, -4 }, { 18304, 10, -4 }, { 3581, 10, -4 }, { 56176, 10, -4 }, { -6038, 10, -4 }, { 3376, 10, -4 }, { -17893, 10, -4 }, { 56649, 10, -4 }, { 63779, 10, -4 }, { 43466, 10, -4 }, { 35011, 10, -4 }, { -16614, 10, -4 }, { 21844, 10, -4 }, { -3051, 10, -3 }, { 196, 10, -3 }, { -13737, 10, -4 }, { -27276, 10, -4 }, { -41261, 10, -4 }, { -39657, 10, -4 }, { -12644, 10, -4 }, { -21808, 10, -4 }, { -21608, 10, -4 }, { -47985, 10, -4 }, { 13316, 10, -4 }, { 18987, 10, -4 }, { -9203, 10, -4 }, { -19883, 10, -4 }, { -9139, 10, -4 }, { 7988, 10, -4 }, { 23397, 10, -4 }, { 62111, 10, -4 }, { 3808, 10, -4 }, { -13332, 10, -4 }, { 2802, 10, -4 }, { 13551, 10, -4 }, { 47769, 10, -4 }, { 62669, 10, -4 }, { 74599, 10, -4 }, { 59672, 10, -4 }, { 37723, 10, -4 }, { 45838, 10, -4 }, { 21689, 10, -4 }, { 31753, 10, -4 }, { -32051, 10, -4 }, { 54, 10, -3 }, { 12545, 10, -4 }, { -32, 10, -2 }, { -25502, 10, -4 }, { -50931, 10, -4 }, { -2274, 10, -4 }, { -15523, 10, -4 }, { 14489, 10, -4 }, { -32142, 10, -4 }, { -18925, 10, -4 }, { -24884, 10, -4 }, { -28318, 10, -4 }, { -11532, 10, -4 }, { -45177, 10, -4 }, { -40761, 10, -4 }, { -57481, 10, -4 } }, z { { -2607, 10, -4 }, { -29119, 10, -4 }, { -13824, 10, -4 }, { 12048, 10, -4 }, { -6894, 10, -4 }, { -7032, 10, -4 }, { -505, 10, -4 }, { -7535, 10, -4 }, { -14025, 10, -4 }, { -4153, 10, -4 }, { -17783, 10, -4 }, { 5451, 10, -4 }, { -644, 10, -3 }, { -3901, 10, -4 }, { 10406, 10, -4 }, { -19824, 10, -4 }, { 2948, 10, -4 }, { -29, 10, -4 }, { 24024, 10, -4 }, { 21488, 10, -4 }, { 5644, 10, -4 }, { -1674, 10, -4 }, { 1977, 10, -4 }, { -19378, 10, -4 }, { 2419, 10, -4 }, { 1096, 10, -4 }, { -5272, 10, -4 }, { 5977, 10, -4 }, { 6434, 10, -4 }, { 8139, 10, -4 }, { 8033, 10, -4 }, { 8425, 10, -4 }, { 2187, 10, -3 }, { 13618, 10, -4 }, { -24367, 10, -4 }, { -14682, 10, -4 }, { -27434, 10, -4 }, { -14422, 10, -4 }, { 10699, 10, -4 }, { 12364, 10, -4 }, { 1846, 10, -4 }, { 2438, 10, -4 }, { -2447, 10, -3 }, { -2663, 10, -3 }, { 12448, 10, -4 }, { -821, 10, -4 }, { 30218, 10, -4 }, { 25231, 10, -4 }, { 2103, 10, -3 }, { 25955, 10, -4 }, { 14105, 10, -4 }, { -1162, 10, -4 }, { -17949, 10, -4 }, { -23073, 10, -4 }, { 1347, 10, -4 }, { -8309, 10, -4 }, { 3684, 10, -4 }, { 9243, 10, -4 }, { 7206, 10, -4 }, { 8255, 10, -4 }, { 9596, 10, -4 }, { 15964, 10, -4 }, { -37249, 10, -4 }, { 6285, 10, -4 }, { 613, 10, -4 }, { 29893, 10, -4 }, { 21686, 10, -4 }, { 24252, 10, -4 }, { 4142, 10, -4 }, { 21596, 10, -4 }, { 16712, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CBA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 913103, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55997, 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 17618771471393374497", "10165383 225 17681568243794253468", "10258939 38 16588574396783885596", "10794284 68 17764350208324902260", "10985338 8 16879902187206164045", "1100329 8 18121775290822787278", "11115154 58 17549493546278612293", "11399510 152 18046088188291710403", "11578080 2 17339235024024468026", "12107183 9 18120381956751664995", "12293681 160 18194705858739683788", "13008946 335 17621040193484207873", "13140716 1 17977655743022543790", "13540713 5 17828217502162903630", "13583140 156 18410004477700945367", "13911987 19 18042423476806451430", "13955234 65 18266461099805956787", "14400156 188 18336558216819099259", "14705955 166 16828343574444536291", "14910700 183 18122609807337032672", "15878777 1 15475306959246995565", "16096371 109 18124306366938022945", "17980427 26 17982999344085855597", "19319366 153 18191032411301079254", "21033648 29 14333408961354127207", "21120745 212 18195532485050215700", "23845131 108 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source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1412528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3666, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 36, 21, 7, 24, 13, 4, 20, 23, 27, 32, 28, 19, 6, 31, 17, 22, 30, 26, 37, 8, 25, 3, 34, 11, 33, 10, 5, 15, 29, 12, 9, 18, 35, 2, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.57", "10 -0.18", "13 0.48", "14 -0.33", "15 -0.19", "16 0.3", "17 0.3", "19 -0.2", "2 -0.68", "20 -0.2", "21 0.16", "22 0.57", "23 -0.15", "24 0.28", "25 -0.15", "26 0.26", "27 0.57", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.06", "34 0.28", "4 -0.36", "42 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.1", "55 0.15", "59 0.15", "6 -0.66", "60 0.15", "63 0.4", "7 0.05", "8 0.18", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 33 hydrophobe", "1 4 acceptor", "1 7 cation", "5 7 10 14 18 23 rings", "6 18 23 25 28 29 30 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 16 17 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }