PC-Compounds ::= { { id { id cid 72678430 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 31, 21, 24, 63, 30, 36, 9, 14, 23, 15, 16, 21, 13, 22, 26, 9, 10, 11, 12, 37, 38, 15, 39, 40, 16, 41, 42, 13, 18, 14, 24, 43, 44, 45, 46, 47, 19, 20, 21, 48, 22, 25, 20, 49, 50, 51, 52, 27, 28, 53, 54, 55, 56, 29, 57, 58, 59, 60, 30, 61, 31, 32, 30, 62, 33, 34, 64, 35, 65, 35, 66, 67, 68, 69, 70 }, order { 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, double, 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, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 24, below 43, parity any, 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 }, conformers { { x { { -33767, 10, -4 }, { 5546, 10, -3 }, { -3433, 10, -3 }, { 14393, 10, -4 }, { -16022, 10, -4 }, { 333, 10, -2 }, { -13807, 10, -4 }, { 8952, 10, -4 }, { -1943, 10, -4 }, { 20798, 10, -4 }, { 14559, 10, -4 }, { 2602, 10, -4 }, { -10931, 10, -4 }, { -21089, 10, -4 }, { 28618, 10, -4 }, { 22858, 10, -4 }, { 51042, 10, -4 }, { 8144, 10, -4 }, { 54255, 10, -4 }, { 65209, 10, -4 }, { 46831, 10, -4 }, { -2354, 10, -4 }, { -18627, 10, -4 }, { -24938, 10, -4 }, { 21014, 10, -4 }, { -26939, 10, -4 }, { -592, 10, -4 }, { -33265, 10, -4 }, { 22924, 10, -4 }, { 12265, 10, -4 }, { -40123, 10, -4 }, { -39967, 10, -4 }, { -53684, 10, -4 }, { -53529, 10, -4 }, { -60388, 10, -4 }, { 3074, 10, -4 }, { -1934, 10, -4 }, { 941, 10, -4 }, { 27824, 10, -4 }, { 17192, 10, -4 }, { 6596, 10, -4 }, { 21069, 10, -4 }, { -30202, 10, -4 }, { 37066, 10, -4 }, { 22427, 10, -4 }, { 27116, 10, -4 }, { 16624, 10, -4 }, { 46518, 10, -4 }, { 53635, 10, -4 }, { 51541, 10, -4 }, { 69871, 10, -4 }, { 72081, 10, -4 }, { -14858, 10, -4 }, { -13405, 10, -4 }, { -29824, 10, -4 }, { -16339, 10, -4 }, { 29507, 10, -4 }, { -28311, 10, -4 }, { -27599, 10, -4 }, { -34721, 10, -4 }, { -9192, 10, -4 }, { 3288, 10, -3 }, { -36735, 10, -4 }, { -34748, 10, -4 }, { -59021, 10, -4 }, { -58746, 10, -4 }, { -70946, 10, -4 }, { 6577, 10, -4 }, { -4469, 10, -4 }, { -108, 10, -3 } }, y { { -574, 10, -3 }, { -24895, 10, -4 }, { 11954, 10, -4 }, { 60046, 10, -4 }, { -14131, 10, -4 }, { -22612, 10, -4 }, { 22832, 10, -4 }, { -6032, 10, -4 }, { -15826, 10, -4 }, { -5193, 10, -4 }, { -11285, 10, -4 }, { 7671, 10, -4 }, { 9752, 10, -4 }, { -393, 10, -4 }, { -18277, 10, -4 }, { -24079, 10, -4 }, { -29961, 10, -4 }, { 20226, 10, -4 }, { -19474, 10, -4 }, { -27765, 10, -4 }, { -25606, 10, -4 }, { 2948, 10, -3 }, { -18793, 10, -4 }, { 1451, 10, -4 }, { 24728, 10, -4 }, { 28931, 10, -4 }, { 4289, 10, -3 }, { -21467, 10, -4 }, { 38109, 10, -4 }, { 47049, 10, -4 }, { -1468, 10, -3 }, { -30751, 10, -4 }, { -17175, 10, -4 }, { -33247, 10, -4 }, { -26459, 10, -4 }, { 6872, 10, -3 }, { -14623, 10, -4 }, { -26296, 10, -4 }, { 264, 10, -3 }, { -2258, 10, -4 }, { -12906, 10, -4 }, { -3637, 10, -4 }, { 1076, 10, -4 }, { -16917, 10, -4 }, { -26312, 10, -4 }, { -26543, 10, -4 }, { -32594, 10, -4 }, { -39185, 10, -4 }, { -9059, 10, -4 }, { -21388, 10, -4 }, { -3525, 10, -3 }, { -2278, 10, -3 }, { -11705, 10, -4 }, { -28274, 10, -4 }, { -7548, 10, -4 }, { 3818, 10, -4 }, { 17962, 10, -4 }, { 34176, 10, -4 }, { 36004, 10, -4 }, { 2146, 10, -3 }, { 49457, 10, -4 }, { 4147, 10, -3 }, { 13009, 10, -4 }, { -36158, 10, -4 }, { -11888, 10, -4 }, { -40483, 10, -4 }, { -28403, 10, -4 }, { 78631, 10, -4 }, { 65612, 10, -4 }, { 69801, 10, -4 } }, z { { 24493, 10, -4 }, { -12095, 10, -4 }, { -26868, 10, -4 }, { 9725, 10, -4 }, { -9157, 10, -4 }, { -5288, 10, -4 }, { -4638, 10, -4 }, { -7324, 10, -4 }, { -13381, 10, -4 }, { -17402, 10, -4 }, { 6203, 10, -4 }, { -5381, 10, -4 }, { -7261, 10, -4 }, { -11382, 10, -4 }, { -18443, 10, -4 }, { 4892, 10, -4 }, { 10282, 10, -4 }, { -1204, 10, -4 }, { 20378, 10, -4 }, { 1437, 10, -3 }, { -3383, 10, -4 }, { -925, 10, -4 }, { 4421, 10, -4 }, { -26109, 10, -4 }, { 2483, 10, -4 }, { -4581, 10, -4 }, { 2693, 10, -4 }, { 6719, 10, -4 }, { 6127, 10, -4 }, { 6203, 10, -4 }, { 1679, 10, -3 }, { -1248, 10, -4 }, { 18896, 10, -4 }, { 858, 10, -4 }, { 1093, 10, -3 }, { 9609, 10, -4 }, { -24307, 10, -4 }, { -11933, 10, -4 }, { -14337, 10, -4 }, { -27344, 10, -4 }, { 13514, 10, -4 }, { 10639, 10, -4 }, { -5499, 10, -4 }, { -25274, 10, -4 }, { -22578, 10, -4 }, { 14643, 10, -4 }, { 1977, 10, -4 }, { 13788, 10, -4 }, { 17461, 10, -4 }, { 30687, 10, -4 }, { 20667, 10, -4 }, { 7646, 10, -4 }, { 11874, 10, -4 }, { 6285, 10, -4 }, { -30012, 10, -4 }, { -32473, 10, -4 }, { 2579, 10, -4 }, { -14065, 10, -4 }, { 3731, 10, -4 }, { -3041, 10, -4 }, { 2559, 10, -4 }, { 8918, 10, -4 }, { -3623, 10, -3 }, { -9099, 10, -4 }, { 26737, 10, -4 }, { -5337, 10, -4 }, { 12571, 10, -4 }, { 1268, 10, -3 }, { 16918, 10, -4 }, { -468, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454FC1E00000001" }, { 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 { 1063345, 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 { 55994, 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 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64 10159117520214285410", "469060 322 18268446650049327698", "5171179 24 18336258042197625575", "6086070 43 18412269441415429519", "6376802 137 18187928344279717746", "6697151 62 18339066182010336495", "79837 15 17544765529697436938", "9896288 288 17978508638135488706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70104, 10, -2 }, { 1127, 10, -2 }, { 803, 10, -2 }, { 2, 10, 0 }, { 57, 10, -2 }, { 1678, 10, -2 }, { -41, 10, -2 }, { -1954, 10, -2 }, { 554, 10, -2 }, { 536, 10, -2 }, { 347, 10, -2 }, { -78, 10, -2 }, { -71, 10, -2 }, { 148, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1530599, 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 { 384, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 69, 43, 24, 86, 75, 35, 70, 84, 9, 74, 30, 63, 39, 77, 76, 27, 82, 47, 83, 58, 78, 48, 55, 11, 29, 34, 3, 31, 59, 42, 7, 26, 16, 60, 65, 33, 85, 8, 46, 18, 57, 62, 79, 51, 56, 21, 10, 81, 14, 80, 53, 19, 32, 66, 50, 54, 15, 41, 6, 44, 68, 72, 37, 2, 28, 52, 17, 45, 49, 13, 12, 5, 20, 25, 71, 36, 38, 23, 67, 73, 61, 22, 64, 4, 40, 87 } } } } }, 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 { "46", "1 -0.19", "12 -0.18", "13 -0.33", "14 0.45", "15 0.3", "16 0.3", "17 -0.1", "19 -0.2", "2 -0.57", "20 -0.2", "21 0.63", "22 -0.15", "23 0.41", "24 0.28", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.68", "30 0.08", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "48 0.1", "49 0.1", "5 -0.81", "50 0.1", "51 0.1", "52 0.1", "57 0.15", "6 -0.66", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.05", "8 0.18", "9 0.27" } }, { 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 { 82, 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "5 7 12 13 18 22 rings", "6 18 22 25 27 29 30 rings", "6 28 31 32 33 34 35 rings", "6 5 8 9 12 13 14 rings", "6 6 8 10 11 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }