PC-Compounds ::= { { id { id cid 60193940 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 4, 5, 8, 29, 18, 21, 60, 31, 32, 11, 12, 18, 13, 16, 15, 20, 27, 11, 12, 13, 14, 33, 34, 35, 36, 37, 38, 15, 17, 16, 21, 39, 20, 26, 19, 22, 23, 40, 28, 41, 42, 24, 43, 44, 25, 45, 46, 25, 47, 48, 49, 50, 30, 51, 52, 53, 54, 31, 55, 56, 57, 58, 31, 59, 61, 62, 63 }, order { double, double, 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, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 15, bottom 21, below 39, 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 }, conformers { { x { { -26301, 10, -4 }, { 3907, 10, -3 }, { -46703, 10, -4 }, { -27048, 10, -4 }, { -37846, 10, -4 }, { -7324, 10, -4 }, { 21626, 10, -4 }, { -19648, 10, -4 }, { -27093, 10, -4 }, { 1441, 10, -4 }, { 14468, 10, -4 }, { 10099, 10, -4 }, { -6588, 10, -4 }, { -7815, 10, -4 }, { -2146, 10, -3 }, { -29193, 10, -4 }, { -4851, 10, -4 }, { 3474, 10, -3 }, { 43739, 10, -4 }, { -17223, 10, -4 }, { -36297, 10, -4 }, { 5554, 10, -3 }, { 49771, 10, -4 }, { 6705, 10, -3 }, { 64893, 10, -4 }, { 6871, 10, -4 }, { -41287, 10, -4 }, { -18379, 10, -4 }, { -13139, 10, -4 }, { 5844, 10, -4 }, { -6602, 10, -4 }, { -20357, 10, -4 }, { 17109, 10, -4 }, { 15574, 10, -4 }, { 8568, 10, -4 }, { 10502, 10, -4 }, { -472, 10, -4 }, { -8647, 10, -4 }, { -3642, 10, -3 }, { 38246, 10, -4 }, { -29592, 10, -4 }, { -40889, 10, -4 }, { 53733, 10, -4 }, { 58059, 10, -4 }, { 46403, 10, -4 }, { 46934, 10, -4 }, { 66332, 10, -4 }, { 76803, 10, -4 }, { 68378, 10, -4 }, { 70228, 10, -4 }, { 16712, 10, -4 }, { -44501, 10, -4 }, { -46936, 10, -4 }, { -4299, 10, -3 }, { -28296, 10, -4 }, { -17019, 10, -4 }, { -4709, 10, -4 }, { -10226, 10, -4 }, { 14927, 10, -4 }, { -51088, 10, -4 }, { -19057, 10, -4 }, { -25872, 10, -4 }, { -25928, 10, -4 } }, y { { 38283, 10, -4 }, { 6579, 10, -4 }, { 23001, 10, -4 }, { 45215, 10, -4 }, { 37094, 10, -4 }, { -58409, 10, -4 }, { 8194, 10, -4 }, { 22765, 10, -4 }, { -13738, 10, -4 }, { 956, 10, -3 }, { 8199, 10, -4 }, { 11015, 10, -4 }, { 22179, 10, -4 }, { -2971, 10, -4 }, { -1287, 10, -4 }, { 11483, 10, -4 }, { -16813, 10, -4 }, { 6222, 10, -4 }, { 3451, 10, -4 }, { -23375, 10, -4 }, { 13609, 10, -4 }, { -5298, 10, -4 }, { 16514, 10, -4 }, { 4464, 10, -4 }, { 14578, 10, -4 }, { -24645, 10, -4 }, { -16538, 10, -4 }, { -37313, 10, -4 }, { 45566, 10, -4 }, { -3859, 10, -3 }, { -44811, 10, -4 }, { -64187, 10, -4 }, { 16786, 10, -4 }, { -955, 10, -4 }, { 3569, 10, -4 }, { 20997, 10, -4 }, { 31023, 10, -4 }, { 22168, 10, -4 }, { 1127, 10, -3 }, { -1791, 10, -4 }, { 1736, 10, -3 }, { 4406, 10, -4 }, { -11376, 10, -4 }, { -12191, 10, -4 }, { 18639, 10, -4 }, { 25115, 10, -4 }, { 9335, 10, -4 }, { -438, 10, -4 }, { 10472, 10, -4 }, { 23957, 10, -4 }, { -20068, 10, -4 }, { -20297, 10, -4 }, { -7589, 10, -4 }, { -2406, 10, -3 }, { -41642, 10, -4 }, { 54786, 10, -4 }, { 4809, 10, -3 }, { 38749, 10, -4 }, { -4456, 10, -3 }, { 2424, 10, -3 }, { -75049, 10, -4 }, { -61243, 10, -4 }, { -62064, 10, -4 } }, z { { -4767, 10, -4 }, { -17904, 10, -4 }, { 12281, 10, -4 }, { 7926, 10, -4 }, { -13428, 10, -4 }, { -1611, 10, -4 }, { -3056, 10, -4 }, { -223, 10, -3 }, { 196, 10, -4 }, { 1369, 10, -4 }, { 9547, 10, -4 }, { -11387, 10, -4 }, { 5145, 10, -4 }, { 1067, 10, -4 }, { 756, 10, -4 }, { 859, 10, -4 }, { 409, 10, -4 }, { -6397, 10, -4 }, { 5259, 10, -4 }, { -31, 10, -4 }, { 14202, 10, -4 }, { 1002, 10, -4 }, { 10542, 10, -4 }, { -967, 10, -4 }, { 10145, 10, -4 }, { 14, 10, -4 }, { -55, 10, -3 }, { -683, 10, -4 }, { -14191, 10, -4 }, { -644, 10, -4 }, { -964, 10, -4 }, { -1911, 10, -4 }, { 15807, 10, -4 }, { 15408, 10, -4 }, { -19253, 10, -4 }, { -15852, 10, -4 }, { 3267, 10, -4 }, { 1592, 10, -3 }, { -7396, 10, -4 }, { 13142, 10, -4 }, { 21995, 10, -4 }, { 17937, 10, -4 }, { -7919, 10, -4 }, { 9164, 10, -4 }, { 20746, 10, -4 }, { 4356, 10, -4 }, { -10759, 10, -4 }, { -282, 10, -4 }, { 19698, 10, -4 }, { 8354, 10, -4 }, { 203, 10, -4 }, { 9197, 10, -4 }, { -3168, 10, -4 }, { -83, 10, -2 }, { -936, 10, -4 }, { -18607, 10, -4 }, { -7769, 10, -4 }, { -22204, 10, -4 }, { -917, 10, -4 }, { 20871, 10, -4 }, { -2398, 10, -4 }, { -10906, 10, -4 }, { 7278, 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 "03967C9400000001" }, { 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 { 856125, 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 { 611, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18270968929913531593", "10319926 262 18270945935333115208", "10411042 1 17762616591968641290", "10930396 42 17907825699787949768", "10940486 97 18261683661928483108", "1100329 8 17978797036752129851", "11014199 57 17977664535094859786", "11049842 53 18046653143388080182", "11136131 41 18117557328359798363", "11720765 8 16406160135131951159", "12107183 9 17620213348182928531", "12422481 6 17606117278195622500", "12788726 201 18261098725414663042", "13009979 54 17898858117337738302", "13140716 1 17837211845984604027", "13540713 4 17538578608619378017", "13757389 114 18337688502356276548", "138480 1 17114099963460759690", 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Scientific Software", release "2019.06.18" }, value fval { 3483, 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, 9, 10, 19, 16, 3, 18, 12, 13, 2, 11, 20, 15, 5, 7, 14, 4, 8, 17, 6 } } } } }, 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 { "31", "1 1.33", "10 0.16", "11 0.22", "12 0.22", "13 0.36", "14 -0.16", "15 -0.33", "16 0.54", "18 0.57", "19 0.06", "2 -0.57", "20 -0.15", "21 0.28", "26 -0.15", "27 0.26", "28 -0.15", "29 0.11", "3 -0.68", "30 -0.15", "31 0.08", "32 0.28", "4 -0.65", "5 -0.65", "51 0.15", "55 0.15", "59 0.15", "6 -0.36", "60 0.4", "7 -0.51", "8 -0.85", "9 0.05" } }, { 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 { 72, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "4 7 10 11 12 rings", "5 19 22 23 24 25 rings", "5 9 14 15 17 20 rings", "6 17 20 26 28 30 31 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 32, 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 } } }