PC-Compounds ::= { { id { id cid 71298175 }, 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, 72 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 20, 21, 21, 24, 18, 26, 27, 29, 26, 32, 19, 58, 22, 59, 25, 62, 28, 63, 29, 64, 30, 65, 31, 66, 33, 67, 34, 68, 35, 69, 36, 23, 36, 55, 19, 22, 38, 21, 39, 23, 25, 40, 41, 24, 42, 29, 43, 33, 44, 27, 45, 28, 46, 34, 47, 30, 48, 49, 31, 50, 32, 51, 35, 52, 53, 54, 56, 57, 60, 61, 37, 70, 71, 72 }, order { 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, 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, single, single } }, stereo { tetrahedral { center 18, above 3, top 22, bottom 19, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 21, bottom 18, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 25, bottom 23, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 19, bottom 2, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 7, top 24, bottom 18, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 17, top 29, bottom 20, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 22, bottom 33, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 8, top 27, bottom 20, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 28, bottom 5, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 25, bottom 34, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 9, top 26, bottom 30, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 10, bottom 23, below 49, parity any, type tetrahedral }, tetrahedral { center 30, above 11, top 31, bottom 28, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 12, top 32, bottom 30, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 31, bottom 35, below 52, 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, 72 }, conformers { { x { { -21741, 10, -4 }, { -9592, 10, -4 }, { 26129, 10, -4 }, { -61954, 10, -4 }, { 44912, 10, -4 }, { 1508, 10, -4 }, { 15474, 10, -4 }, { -43143, 10, -4 }, { 38541, 10, -4 }, { -5358, 10, -3 }, { 67434, 10, -4 }, { 70572, 10, -4 }, { -8913, 10, -4 }, { -71619, 10, -4 }, { 55426, 10, -4 }, { -25745, 10, -4 }, { -36067, 10, -4 }, { 14803, 10, -4 }, { 2075, 10, -4 }, { -33312, 10, -4 }, { -10351, 10, -4 }, { 1468, 10, -3 }, { -4253, 10, -3 }, { 1691, 10, -4 }, { -40648, 10, -4 }, { 37449, 10, -4 }, { -53905, 10, -4 }, { 45943, 10, -4 }, { -55759, 10, -4 }, { 59044, 10, -4 }, { 66174, 10, -4 }, { 56543, 10, -4 }, { 579, 10, -4 }, { -62221, 10, -4 }, { 62809, 10, -4 }, { -28209, 10, -4 }, { -22497, 10, -4 }, { 15036, 10, -4 }, { 2196, 10, -4 }, { -30531, 10, -4 }, { -11005, 10, -4 }, { 23363, 10, -4 }, { -44696, 10, -4 }, { 1073, 10, -4 }, { -3443, 10, -3 }, { 34274, 10, -4 }, { -51856, 10, -4 }, { 47878, 10, -4 }, { -62632, 10, -4 }, { 57002, 10, -4 }, { 7512, 10, -3 }, { 53301, 10, -4 }, { -2753, 10, -4 }, { 10128, 10, -4 }, { -36878, 10, -4 }, { -67697, 10, -4 }, { -55918, 10, -4 }, { 1304, 10, -4 }, { 7076, 10, -4 }, { 6262, 10, -3 }, { 73115, 10, -4 }, { -50568, 10, -4 }, { 36668, 10, -4 }, { -61905, 10, -4 }, { 75712, 10, -4 }, { 62754, 10, -4 }, { -9431, 10, -4 }, { -76765, 10, -4 }, { 59611, 10, -4 }, { -15071, 10, -4 }, { -17703, 10, -4 }, { -30454, 10, -4 } }, y { { -4007, 10, -4 }, { 15871, 10, -4 }, { -5007, 10, -4 }, { -181, 10, -4 }, { 7604, 10, -4 }, { -18502, 10, -4 }, { 17307, 10, -4 }, { 1024, 10, -3 }, { -2808, 10, -3 }, { -12583, 10, -4 }, { -26771, 10, -4 }, { -223, 10, -3 }, { 43969, 10, -4 }, { 26291, 10, -4 }, { 32722, 10, -4 }, { -32172, 10, -4 }, { -26755, 10, -4 }, { 156, 10, -3 }, { -5532, 10, -4 }, { -2442, 10, -4 }, { 2311, 10, -4 }, { 16289, 10, -4 }, { -14565, 10, -4 }, { 22887, 10, -4 }, { 10458, 10, -4 }, { -4204, 10, -4 }, { 11478, 10, -4 }, { -16741, 10, -4 }, { -12374, 10, -4 }, { -15844, 10, -4 }, { -2595, 10, -4 }, { 9074, 10, -4 }, { 3741, 10, -3 }, { 23575, 10, -4 }, { 22562, 10, -4 }, { -34514, 10, -4 }, { -46509, 10, -4 }, { 88, 10, -3 }, { -7086, 10, -4 }, { -1979, 10, -4 }, { 209, 10, -3 }, { 21552, 10, -4 }, { -15709, 10, -4 }, { 22454, 10, -4 }, { 19234, 10, -4 }, { -3963, 10, -4 }, { 12144, 10, -4 }, { -18347, 10, -4 }, { -20573, 10, -4 }, { -16837, 10, -4 }, { -1752, 10, -4 }, { 9106, 10, -4 }, { 38198, 10, -4 }, { 42627, 10, -4 }, { -2935, 10, -3 }, { 21748, 10, -4 }, { 32449, 10, -4 }, { -17412, 10, -4 }, { 14173, 10, -4 }, { 24575, 10, -4 }, { 23108, 10, -4 }, { 4203, 10, -4 }, { -2689, 10, -3 }, { -15431, 10, -4 }, { -25901, 10, -4 }, { -1409, 10, -4 }, { 53199, 10, -4 }, { 34049, 10, -4 }, { 41209, 10, -4 }, { -43238, 10, -4 }, { -53136, 10, -4 }, { -52031, 10, -4 } }, z { { -6992, 10, -4 }, { -5531, 10, -4 }, { -6444, 10, -4 }, { 2702, 10, -4 }, { -696, 10, -4 }, { 505, 10, -4 }, { -19152, 10, -4 }, { -16736, 10, -4 }, { 453, 10, -3 }, { 21007, 10, -4 }, { 4189, 10, -4 }, { -8492, 10, -4 }, { 3566, 10, -4 }, { 11121, 10, -4 }, { 10763, 10, -4 }, { -1642, 10, -3 }, { 3731, 10, -4 }, { -817, 10, -4 }, { -5432, 10, -4 }, { 1187, 10, -4 }, { -1156, 10, -4 }, { -492, 10, -3 }, { -571, 10, -4 }, { -161, 10, -4 }, { -2662, 10, -4 }, { 2213, 10, -4 }, { 4994, 10, -4 }, { 9, 10, -4 }, { 6906, 10, -4 }, { 7829, 10, -4 }, { 51, 10, -2 }, { 7547, 10, -4 }, { -465, 10, -3 }, { 879, 10, -4 }, { 4214, 10, -4 }, { -4619, 10, -4 }, { 2459, 10, -4 }, { 10147, 10, -4 }, { -1628, 10, -3 }, { 11807, 10, -4 }, { 9806, 10, -4 }, { -845, 10, -4 }, { -11272, 10, -4 }, { 10796, 10, -4 }, { -668, 10, -4 }, { 12726, 10, -4 }, { 1576, 10, -3 }, { -10659, 10, -4 }, { 4523, 10, -4 }, { 18563, 10, -4 }, { 11361, 10, -4 }, { 1804, 10, -3 }, { -15049, 10, -4 }, { -3461, 10, -4 }, { 13522, 10, -4 }, { -8423, 10, -4 }, { -269, 10, -4 }, { 10165, 10, -4 }, { -22911, 10, -4 }, { -6546, 10, -4 }, { 786, 10, -3 }, { -18437, 10, -4 }, { 13997, 10, -4 }, { 25142, 10, -4 }, { 9215, 10, -4 }, { -1421, 10, -3 }, { 551, 10, -4 }, { 8312, 10, -4 }, { 8527, 10, -4 }, { 9789, 10, -4 }, { -4798, 10, -4 }, { 754, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FEC7F00000002" }, { 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 { 1043719, 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 { 152475, 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 { "10290309 65 18189890916347268503", "11524674 6 17632292367622857887", "12107183 9 18409736140802586129", "12422481 6 18341893008892981870", "13782708 43 12396297062563790720", "14394314 77 18410013200357750753", "14790565 3 18195808466558376889", "15021287 119 17312827086956067485", "15131766 46 15767486648712932184", "15183329 4 14779545699310781992", "15400415 2 18410571790560904082", "15461852 350 17418087729240770021", "15911013 46 18046341113640446323", "15927050 60 17691128554086797972", "16110190 28 18411136952427322503", "17492 89 17976822317947508955", "18608769 82 18410288139074556336", "21033648 29 17989192747245815537", "21130935 74 18409168817923793210", "21792934 111 18338504249674189440", "23559900 14 18195798798802992217", "24771293 8 18195519527625338152", "335352 9 18409166602453475765", "3383291 50 18114186384575679571", "350125 39 18411415078221189588", "4073 2 18261956375008190858", "4144715 1 18265057001433791658", "463206 1 18261675990531439850", "5104073 3 18334855026077948850", "6009941 240 17676206845182818043", "6086070 43 16343413033157418512", "7226269 152 17917714582876931387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66255, 10, -2 }, { 1881, 10, -2 }, { 485, 10, -2 }, { 109, 10, -2 }, { 1066, 10, -2 }, { 76, 10, -2 }, { 8, 10, -2 }, { -114, 10, -2 }, { -56, 10, -1 }, { -215, 10, -2 }, { -18, 10, -2 }, { -65, 10, -2 }, { -2, 10, -2 }, { -22, 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 { 1365818, 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 { 3698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 22, 26, 16, 15, 6, 23, 14, 17, 12, 25, 28, 3, 24, 21, 10, 18, 4, 9, 27, 19, 20, 13, 8, 5, 7, 1, 11 } } } } }, 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 { "48", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.57", "17 -0.73", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.3", "24 0.28", "25 0.28", "26 0.56", "27 0.28", "28 0.28", "29 0.56", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.28", "35 0.28", "36 0.57", "37 0.06", "4 -0.56", "5 -0.56", "55 0.37", "58 0.4", "59 0.4", "6 -0.68", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "67 0.4", "68 0.4", "69 0.4", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 126, 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 18 19 21 22 24 rings", "6 4 20 23 25 27 29 rings", "6 5 26 28 30 31 32 rings" } } }, count { heavy-atom 37, atom-chiral 15, atom-chiral-def 14, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }