PC-Compounds ::= { { id { id cid 50919373 }, 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 }, element { cl, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 35, 16, 54, 16, 19, 26, 36, 33, 37, 13, 19, 48, 18, 20, 21, 17, 18, 24, 29, 12, 13, 38, 39, 14, 15, 40, 16, 41, 42, 43, 44, 45, 46, 47, 19, 21, 22, 23, 25, 49, 26, 27, 24, 28, 31, 29, 50, 30, 32, 51, 34, 52, 53, 33, 55, 35, 56, 33, 57, 35, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 11, bottom 16, 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 }, conformers { { x { { 50464, 10, -4 }, { -55309, 10, -4 }, { -73289, 10, -4 }, { -29212, 10, -4 }, { 20611, 10, -4 }, { 29245, 10, -4 }, { -38139, 10, -4 }, { 7526, 10, -4 }, { -11611, 10, -4 }, { 48493, 10, -4 }, { -56382, 10, -4 }, { -52878, 10, -4 }, { -51957, 10, -4 }, { -59385, 10, -4 }, { -57126, 10, -4 }, { -61331, 10, -4 }, { -14048, 10, -4 }, { 1475, 10, -4 }, { -27762, 10, -4 }, { 21196, 10, -4 }, { -2328, 10, -4 }, { 8736, 10, -4 }, { 27929, 10, -4 }, { 41765, 10, -4 }, { 28101, 10, -4 }, { 18048, 10, -4 }, { 632, 10, -3 }, { 21224, 10, -4 }, { 41622, 10, -4 }, { 24941, 10, -4 }, { 4845, 10, -3 }, { 13211, 10, -4 }, { 22522, 10, -4 }, { 28155, 10, -4 }, { 41785, 10, -4 }, { 12661, 10, -4 }, { 26277, 10, -4 }, { -672, 10, -2 }, { -5168, 10, -3 }, { -42001, 10, -4 }, { -52821, 10, -4 }, { -70073, 10, -4 }, { -58373, 10, -4 }, { -54507, 10, -4 }, { -67986, 10, -4 }, { -52452, 10, -4 }, { -54122, 10, -4 }, { -35942, 10, -4 }, { -333, 10, -4 }, { 2326, 10, -3 }, { -892, 10, -4 }, { 10677, 10, -4 }, { 47532, 10, -4 }, { -6165, 10, -3 }, { 3221, 10, -3 }, { 59139, 10, -4 }, { 10851, 10, -4 }, { 22825, 10, -4 }, { 15856, 10, -4 }, { 2067, 10, -4 }, { 14118, 10, -4 }, { 28971, 10, -4 }, { 15848, 10, -4 }, { 32516, 10, -4 } }, y { { 49939, 10, -4 }, { -15015, 10, -4 }, { -1316, 10, -4 }, { 24198, 10, -4 }, { -6525, 10, -4 }, { -52969, 10, -4 }, { 426, 10, -3 }, { 4586, 10, -4 }, { -5558, 10, -4 }, { 10505, 10, -4 }, { 15425, 10, -4 }, { 875, 10, -3 }, { 828, 10, -3 }, { -5121, 10, -4 }, { 16889, 10, -4 }, { -2987, 10, -4 }, { 7132, 10, -4 }, { -6771, 10, -4 }, { 12689, 10, -4 }, { 6836, 10, -4 }, { 13619, 10, -4 }, { -18629, 10, -4 }, { 17123, 10, -4 }, { 18618, 10, -4 }, { -1539, 10, -4 }, { -18144, 10, -4 }, { -30653, 10, -4 }, { 25776, 10, -4 }, { 701, 10, -4 }, { -29683, 10, -4 }, { 28838, 10, -4 }, { -42193, 10, -4 }, { -41707, 10, -4 }, { 35913, 10, -4 }, { 37441, 10, -4 }, { -3792, 10, -4 }, { -64917, 10, -4 }, { 17274, 10, -4 }, { 25358, 10, -4 }, { 7462, 10, -4 }, { 15511, 10, -4 }, { -4695, 10, -4 }, { -9398, 10, -4 }, { -12153, 10, -4 }, { 18288, 10, -4 }, { 2679, 10, -3 }, { 11928, 10, -4 }, { -5068, 10, -4 }, { 23481, 10, -4 }, { -9505, 10, -4 }, { -31198, 10, -4 }, { 24812, 10, -4 }, { -5501, 10, -4 }, { -21947, 10, -4 }, { -29319, 10, -4 }, { 30125, 10, -4 }, { -51188, 10, -4 }, { 42465, 10, -4 }, { 5803, 10, -4 }, { -3085, 10, -4 }, { -11542, 10, -4 }, { -64005, 10, -4 }, { -67967, 10, -4 }, { -72869, 10, -4 } }, z { { -16917, 10, -4 }, { 12753, 10, -4 }, { 13315, 10, -4 }, { 14447, 10, -4 }, { -16311, 10, -4 }, { -10373, 10, -4 }, { 665, 10, -3 }, { 9372, 10, -4 }, { 4469, 10, -4 }, { 14951, 10, -4 }, { -5738, 10, -4 }, { -19231, 10, -4 }, { 7121, 10, -4 }, { -19841, 10, -4 }, { -31432, 10, -4 }, { 11166, 10, -4 }, { 9095, 10, -4 }, { 4758, 10, -4 }, { 10412, 10, -4 }, { 10999, 10, -4 }, { 12201, 10, -4 }, { 731, 10, -4 }, { 4271, 10, -4 }, { 6573, 10, -4 }, { 1964, 10, -3 }, { -9645, 10, -4 }, { 7376, 10, -4 }, { -4539, 10, -4 }, { 21253, 10, -4 }, { -13374, 10, -4 }, { -115, 10, -4 }, { 3645, 10, -4 }, { -6732, 10, -4 }, { -1109, 10, -3 }, { -8875, 10, -4 }, { -27825, 10, -4 }, { -3159, 10, -4 }, { -536, 10, -3 }, { -5791, 10, -4 }, { -19851, 10, -4 }, { 1535, 10, -3 }, { -175, 10, -2 }, { -29882, 10, -4 }, { -13055, 10, -4 }, { -31667, 10, -4 }, { -3126, 10, -3 }, { -40721, 10, -4 }, { 3269, 10, -4 }, { 16191, 10, -4 }, { 25192, 10, -4 }, { 15499, 10, -4 }, { -6897, 10, -4 }, { 27912, 10, -4 }, { 15575, 10, -4 }, { -21451, 10, -4 }, { 1553, 10, -4 }, { 9227, 10, -4 }, { -17927, 10, -4 }, { -31985, 10, -4 }, { -25174, 10, -4 }, { -35416, 10, -4 }, { 7418, 10, -4 }, { -454, 10, -3 }, { -7371, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308F7CD00000001" }, { 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 { 1302932, 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 { 71141, 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 { "10369192 42 18191032407349490141", "10974685 15 17385736798416672635", "11135609 149 17978493257197471943", "11135926 11 18343577456633040387", "11991303 11 18047759483697384108", "12788726 201 17692807503641210358", "133893 2 17913516582925704576", "13911987 19 18267308810423538881", "14118638 360 17918277533442659321", "15537594 2 17561367301396066193", "15705408 1 18196099833118759550", "15799311 1 16128662938271588109", "19315958 150 18337122224684013235", "19319366 153 18272929453228272351", "20505436 4 17898010385731480440", "20775438 99 17542189421298964717", "21033648 144 17969221303685763937", "21033648 29 15430583052466882457", "22121540 332 17313092060911325796", "22149856 69 18200894941230628995", "22956985 138 18196093231875967874", "23559900 14 18264494971136362003", "24941158 1 18262228915835501045", "32027 91 18122342372777873211", "4017518 198 18272650165498028894", "504843 32 18048316931818759012", "6058803 2 17986963955540806049", "6898599 12 17689165925541509116" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71404, 10, -2 }, { 1413, 10, -2 }, { 686, 10, -2 }, { 232, 10, -2 }, { 2801, 10, -2 }, { 965, 10, -2 }, { -113, 10, -2 }, { -1088, 10, -2 }, { -13, 10, -1 }, { -1364, 10, -2 }, { -359, 10, -2 }, { 143, 10, -2 }, { -72, 10, -2 }, { 43, 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 { 1544237, 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 { 393, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 75, 62, 48, 107, 34, 79, 78, 41, 87, 5, 32, 96, 73, 23, 9, 82, 77, 64, 53, 99, 74, 72, 43, 95, 111, 28, 114, 118, 84, 24, 105, 113, 50, 16, 83, 80, 59, 14, 66, 22, 37, 101, 12, 61, 109, 108, 42, 103, 81, 98, 44, 13, 57, 100, 94, 45, 89, 6, 36, 92, 97, 104, 90, 29, 69, 85, 68, 7, 115, 102, 38, 86, 49, 15, 91, 93, 4, 60, 25, 46, 116, 88, 106, 76, 19, 110, 51, 47, 20, 35, 67, 2, 112, 21, 31, 3, 58, 63, 8, 33, 54, 30, 17, 70, 52, 11, 39, 71, 56, 65, 55, 10, 117, 18, 26, 27 } } } } }, 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 { "43", "1 -0.18", "10 -0.62", "13 0.36", "16 0.66", "17 0.14", "18 0.13", "19 0.72", "2 -0.65", "20 -0.02", "21 -0.3", "22 0.05", "24 0.31", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 0.18", "36 0.28", "37 0.28", "4 -0.57", "48 0.37", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.36", "7 -0.73", "8 0.33", "9 -0.57" } }, { 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 { 1, 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 { "14", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 12 14 15 hydrophobe", "3 2 3 16 anion", "3 8 9 18 cation", "5 8 9 17 18 21 rings", "6 10 20 23 24 25 29 rings", "6 22 26 27 30 32 33 rings", "6 23 24 28 31 34 35 rings" } } }, count { heavy-atom 37, 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 2 } } }