PC-Compounds ::= { { id { id cid 46889697 }, 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, 73, 74, 75, 76 }, element { cl, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 23, 24, 24, 24, 25, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41, 41, 44 }, aid2 { 35, 42, 42, 42, 43, 43, 43, 16, 24, 18, 28, 26, 14, 17, 19, 19, 25, 22, 26, 32, 15, 18, 45, 16, 46, 47, 17, 48, 49, 50, 51, 52, 20, 21, 53, 22, 29, 25, 26, 27, 30, 31, 54, 55, 56, 57, 33, 34, 58, 59, 60, 35, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69, 37, 70, 38, 71, 40, 41, 72, 39, 43, 39, 42, 73, 44, 74, 44, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 18, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 8, top 17, bottom 15, below 48, parity counterclockwise, 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, 73, 74, 75, 76 }, conformers { { x { { 2882, 10, -4 }, { -56688, 10, -4 }, { -57624, 10, -4 }, { -72083, 10, -4 }, { -34017, 10, -4 }, { -55255, 10, -4 }, { -40796, 10, -4 }, { 69186, 10, -4 }, { 55976, 10, -4 }, { 43, 10, -4 }, { 51281, 10, -4 }, { 35455, 10, -4 }, { -1667, 10, -4 }, { 63104, 10, -4 }, { 74937, 10, -4 }, { 69315, 10, -4 }, { 54953, 10, -4 }, { 63829, 10, -4 }, { 38132, 10, -4 }, { 2845, 10, -3 }, { 15167, 10, -4 }, { 12016, 10, -4 }, { -21427, 10, -4 }, { 68438, 10, -4 }, { 22432, 10, -4 }, { -6761, 10, -4 }, { -31786, 10, -4 }, { 5622, 10, -3 }, { 4853, 10, -4 }, { -22221, 10, -4 }, { -2454, 10, -3 }, { -9447, 10, -4 }, { -32676, 10, -4 }, { -40312, 10, -4 }, { -1319, 10, -4 }, { 1139, 10, -4 }, { -42092, 10, -4 }, { -49725, 10, -4 }, { -50616, 10, -4 }, { -11205, 10, -4 }, { -8747, 10, -4 }, { -58845, 10, -4 }, { -43039, 10, -4 }, { -1492, 10, -3 }, { 63203, 10, -4 }, { 77923, 10, -4 }, { 83576, 10, -4 }, { 75106, 10, -4 }, { 48315, 10, -4 }, { 546, 10, -2 }, { 74189, 10, -4 }, { 60241, 10, -4 }, { 30912, 10, -4 }, { 59453, 10, -4 }, { 77361, 10, -4 }, { 68049, 10, -4 }, { 20671, 10, -4 }, { 50022, 10, -4 }, { 52101, 10, -4 }, { 66428, 10, -4 }, { -13723, 10, -4 }, { -22437, 10, -4 }, { -31312, 10, -4 }, { -1821, 10, -3 }, { -34977, 10, -4 }, { -22742, 10, -4 }, { -2702, 10, -4 }, { -1666, 10, -3 }, { -1448, 10, -3 }, { -25921, 10, -4 }, { -39903, 10, -4 }, { 594, 10, -3 }, { -57951, 10, -4 }, { -16091, 10, -4 }, { -11616, 10, -4 }, { -22615, 10, -4 } }, y { { 25635, 10, -4 }, { -28038, 10, -4 }, { -956, 10, -3 }, { -13299, 10, -4 }, { 30418, 10, -4 }, { 30099, 10, -4 }, { 33829, 10, -4 }, { 19287, 10, -4 }, { -29112, 10, -4 }, { -10027, 10, -4 }, { 1813, 10, -4 }, { -12615, 10, -4 }, { -13774, 10, -4 }, { -6524, 10, -4 }, { 2908, 10, -4 }, { 16741, 10, -4 }, { 15766, 10, -4 }, { -18747, 10, -4 }, { -2052, 10, -4 }, { 5255, 10, -4 }, { 1477, 10, -4 }, { -9338, 10, -4 }, { -1839, 10, -3 }, { 33204, 10, -4 }, { -15991, 10, -4 }, { -13716, 10, -4 }, { -9914, 10, -4 }, { -40854, 10, -4 }, { 8971, 10, -4 }, { -33667, 10, -4 }, { -16337, 10, -4 }, { -18077, 10, -4 }, { 3789, 10, -4 }, { -15915, 10, -4 }, { 20052, 10, -4 }, { 4821, 10, -4 }, { 11494, 10, -4 }, { -821, 10, -3 }, { 5493, 10, -4 }, { 26982, 10, -4 }, { 11752, 10, -4 }, { -14615, 10, -4 }, { 26149, 10, -4 }, { 22832, 10, -4 }, { -9411, 10, -4 }, { 2229, 10, -4 }, { 45, 10, -3 }, { 24433, 10, -4 }, { 22768, 10, -4 }, { 17634, 10, -4 }, { -22283, 10, -4 }, { -16393, 10, -4 }, { 13587, 10, -4 }, { 37696, 10, -4 }, { 38324, 10, -4 }, { 34509, 10, -4 }, { -2458, 10, -3 }, { -48448, 10, -4 }, { -38791, 10, -4 }, { -447, 10, -2 }, { -38687, 10, -4 }, { -37193, 10, -4 }, { -37749, 10, -4 }, { -228, 10, -2 }, { -18807, 10, -4 }, { -6083, 10, -4 }, { -19956, 10, -4 }, { -10357, 10, -4 }, { -27492, 10, -4 }, { 8554, 10, -4 }, { -26552, 10, -4 }, { -368, 10, -3 }, { 11501, 10, -4 }, { 35654, 10, -4 }, { 8542, 10, -4 }, { 28231, 10, -4 } }, z { { -8341, 10, -4 }, { 15118, 10, -4 }, { 26538, 10, -4 }, { 10811, 10, -4 }, { -19627, 10, -4 }, { -1498, 10, -3 }, { 749, 10, -4 }, { -1347, 10, -3 }, { 3829, 10, -4 }, { -26691, 10, -4 }, { 2998, 10, -4 }, { -6707, 10, -4 }, { -3871, 10, -4 }, { 381, 10, -4 }, { 3329, 10, -4 }, { 532, 10, -4 }, { 5613, 10, -4 }, { 9477, 10, -4 }, { 1296, 10, -4 }, { 7994, 10, -4 }, { 6375, 10, -4 }, { -1777, 10, -4 }, { -19602, 10, -4 }, { -16218, 10, -4 }, { -8038, 10, -4 }, { -17014, 10, -4 }, { -12095, 10, -4 }, { 11854, 10, -4 }, { 13283, 10, -4 }, { -17255, 10, -4 }, { -34706, 10, -4 }, { 7823, 10, -4 }, { -14538, 10, -4 }, { -2827, 10, -4 }, { 748, 10, -3 }, { 26072, 10, -4 }, { -7712, 10, -4 }, { 3998, 10, -4 }, { 1556, 10, -4 }, { 14465, 10, -4 }, { 33057, 10, -4 }, { 13909, 10, -4 }, { -1032, 10, -3 }, { 27254, 10, -4 }, { -10207, 10, -4 }, { 13865, 10, -4 }, { -2928, 10, -4 }, { 5771, 10, -4 }, { 443, 10, -4 }, { 16408, 10, -4 }, { 10153, 10, -4 }, { 19572, 10, -4 }, { 1451, 10, -3 }, { -11901, 10, -4 }, { -1248, 10, -3 }, { -27069, 10, -4 }, { -14444, 10, -4 }, { 7014, 10, -4 }, { 2178, 10, -3 }, { 1272, 10, -3 }, { -22054, 10, -4 }, { -699, 10, -3 }, { -21872, 10, -4 }, { -4092, 10, -3 }, { -37021, 10, -4 }, { -38131, 10, -4 }, { 16231, 10, -4 }, { 10523, 10, -4 }, { 6263, 10, -4 }, { -21585, 10, -4 }, { -796, 10, -4 }, { 30865, 10, -4 }, { 6881, 10, -4 }, { 101, 10, -2 }, { 43028, 10, -4 }, { 32694, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB7AE100000001" }, { 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 { 1690165, 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 { 45672, 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 { "10165383 225 17988927786761456487", "10290309 65 18202286862031391567", "11135926 11 17418376878949609294", "12107698 1 18041562537716905757", "12156800 1 11475013620636893981", "12788726 201 17203322257016018784", "13726171 33 18337955580671936433", "13782708 43 17312817152628607674", "13811026 1 18334851702300918376", "13911987 19 17775278327687490941", "14294032 229 17559978579202234208", "14840074 17 17846508053356220402", "14856354 85 18262242256257603535", "15183329 4 17632853144543788118", "15274700 242 17988368044273231059", "15276724 80 18340485663894974772", "15328829 1 18270955753428250762", "21792964 463 18188505639814576812", "21814621 53 18114177476390844666", "4098825 35 18261110759970931298", "469060 322 18187663379162203201", "57527306 92 15913056409204944267", "6009941 240 18042118769945694543", "6371009 1 11891322171600951118", "7226269 152 17846774100894708730", "77296 10 18189334585228119882" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 83118, 10, -2 }, { 1802, 10, -2 }, { 413, 10, -2 }, { 268, 10, -2 }, { 1955, 10, -2 }, { 1, 10, -2 }, { 19, 10, -2 }, { -7, 10, -2 }, { 82, 10, -2 }, { 35, 10, -2 }, { -59, 10, -2 }, { -263, 10, -2 }, { 25, 10, -2 }, { -155, 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 { 1782707, 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 { 4657, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 71, 18, 8, 72, 62, 59, 28, 16, 52, 26, 70, 43, 6, 65, 48, 32, 47, 57, 33, 54, 49, 36, 73, 51, 69, 31, 40, 41, 67, 75, 12, 74, 11, 77, 68, 17, 53, 63, 44, 42, 45, 46, 25, 64, 66, 30, 55, 61, 23, 9, 14, 76, 35, 10, 19, 39, 58, 27, 5, 4, 56, 24, 60, 50, 7, 22, 15, 2, 20, 13, 29, 37, 21, 34, 3 } } } } }, 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 -0.18", "10 -0.57", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.37", "16 0.28", "17 0.37", "18 0.28", "19 0.41", "2 -0.34", "20 -0.15", "22 0.12", "23 0.2", "24 0.28", "25 0.16", "26 0.57", "27 -0.14", "28 0.28", "3 -0.34", "32 0.3", "33 -0.15", "34 -0.15", "35 0.18", "36 -0.15", "37 -0.14", "38 -0.14", "39 -0.15", "4 -0.34", "40 -0.15", "41 -0.15", "42 1.16", "43 1.16", "44 -0.15", "5 -0.34", "53 0.15", "57 0.15", "6 -0.34", "7 -0.34", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "8 -0.56", "9 -0.56" } }, { 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 { 12, 10, 0 } }, { 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 { "9", "1 10 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 12 19 cation", "3 23 30 31 hydrophobe", "5 11 14 15 16 17 rings", "6 12 19 20 21 22 25 rings", "6 27 33 34 37 38 39 rings", "6 29 35 36 40 41 44 rings" } } }, count { heavy-atom 44, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }