PC-Compounds ::= { { id { id cid 53301277 }, 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 { 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 17, 30, 15, 17, 28, 32, 7, 8, 15, 7, 9, 11, 17, 10, 33, 13, 14, 34, 12, 35, 36, 12, 21, 16, 23, 22, 18, 37, 38, 19, 39, 40, 16, 24, 20, 41, 42, 20, 43, 44, 45, 46, 25, 47, 26, 48, 27, 49, 28, 50, 26, 29, 51, 28, 52, 53, 54, 55, 31, 56, 57, 58, 59, 60, 61, 62, 63 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 9, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 10, below 33, 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 { { -22697, 10, -4 }, { 11026, 10, -4 }, { -4841, 10, -4 }, { -35051, 10, -4 }, { 12672, 10, -4 }, { -8315, 10, -4 }, { 7121, 10, -4 }, { 25964, 10, -4 }, { -12169, 10, -4 }, { 878, 10, -3 }, { -15368, 10, -4 }, { -2232, 10, -4 }, { 35695, 10, -4 }, { 25826, 10, -4 }, { 5966, 10, -4 }, { -8356, 10, -4 }, { -11485, 10, -4 }, { 49712, 10, -4 }, { 39856, 10, -4 }, { 49546, 10, -4 }, { 19324, 10, -4 }, { -2949, 10, -4 }, { -29244, 10, -4 }, { -1501, 10, -3 }, { 18641, 10, -4 }, { 7589, 10, -4 }, { -3582, 10, -3 }, { -28679, 10, -4 }, { 29824, 10, -4 }, { -26871, 10, -4 }, { -39356, 10, -4 }, { -49097, 10, -4 }, { 12008, 10, -4 }, { 29539, 10, -4 }, { -10492, 10, -4 }, { -22394, 10, -4 }, { 32568, 10, -4 }, { 36741, 10, -4 }, { 19398, 10, -4 }, { 21641, 10, -4 }, { 56249, 10, -4 }, { 53981, 10, -4 }, { 43551, 10, -4 }, { 39484, 10, -4 }, { 59634, 10, -4 }, { 46651, 10, -4 }, { 28169, 10, -4 }, { -11471, 10, -4 }, { -35185, 10, -4 }, { -9664, 10, -4 }, { 7117, 10, -4 }, { -46493, 10, -4 }, { 29601, 10, -4 }, { 39512, 10, -4 }, { 29138, 10, -4 }, { -28994, 10, -4 }, { -18889, 10, -4 }, { -42834, 10, -4 }, { -37435, 10, -4 }, { -47371, 10, -4 }, { -51357, 10, -4 }, { -54546, 10, -4 }, { -52516, 10, -4 } }, y { { -804, 10, -4 }, { 21209, 10, -4 }, { 1367, 10, -3 }, { 17551, 10, -4 }, { 6526, 10, -4 }, { -4151, 10, -4 }, { -4789, 10, -4 }, { 10801, 10, -4 }, { -19066, 10, -4 }, { -18186, 10, -4 }, { 1816, 10, -4 }, { -26343, 10, -4 }, { 8749, 10, -4 }, { 25387, 10, -4 }, { 12785, 10, -4 }, { 9355, 10, -4 }, { 409, 10, -3 }, { 13713, 10, -4 }, { 30339, 10, -4 }, { 28249, 10, -4 }, { -2303, 10, -3 }, { -39392, 10, -4 }, { 188, 10, -4 }, { 14552, 10, -4 }, { -36135, 10, -4 }, { -44265, 10, -4 }, { 5383, 10, -4 }, { 12473, 10, -4 }, { -41577, 10, -4 }, { 6138, 10, -4 }, { -463, 10, -4 }, { 15226, 10, -4 }, { -5433, 10, -4 }, { 4683, 10, -4 }, { -22038, 10, -4 }, { -21715, 10, -4 }, { 141, 10, -2 }, { -1579, 10, -4 }, { 26414, 10, -4 }, { 32085, 10, -4 }, { 12729, 10, -4 }, { 7404, 10, -4 }, { 24997, 10, -4 }, { 40971, 10, -4 }, { 31268, 10, -4 }, { 34716, 10, -4 }, { -1735, 10, -3 }, { -45693, 10, -4 }, { -5173, 10, -4 }, { 20359, 10, -4 }, { -54468, 10, -4 }, { 3532, 10, -4 }, { -5252, 10, -3 }, { -38703, 10, -4 }, { -37755, 10, -4 }, { 16597, 10, -4 }, { 5723, 10, -4 }, { 4605, 10, -4 }, { -10983, 10, -4 }, { -29, 10, -3 }, { 4541, 10, -4 }, { 19992, 10, -4 }, { 1995, 10, -3 } }, z { { 28578, 10, -4 }, { -16844, 10, -4 }, { 26273, 10, -4 }, { -35114, 10, -4 }, { 1013, 10, -4 }, { 10357, 10, -4 }, { 8317, 10, -4 }, { 4653, 10, -4 }, { 12948, 10, -4 }, { 1558, 10, -4 }, { -1747, 10, -4 }, { 4405, 10, -4 }, { -6987, 10, -4 }, { 9291, 10, -4 }, { -9449, 10, -4 }, { -11289, 10, -4 }, { 22559, 10, -4 }, { -3536, 10, -4 }, { 12707, 10, -4 }, { 1104, 10, -4 }, { -6024, 10, -4 }, { -184, 10, -4 }, { -349, 10, -3 }, { -22516, 10, -4 }, { -10828, 10, -4 }, { -7919, 10, -4 }, { -14647, 10, -4 }, { -24218, 10, -4 }, { -19081, 10, -4 }, { 40376, 10, -4 }, { 45825, 10, -4 }, { -36095, 10, -4 }, { 18144, 10, -4 }, { 13037, 10, -4 }, { 2338, 10, -3 }, { 10149, 10, -4 }, { -15998, 10, -4 }, { -1001, 10, -3 }, { 1812, 10, -3 }, { 1705, 10, -4 }, { -12279, 10, -4 }, { 4359, 10, -4 }, { 21548, 10, -4 }, { 15339, 10, -4 }, { 4135, 10, -4 }, { -727, 10, -3 }, { -7994, 10, -4 }, { 2122, 10, -4 }, { 3867, 10, -4 }, { -29999, 10, -4 }, { -11643, 10, -4 }, { -15196, 10, -4 }, { -19469, 10, -4 }, { -14855, 10, -4 }, { -29315, 10, -4 }, { 37894, 10, -4 }, { 4787, 10, -3 }, { 54869, 10, -4 }, { 48178, 10, -4 }, { 38365, 10, -4 }, { -36928, 10, -4 }, { -27875, 10, -4 }, { -45362, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D501D00000001" }, { 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 { 1009231, 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 { 40903, 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 { "10721379 63 18053641608644085557", "11421498 54 17060331950881695359", "11443803 9 17537673963182304941", "11578080 2 17681308522816034813", "11582403 64 17606365896150194873", "11763715 3 16629381567941515195", "12156800 1 16392326031995314671", "12160290 23 17690298414022583330", "12422481 6 17970370297525658587", "13004483 165 17183325761232931542", "133893 2 18199186183559039762", "14400156 96 17688364136804265137", "15324884 4 17968389965325219678", "15328829 1 17345755153541124609", "15878777 1 15386777165006983155", "17980427 23 13729011091219249679", "17980427 26 17915206583599988728", "19319366 153 17630636498778796416", "20602899 9 18199737210661765060", "22182313 1 17968674734367857263", "23419403 2 17900572019262133315", "238 59 18265598914890689334", "27425 322 17487929836543465305", "376196 1 17679830822101430852", "44802255 64 18189051074974975012", "46194498 28 18049693279974598589", "469060 322 17462851213427603602", "70251023 43 17908966730690028509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63009, 10, -2 }, { 745, 10, -2 }, { 481, 10, -2 }, { 403, 10, -2 }, { 246, 10, -2 }, { 701, 10, -2 }, { -219, 10, -2 }, { -686, 10, -2 }, { 22, 10, -1 }, { 58, 10, -1 }, { 135, 10, -2 }, { -877, 10, -2 }, { -26, 10, -1 }, { 247, 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 { 1382433, 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 { 3399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 17, 16, 6, 9, 3, 2, 15, 14, 12, 13, 10, 8, 11, 7, 4 } } } } }, 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 { "32", "1 -0.43", "10 -0.14", "11 -0.14", "12 -0.14", "15 0.54", "16 0.09", "17 0.66", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.08", "29 0.14", "3 -0.57", "30 0.28", "32 0.28", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 0.2", "7 0.44", "8 0.3", "9 0.14" } }, { 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 { 66, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 6 7 9 10 12 rings", "6 10 12 21 22 25 26 rings", "6 11 16 23 24 27 28 rings", "6 5 6 7 11 15 16 rings", "6 8 13 14 18 19 20 rings" } } }, count { heavy-atom 32, 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 } } }