PC-Compounds ::= { { id { id cid 56111415 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 4, 5, 5, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 24, 27, 6, 7, 9, 27, 17, 20, 25, 22, 25, 17, 23, 41, 49, 50, 11, 12, 16, 17, 13, 29, 30, 14, 31, 32, 15, 33, 34, 15, 35, 36, 37, 38, 18, 19, 20, 39, 21, 40, 22, 22, 42, 24, 43, 44, 26, 45, 46, 28, 47, 28, 48 }, order { single, single, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single } }, 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 }, conformers { { x { { 25038, 10, -4 }, { 50583, 10, -4 }, { -16658, 10, -4 }, { -10359, 10, -4 }, { 4526, 10, -4 }, { 57978, 10, -4 }, { 46026, 10, -4 }, { -8074, 10, -4 }, { 59432, 10, -4 }, { -26171, 10, -4 }, { -35249, 10, -4 }, { -34999, 10, -4 }, { -44901, 10, -4 }, { -4444, 10, -3 }, { -53261, 10, -4 }, { -17653, 10, -4 }, { -16607, 10, -4 }, { -18611, 10, -4 }, { -8967, 10, -4 }, { -10771, 10, -4 }, { -114, 10, -3 }, { -2271, 10, -4 }, { 2137, 10, -4 }, { 15048, 10, -4 }, { -649, 10, -4 }, { 20443, 10, -4 }, { 36627, 10, -4 }, { 32944, 10, -4 }, { -29333, 10, -4 }, { -4116, 10, -3 }, { -41392, 10, -4 }, { -29118, 10, -4 }, { -5161, 10, -3 }, { -39624, 10, -4 }, { -3868, 10, -3 }, { -50764, 10, -4 }, { -60026, 10, -4 }, { -59552, 10, -4 }, { -25044, 10, -4 }, { -8098, 10, -4 }, { -85, 10, -2 }, { 5592, 10, -4 }, { 3551, 10, -4 }, { -1498, 10, -4 }, { -5347, 10, -4 }, { 7704, 10, -4 }, { 1568, 10, -3 }, { 38849, 10, -4 }, { 55526, 10, -4 }, { 63664, 10, -4 } }, y { { 9341, 10, -4 }, { 1608, 10, -4 }, { 25582, 10, -4 }, { -4036, 10, -3 }, { -42439, 10, -4 }, { 4291, 10, -4 }, { -11857, 10, -4 }, { 1525, 10, -3 }, { 7568, 10, -4 }, { 4693, 10, -4 }, { 6551, 10, -4 }, { 4781, 10, -4 }, { 18384, 10, -4 }, { 1679, 10, -3 }, { 17843, 10, -4 }, { -8034, 10, -4 }, { 16416, 10, -4 }, { -18261, 10, -4 }, { -9246, 10, -4 }, { -29462, 10, -4 }, { -20699, 10, -4 }, { -30649, 10, -4 }, { 24993, 10, -4 }, { 22054, 10, -4 }, { -48541, 10, -4 }, { 28386, 10, -4 }, { 12287, 10, -4 }, { 22728, 10, -4 }, { 7846, 10, -4 }, { -2592, 10, -4 }, { -416, 10, -3 }, { 4381, 10, -4 }, { 18242, 10, -4 }, { 27955, 10, -4 }, { 26034, 10, -4 }, { 15791, 10, -4 }, { 9219, 10, -4 }, { 2679, 10, -3 }, { -17878, 10, -4 }, { -1291, 10, -4 }, { 7057, 10, -4 }, { -2166, 10, -3 }, { 24955, 10, -4 }, { 34942, 10, -4 }, { -5808, 10, -3 }, { -50512, 10, -4 }, { 36679, 10, -4 }, { 2622, 10, -3 }, { 5915, 10, -4 }, { 16888, 10, -4 } }, z { { 12224, 10, -4 }, { 312, 10, -4 }, { -8456, 10, -4 }, { 12809, 10, -4 }, { -6028, 10, -4 }, { 12522, 10, -4 }, { -2678, 10, -4 }, { 10557, 10, -4 }, { -13005, 10, -4 }, { -1344, 10, -4 }, { -13799, 10, -4 }, { 11426, 10, -4 }, { -12742, 10, -4 }, { 12312, 10, -4 }, { -42, 10, -4 }, { -2942, 10, -4 }, { -282, 10, -4 }, { 6526, 10, -4 }, { -13932, 10, -4 }, { 4668, 10, -4 }, { -1558, 10, -3 }, { -6088, 10, -4 }, { 13663, 10, -4 }, { 6586, 10, -4 }, { 5969, 10, -4 }, { -4393, 10, -4 }, { -33, 10, -4 }, { -8229, 10, -4 }, { -2295, 10, -3 }, { -15307, 10, -4 }, { 11473, 10, -4 }, { 20671, 10, -4 }, { -21419, 10, -4 }, { -13236, 10, -4 }, { 13576, 10, -4 }, { 21211, 10, -4 }, { -47, 10, -3 }, { 64, 10, -3 }, { 15217, 10, -4 }, { -21285, 10, -4 }, { 16531, 10, -4 }, { -24022, 10, -4 }, { 24527, 10, -4 }, { 10843, 10, -4 }, { 3309, 10, -4 }, { 12786, 10, -4 }, { -9467, 10, -4 }, { -16598, 10, -4 }, { -22369, 10, -4 }, { -12051, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0358313700000001" }, { 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 { 558799, 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 { 55997, 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 { "10764073 3 17982199956431066195", "107951 10 18408887351552821606", "12156800 1 16373866142256162715", "12553582 1 17041474488852034602", "12788726 201 17907840049189321163", "133893 2 18054221034719970193", "13726171 33 17765190475949238196", "13785724 45 17328603115487902595", "14028597 1 17702675345865252105", "14251757 5 18338526339033312460", "14866123 147 18339924943272465667", "15320294 125 18041824127295931202", "15403338 16 16953360301248830242", "15422964 175 16969977650065477123", "16719943 64 18411135818940961330", "17859628 97 18411981342892130185", "20642791 35 17626120641594791661", "20775530 9 17832143101933811150", "21133410 230 17972634114758772835", "21344244 246 18268979922015824311", "22907989 373 17904477760038129957", "23559900 14 18271802493177443856", "3027735 51 18197782089661625456", "3298306 158 18339072679810337821", "3383291 50 18270675484419757402", "340366 18 18187367666179437684", "3411729 13 18056491547780277145", "4015057 19 17202469168984695464", "404807 14 14686707129281075308", "4058900 60 18264216811531719909", "474 4 18341610357179445903", "508706 21 18340495581180287390", "5265222 85 18408891737047188732", "532947 4 18267024955796978191", "5385378 56 18197222451861089169", "58260988 521 18189920715388907667", "6138700 20 18271806761730389652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54462, 10, -2 }, { 1001, 10, -2 }, { 525, 10, -2 }, { 145, 10, -2 }, { 929, 10, -2 }, { 777, 10, -2 }, { 6, 10, -2 }, { -746, 10, -2 }, { 64, 10, -2 }, { -104, 10, -2 }, { -64, 10, -2 }, { -28, 10, -2 }, { -1, 10, -1 }, { 26, 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 { 115496, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 308, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 41, 48, 45, 55, 52, 40, 81, 58, 10, 79, 18, 30, 31, 36, 14, 37, 51, 33, 61, 73, 49, 59, 24, 88, 50, 23, 63, 6, 89, 91, 66, 92, 26, 15, 53, 11, 19, 4, 86, 34, 56, 35, 90, 28, 65, 68, 8, 69, 83, 62, 20, 16, 76, 60, 27, 54, 21, 38, 84, 22, 13, 25, 87, 67, 80, 78, 57, 77, 29, 82, 75, 93, 32, 72, 42, 39, 70, 71, 43, 74, 9, 2, 85, 12, 64, 44, 17, 47, 7, 3, 5 } } } } }, 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 -0.08", "10 0.2", "16 -0.14", "17 0.57", "18 -0.15", "19 -0.15", "2 1.5", "20 0.08", "21 -0.15", "22 0.08", "23 0.48", "24 -0.14", "25 0.56", "26 -0.15", "27 -0.02", "28 -0.15", "3 -0.57", "39 0.15", "4 -0.36", "40 0.15", "41 0.37", "42 0.15", "47 0.15", "48 0.15", "49 0.42", "5 -0.36", "50 0.42", "6 -0.65", "7 -0.65", "8 -0.73", "9 -0.98" } }, { 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 { 78, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 24 26 27 28 rings", "5 4 5 20 22 25 rings", "6 10 11 12 13 14 15 rings", "6 16 18 19 20 21 22 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }