PC-Compounds ::= { { id { id cid 70469527 }, 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, o, o, 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, 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, 1, 1, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 2, 3, 11, 12, 15, 18, 20, 19, 40, 19, 20, 11, 13, 15, 21, 44, 45, 14, 29, 13, 16, 17, 19, 30, 15, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 21, 22, 41, 23, 42, 43, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { double, double, single, single, double, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 9, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 19, bottom 12, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 15, bottom 18, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 10, top 22, bottom 20, below 41, 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 }, conformers { { x { { 8014, 10, -4 }, { 1543, 10, -4 }, { 1307, 10, -4 }, { 27533, 10, -4 }, { -14086, 10, -4 }, { 54643, 10, -4 }, { 51571, 10, -4 }, { -28252, 10, -4 }, { 26216, 10, -4 }, { -45866, 10, -4 }, { 13976, 10, -4 }, { 2478, 10, -3 }, { 32569, 10, -4 }, { 9536, 10, -4 }, { 22642, 10, -4 }, { 30186, 10, -4 }, { 23913, 10, -4 }, { -3, 10, -1 }, { 4707, 10, -3 }, { -26285, 10, -4 }, { -37092, 10, -4 }, { -45238, 10, -4 }, { -3694, 10, -3 }, { -30695, 10, -4 }, { -35525, 10, -4 }, { -23034, 10, -4 }, { -27865, 10, -4 }, { -2162, 10, -3 }, { 16006, 10, -4 }, { 31551, 10, -4 }, { 9788, 10, -4 }, { 40239, 10, -4 }, { 30613, 10, -4 }, { 23801, 10, -4 }, { 19985, 10, -4 }, { 33777, 10, -4 }, { 17249, 10, -4 }, { -2396, 10, -4 }, { -4565, 10, -4 }, { 64208, 10, -4 }, { -32554, 10, -4 }, { -50055, 10, -4 }, { -53474, 10, -4 }, { -40645, 10, -4 }, { -53371, 10, -4 }, { -31764, 10, -4 }, { -40317, 10, -4 }, { -18176, 10, -4 }, { -26744, 10, -4 }, { -15636, 10, -4 } }, y { { -6955, 10, -4 }, { -14482, 10, -4 }, { -4841, 10, -4 }, { 27859, 10, -4 }, { 18679, 10, -4 }, { -6171, 10, -4 }, { 2914, 10, -4 }, { 22796, 10, -4 }, { 9777, 10, -4 }, { 25965, 10, -4 }, { 8589, 10, -4 }, { -14084, 10, -4 }, { -1636, 10, -4 }, { 21962, 10, -4 }, { 21445, 10, -4 }, { -20322, 10, -4 }, { -24741, 10, -4 }, { 23032, 10, -4 }, { -1256, 10, -4 }, { 19063, 10, -4 }, { 14477, 10, -4 }, { 2907, 10, -4 }, { -9433, 10, -4 }, { -11115, 10, -4 }, { -19146, 10, -4 }, { -22513, 10, -4 }, { -30543, 10, -4 }, { -32227, 10, -4 }, { 8481, 10, -4 }, { -103, 10, -4 }, { 30012, 10, -4 }, { -24427, 10, -4 }, { -13033, 10, -4 }, { -28569, 10, -4 }, { -20637, 10, -4 }, { -29002, 10, -4 }, { -32906, 10, -4 }, { 17449, 10, -4 }, { 33552, 10, -4 }, { -6008, 10, -4 }, { 11391, 10, -4 }, { 5984, 10, -4 }, { 249, 10, -4 }, { 33336, 10, -4 }, { 23291, 10, -4 }, { -369, 10, -3 }, { -17934, 10, -4 }, { -23829, 10, -4 }, { -38097, 10, -4 }, { -41089, 10, -4 } }, z { { 435, 10, -3 }, { 14917, 10, -4 }, { -8345, 10, -4 }, { -12343, 10, -4 }, { 4225, 10, -4 }, { -10076, 10, -4 }, { 10603, 10, -4 }, { -13496, 10, -4 }, { 2741, 10, -4 }, { 9976, 10, -4 }, { 10816, 10, -4 }, { 1106, 10, -4 }, { -3566, 10, -4 }, { 4771, 10, -4 }, { -3323, 10, -4 }, { 14066, 10, -4 }, { -9827, 10, -4 }, { -3559, 10, -4 }, { 34, 10, -4 }, { -2001, 10, -4 }, { 7644, 10, -4 }, { 1701, 10, -4 }, { -953, 10, -4 }, { -13312, 10, -4 }, { 8956, 10, -4 }, { -15761, 10, -4 }, { 6507, 10, -4 }, { -5852, 10, -4 }, { 21562, 10, -4 }, { -14389, 10, -4 }, { 12259, 10, -4 }, { 1263, 10, -3 }, { 22228, 10, -4 }, { 17429, 10, -4 }, { -19192, 10, -4 }, { -11947, 10, -4 }, { -6829, 10, -4 }, { -12943, 10, -4 }, { -6272, 10, -4 }, { -7902, 10, -4 }, { 17137, 10, -4 }, { -7687, 10, -4 }, { 8469, 10, -4 }, { 14704, 10, -4 }, { 16335, 10, -4 }, { -21169, 10, -4 }, { 18633, 10, -4 }, { -25385, 10, -4 }, { 14229, 10, -4 }, { -7751, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433479700000001" }, { 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 { 627055, 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 { 69728, 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 { "10074138 170 15608453552363513408", "10616163 171 18340488958187378367", "10675989 125 17184169661798258789", "11014199 57 17910107254665991391", "11513181 2 17845091779575140087", "12166972 35 12031198712408357209", "12422481 6 18198881666504857778", "12553582 1 18411407423724207395", "12633257 1 18339079281433287667", "13122387 1 17907576926507353735", "13140716 1 18411415146350154256", "13224815 77 18042116708208281631", "13402501 40 18342741780387955023", "14223421 5 18338227297255388493", "14251751 93 18335135375752407709", "14765038 42 18199202714650824817", "14790565 3 17908993110079376153", "1601671 61 18343019965562063566", "19319366 153 17677054533982530123", "19930381 70 17041478891536748779", "20775438 99 16186032444048007999", "21033648 29 17489574667536847234", "21133410 221 14805669709120195891", "21236236 1 18411979183140680730", "21421861 104 18043243536219003162", "21634736 98 18335982055619354920", "221490 88 18337676433223932656", "23557571 272 18131637776900525074", "23558518 356 18189621720486605416", "23559900 14 18338791329324725993", "3298306 158 17760077420583352021", "3633792 109 18340193095872729301", "463206 1 18408608088468496073", "469060 322 16950008041099493991", "5309563 4 17474111381176052779", "6287921 2 17977948208916069061" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52903, 10, -2 }, { 958, 10, -2 }, { 386, 10, -2 }, { 13, 10, -1 }, { 337, 10, -2 }, { 8, 10, -2 }, { 7, 10, -2 }, { 19, 10, -2 }, { -35, 10, -2 }, { -245, 10, -2 }, { 34, 10, -2 }, { -8, 10, -2 }, { 32, 10, -2 }, { -66, 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 { 1113099, 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 { 2988, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 87, 88, 124, 93, 10, 129, 27, 131, 29, 68, 130, 45, 98, 69, 84, 103, 21, 148, 109, 82, 34, 2, 114, 99, 39, 67, 59, 121, 140, 91, 47, 37, 36, 43, 149, 96, 107, 28, 112, 75, 61, 48, 95, 41, 35, 74, 22, 146, 125, 66, 42, 136, 119, 94, 83, 123, 33, 111, 100, 135, 122, 62, 133, 44, 108, 24, 63, 89, 51, 57, 113, 32, 9, 101, 143, 16, 71, 116, 70, 105, 118, 120, 102, 15, 49, 144, 80, 12, 53, 97, 117, 8, 26, 77, 38, 50, 7, 6, 5, 81, 55, 78, 18, 138, 54, 60, 64, 134, 20, 104, 115, 4, 141, 76, 19, 106, 73, 23, 58, 142, 40, 72, 139, 137, 13, 14, 25, 92, 31, 30, 126, 11, 127, 56, 85, 147, 65, 46, 132, 90, 52, 128, 145, 86, 110, 17, 79, 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 { "34", "1 1.1", "10 -0.99", "11 0.32", "12 0.11", "13 0.36", "14 0.05", "15 0.58", "18 0.28", "19 0.66", "2 -0.65", "20 0.66", "21 0.33", "22 0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.65", "4 -0.57", "40 0.5", "44 0.36", "45 0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.59" } }, { 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 { 76, 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 { "13", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 12 16 17 hydrophobe", "3 6 7 19 anion", "4 9 11 14 15 rings", "6 23 24 25 26 27 28 rings", "7 1 9 11 12 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }