PC-Compounds ::= { { id { id cid 51880873 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 14, 20, 17, 20, 13, 11, 13, 31, 7, 8, 10, 21, 9, 21, 13, 16, 28, 12, 29, 30, 15, 18, 15, 17, 32, 33, 34, 35, 19, 19, 36, 37, 38, 39, 22, 23, 24, 25, 40, 26, 41, 27, 42, 27, 43 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 16, bottom 13, below 28, 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 }, conformers { { x { { -59698, 10, -4 }, { -14447, 10, -4 }, { -12219, 10, -4 }, { 38766, 10, -4 }, { 30892, 10, -4 }, { 15867, 10, -4 }, { 6438, 10, -4 }, { 11521, 10, -4 }, { -1663, 10, -4 }, { 30604, 10, -4 }, { 33028, 10, -4 }, { 21163, 10, -4 }, { 33956, 10, -4 }, { -1794, 10, -4 }, { 888, 10, -3 }, { 34835, 10, -4 }, { -522, 10, -4 }, { 22461, 10, -4 }, { 11494, 10, -4 }, { -20996, 10, -4 }, { -4378, 10, -4 }, { -17714, 10, -4 }, { -28496, 10, -4 }, { -19917, 10, -4 }, { -41478, 10, -4 }, { -32901, 10, -4 }, { -43681, 10, -4 }, { 35811, 10, -4 }, { 41963, 10, -4 }, { 35184, 10, -4 }, { 26921, 10, -4 }, { 7697, 10, -4 }, { 29441, 10, -4 }, { 45559, 10, -4 }, { 32704, 10, -4 }, { 3203, 10, -3 }, { 12451, 10, -4 }, { -2929, 10, -3 }, { -25053, 10, -4 }, { -27095, 10, -4 }, { -11756, 10, -4 }, { -49785, 10, -4 }, { -34467, 10, -4 } }, y { { 2891, 10, -4 }, { -26259, 10, -4 }, { -41993, 10, -4 }, { 3789, 10, -4 }, { 125, 10, -3 }, { 25417, 10, -4 }, { 17176, 10, -4 }, { 3557, 10, -3 }, { 34068, 10, -4 }, { 23383, 10, -4 }, { -12946, 10, -4 }, { -20848, 10, -4 }, { 8535, 10, -4 }, { -2663, 10, -3 }, { -19085, 10, -4 }, { 31287, 10, -4 }, { -35614, 10, -4 }, { -30027, 10, -4 }, { -37547, 10, -4 }, { -36021, 10, -4 }, { 23001, 10, -4 }, { 18153, 10, -4 }, { 24817, 10, -4 }, { 6768, 10, -4 }, { 20099, 10, -4 }, { 205, 10, -3 }, { 8716, 10, -4 }, { 27247, 10, -4 }, { -15629, 10, -4 }, { -15113, 10, -4 }, { 6078, 10, -4 }, { -1207, 10, -3 }, { 27873, 10, -4 }, { 30149, 10, -4 }, { 41953, 10, -4 }, { -31381, 10, -4 }, { -44631, 10, -4 }, { -31148, 10, -4 }, { -4395, 10, -3 }, { 3371, 10, -3 }, { 1316, 10, -4 }, { 2539, 10, -3 }, { -684, 10, -3 } }, z { { 6402, 10, -4 }, { -12108, 10, -4 }, { 601, 10, -3 }, { 13368, 10, -4 }, { -8342, 10, -4 }, { -1373, 10, -4 }, { 341, 10, -3 }, { -8967, 10, -4 }, { -931, 10, -3 }, { 1639, 10, -4 }, { -9527, 10, -4 }, { -5112, 10, -4 }, { 3099, 10, -4 }, { -7111, 10, -4 }, { -11529, 10, -4 }, { 14046, 10, -4 }, { 3236, 10, -4 }, { 5459, 10, -4 }, { 9736, 10, -4 }, { -3751, 10, -4 }, { -1826, 10, -4 }, { 163, 10, -4 }, { -5663, 10, -4 }, { 7916, 10, -4 }, { -3734, 10, -4 }, { 9846, 10, -4 }, { 4022, 10, -4 }, { -7214, 10, -4 }, { -3774, 10, -4 }, { -20051, 10, -4 }, { -16351, 10, -4 }, { -19719, 10, -4 }, { 22953, 10, -4 }, { 15944, 10, -4 }, { 12771, 10, -4 }, { 10442, 10, -4 }, { 17885, 10, -4 }, { 1501, 10, -4 }, { -10139, 10, -4 }, { -11758, 10, -4 }, { 12593, 10, -4 }, { -8333, 10, -4 }, { 15902, 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 "0317A3A900000001" }, { 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 { 538227, 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 { 45827, 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 { "10316853 100 18410022047984930171", "104564 63 17693101077493041796", "1100329 8 18411418384839709310", "114674 6 18338801109043919048", "11513181 2 17916313920468820790", "12038231 1 18410295843164561143", "12422481 6 17978542989452416115", "12553582 1 17331692240718318221", "12788726 201 17404311088319158325", "13122387 1 18411135848509957543", "13140716 1 18340480188196495408", "13402501 40 18337398123453333852", "1361 2 18409450306507734769", "138480 1 17906452121479360114", "14117953 113 17549819985161922687", "14866123 147 18337656548306444602", "15338160 23 17551200276299050544", "16728300 4 17390484330600642154", "17138139 8 17485050284926455749", "19591789 44 18410578357702484695", "19930381 70 18192714441043257705", "20764821 26 18264494069077100711", "20905425 154 17832993741338333014", "21197605 99 18198348544999294079", "23558518 356 18123185972382836959", "23559900 14 17757833325212729005", "3052486 1 18265059218153790012", "3298306 158 18336827494515287709", "338550 245 18193282012449970509", "373842 8 18048606103884085075", "445580 102 17760650265576667367", "463206 1 18343018934885898773", "5309563 4 18266183820812100205", "6433294 58 17761212120360991757", "653340 110 17766550631444809496", "7226269 152 15888557472771849004", "9896288 288 16974761054750732802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 515, 10, 0 }, { 801, 10, -2 }, { 635, 10, -2 }, { 114, 10, -2 }, { 884, 10, -2 }, { 28, 10, -1 }, { 6, 10, -2 }, { -283, 10, -2 }, { 166, 10, -2 }, { -305, 10, -2 }, { 13, 10, -2 }, { -41, 10, -2 }, { -2, 10, -2 }, { 86, 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 { 111519, 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 { 2834, 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, 23, 26, 151, 158, 269, 201, 270, 51, 35, 86, 271, 68, 267, 10, 27, 98, 240, 180, 224, 281, 228, 21, 64, 206, 273, 276, 195, 18, 264, 46, 65, 20, 54, 59, 125, 40, 120, 114, 209, 93, 260, 196, 259, 193, 232, 60, 71, 169, 254, 256, 11, 245, 185, 106, 82, 43, 5, 121, 126, 2, 226, 250, 78, 34, 131, 3, 258, 45, 236, 105, 219, 229, 107, 249, 56, 79, 39, 29, 175, 143, 210, 49, 182, 32, 57, 199, 28, 150, 220, 217, 266, 58, 170, 149, 88, 272, 4, 168, 134, 55, 118, 181, 90, 14, 137, 257, 72, 278, 189, 111, 22, 17, 263, 100, 243, 211, 119, 16, 246, 153, 166, 188, 113, 13, 216, 103, 15, 129, 184, 192, 159, 37, 61, 91, 73, 227, 30, 208, 75, 76, 197, 147, 94, 277, 191, 274, 19, 67, 127, 244, 136, 251, 138, 222, 108, 62, 212, 69, 262, 156, 117, 47, 177, 275, 265, 280, 279, 241, 203, 110, 248, 85, 128, 252, 167, 12, 38, 53, 152, 237, 162, 124, 36, 41, 221, 132, 80, 218, 31, 130, 179, 261, 7, 87, 255, 104, 50, 135, 207, 190, 268, 142, 173, 225, 183, 25, 223, 115, 204, 202, 235, 139, 63, 92, 101, 200, 42, 24, 172, 99, 230, 148, 84, 6, 198, 33, 215, 239, 178, 83, 102, 146, 141, 171, 109, 205, 144, 97, 74, 77, 44, 231, 176, 52, 133, 174, 145, 161, 96, 140, 163, 282, 89, 81, 194, 213, 112, 186, 214, 160, 8, 157, 233, 123, 234, 154, 9, 238, 164, 66, 187, 116, 242, 155, 165, 48, 247, 70, 122, 253, 95 } } } } }, 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 -0.18", "10 0.32", "11 0.44", "12 -0.14", "13 0.57", "14 0.08", "15 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.56", "21 0.46", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "3 -0.36", "31 0.37", "32 0.15", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.73", "6 0.58", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 7 9 21 cation", "5 2 3 14 17 20 rings", "5 6 7 8 9 21 rings", "6 12 14 15 17 18 19 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 } } }