PC-Compounds ::= { { id { id cid 9566278 }, 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 }, element { cl, f, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 28 }, aid2 { 17, 18, 9, 16, 10, 20, 24, 27, 20, 12, 12, 13, 25, 25, 37, 38, 27, 14, 15, 16, 20, 17, 18, 19, 21, 22, 29, 30, 31, 23, 32, 23, 33, 34, 25, 26, 28, 35, 28, 36 }, order { single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single } }, stereo { planar { left 10, ltop -1, lbottom 4, right 25, rtop 24, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { -2548, 10, -3 }, { -25366, 10, -4 }, { -51337, 10, -4 }, { -6189, 10, -4 }, { 38713, 10, -4 }, { -13018, 10, -4 }, { 73565, 10, -4 }, { 60371, 10, -4 }, { -46748, 10, -4 }, { 6669, 10, -4 }, { 13651, 10, -4 }, { 61918, 10, -4 }, { -33428, 10, -4 }, { -29075, 10, -4 }, { -25256, 10, -4 }, { -4072, 10, -3 }, { -21116, 10, -4 }, { -21482, 10, -4 }, { -43852, 10, -4 }, { -15818, 10, -4 }, { -13204, 10, -4 }, { -13569, 10, -4 }, { -9432, 10, -4 }, { 29659, 10, -4 }, { 1558, 10, -3 }, { 35115, 10, -4 }, { 5076, 10, -3 }, { 49088, 10, -4 }, { -54658, 10, -4 }, { -39661, 10, -4 }, { -39687, 10, -4 }, { -9879, 10, -4 }, { -10622, 10, -4 }, { -326, 10, -3 }, { 30037, 10, -4 }, { 56915, 10, -4 }, { 21347, 10, -4 }, { 4291, 10, -4 } }, y { { -12385, 10, -4 }, { -12628, 10, -4 }, { 11214, 10, -4 }, { 8022, 10, -4 }, { -1602, 10, -4 }, { 30073, 10, -4 }, { 1263, 10, -4 }, { -16281, 10, -4 }, { -1902, 10, -4 }, { 13608, 10, -4 }, { -9423, 10, -4 }, { -3711, 10, -4 }, { -9, 10, -2 }, { 12462, 10, -4 }, { -12757, 10, -4 }, { 19675, 10, -4 }, { -18746, 10, -4 }, { -18248, 10, -4 }, { 34031, 10, -4 }, { 17874, 10, -4 }, { -30229, 10, -4 }, { -29729, 10, -4 }, { -3572, 10, -3 }, { 8267, 10, -4 }, { 4172, 10, -4 }, { 20585, 10, -4 }, { 4681, 10, -4 }, { 18334, 10, -4 }, { 35781, 10, -4 }, { 38857, 10, -4 }, { 38911, 10, -4 }, { -35019, 10, -4 }, { -33997, 10, -4 }, { -44652, 10, -4 }, { 30122, 10, -4 }, { 2579, 10, -3 }, { -16036, 10, -4 }, { -1321, 10, -3 } }, z { { -27347, 10, -4 }, { 23835, 10, -4 }, { 143, 10, -4 }, { 108, 10, -4 }, { 33, 10, -4 }, { 144, 10, -4 }, { -125, 10, -4 }, { -4, 10, -4 }, { 97, 10, -4 }, { 107, 10, -4 }, { 43, 10, -4 }, { -57, 10, -4 }, { 8, 10, -3 }, { 113, 10, -4 }, { 36, 10, -4 }, { 152, 10, -4 }, { -11862, 10, -4 }, { 12291, 10, -4 }, { 201, 10, -4 }, { 112, 10, -4 }, { -11505, 10, -4 }, { 12648, 10, -4 }, { 749, 10, -4 }, { 35, 10, -4 }, { 103, 10, -4 }, { -26, 10, -4 }, { -33, 10, -4 }, { -71, 10, -4 }, { 223, 10, -4 }, { 9085, 10, -4 }, { -8665, 10, -4 }, { -2068, 10, -3 }, { 22189, 10, -4 }, { 103, 10, -3 }, { -38, 10, -4 }, { -126, 10, -4 }, { 3, 10, -4 }, { 57, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0091F84600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576097, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55915, 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 { "10411042 1 17978511163655392695", "10483366 6 18128801119091630095", "107951 10 17967817124268084635", "11315181 36 17846501443776299832", "11370993 144 18335136518741184006", "11405975 8 18410291450003919648", "11524674 6 17632855309191390854", "12788726 201 18129942261061647200", "138480 1 17473825018214932979", "14659021 117 18054768844301808082", "15042514 8 18192155004637173099", "15131766 46 16011024122719588548", "16719943 64 18409448064060396826", "17844677 252 18265341771336460564", "18927931 339 18338524144189005686", "20554085 129 17984396591547645481", "21065198 57 18338517551377672656", "21133410 171 17260687240804168494", "21133410 52 15607635550888960036", "23559900 14 18411133675969097776", "23728640 28 18339926025688217243", "249057 3 18408604756085681276", "3298306 158 18268149760181179447", "3383291 50 18336543927863637283", "338550 245 18335707122479190686", "3411729 13 18052545362041293241", "4015057 19 18058996414918667681", "4073 2 18261394499133969784", "484985 159 18261104240095219699", "497634 4 16806458083103553406", "5104073 3 18337668715790415520", "5265222 85 18339933705332128060", "5364581 5 17982997136795023192", "559249 180 18409444748566742040", "59755656 520 18113614582039830899", "6138700 20 18410291415691407071", "633830 44 17603865663218434056", "70251023 43 17474942607355276783", "7288768 16 17967533445946848691", "9981440 41 18335991874389562107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51568, 10, -2 }, { 1277, 10, -2 }, { 388, 10, -2 }, { 128, 10, -2 }, { 2565, 10, -2 }, { 66, 10, -2 }, { 36, 10, -2 }, { -434, 10, -2 }, { 14, 10, -2 }, { -395, 10, -2 }, { -14, 10, -2 }, { -158, 10, -2 }, { 112, 10, -2 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1124794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2825, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 304, 13, 296, 270, 290, 227, 107, 177, 82, 85, 188, 231, 301, 157, 153, 263, 225, 34, 156, 234, 185, 14, 282, 309, 246, 179, 154, 71, 175, 278, 245, 159, 25, 143, 284, 195, 293, 155, 43, 273, 50, 277, 87, 199, 108, 264, 165, 303, 247, 129, 178, 60, 203, 76, 214, 207, 89, 219, 258, 99, 92, 173, 288, 61, 226, 36, 135, 276, 267, 10, 171, 272, 289, 53, 287, 251, 182, 286, 299, 243, 122, 194, 5, 249, 141, 169, 84, 52, 250, 298, 204, 144, 252, 142, 242, 275, 236, 78, 261, 237, 100, 254, 307, 116, 220, 260, 268, 91, 31, 112, 256, 17, 80, 241, 4, 257, 202, 308, 86, 6, 16, 121, 81, 150, 291, 118, 210, 72, 190, 181, 51, 294, 103, 239, 26, 94, 271, 201, 127, 198, 7, 41, 172, 102, 222, 46, 88, 75, 262, 117, 48, 123, 29, 205, 187, 96, 259, 279, 132, 11, 215, 137, 197, 209, 166, 186, 54, 140, 295, 56, 285, 119, 221, 310, 138, 133, 110, 19, 23, 114, 90, 30, 44, 240, 193, 8, 189, 160, 21, 281, 164, 229, 57, 63, 74, 152, 136, 45, 64, 233, 161, 306, 149, 145, 168, 70, 15, 9, 174, 218, 183, 266, 238, 191, 170, 139, 146, 224, 208, 40, 47, 93, 66, 163, 131, 147, 265, 111, 130, 192, 162, 98, 126, 12, 83, 18, 158, 151, 115, 184, 113, 280, 206, 248, 2, 101, 300, 128, 212, 97, 125, 22, 77, 196, 79, 104, 33, 274, 59, 292, 38, 95, 134, 211, 302, 228, 120, 37, 3, 124, 20, 24, 223, 65, 69, 28, 167, 216, 55, 58, 73, 35, 39, 180, 230, 235, 62, 255, 148, 32, 68, 42, 200, 27, 269, 253, 106, 176, 244, 283, 49, 305, 105, 297, 232, 109, 213, 217 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 -0.51", "11 -0.85", "12 0.96", "13 0.23", "14 -0.09", "15 0.05", "16 -0.04", "17 0.18", "18 0.19", "19 0.18", "2 -0.19", "20 0.81", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.05", "25 0.58", "26 -0.15", "27 0.22", "28 -0.15", "3 -0.02", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "4 -0.09", "5 -0.28", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 acceptor", "3 10 11 25 cation", "5 3 9 13 14 16 rings", "5 5 24 26 27 28 rings", "6 15 17 18 21 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }