PC-Compounds ::= { { id { id cid 2719 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21 }, aid2 { 22, 8, 10, 11, 7, 12, 30, 17, 19, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 29, 31, 32, 33, 14, 34, 35, 15, 36, 37, 13, 16, 17, 18, 38, 39, 40, 41, 42, 43, 19, 44, 20, 21, 45, 46, 22, 47, 22, 48 }, order { single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 5, bottom 9, below 27, parity any, 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 }, conformers { { x { { 56865, 10, -4 }, { -34381, 10, -4 }, { 243, 10, -4 }, { 23431, 10, -4 }, { -23561, 10, -4 }, { -26376, 10, -4 }, { -11696, 10, -4 }, { -37816, 10, -4 }, { -1451, 10, -3 }, { -22352, 10, -4 }, { -45529, 10, -4 }, { 8066, 10, -4 }, { 19736, 10, -4 }, { -18274, 10, -4 }, { -58132, 10, -4 }, { 4406, 10, -4 }, { 27133, 10, -4 }, { 23891, 10, -4 }, { 12278, 10, -4 }, { 38547, 10, -4 }, { 35346, 10, -4 }, { 42681, 10, -4 }, { -2168, 10, -3 }, { -32508, 10, -4 }, { -17438, 10, -4 }, { -29717, 10, -4 }, { -10261, 10, -4 }, { -46593, 10, -4 }, { -40056, 10, -4 }, { 2277, 10, -4 }, { -6502, 10, -4 }, { -23918, 10, -4 }, { -14978, 10, -4 }, { -23645, 10, -4 }, { -13726, 10, -4 }, { -47567, 10, -4 }, { -43335, 10, -4 }, { -18115, 10, -4 }, { -24764, 10, -4 }, { -8146, 10, -4 }, { -56178, 10, -4 }, { -62926, 10, -4 }, { -65486, 10, -4 }, { -4262, 10, -4 }, { 18545, 10, -4 }, { 9784, 10, -4 }, { 4437, 10, -3 }, { 38419, 10, -4 } }, y { { 16202, 10, -4 }, { 11166, 10, -4 }, { -1899, 10, -3 }, { 6111, 10, -4 }, { -15882, 10, -4 }, { -1008, 10, -3 }, { -25616, 10, -4 }, { 41, 10, -4 }, { -37668, 10, -4 }, { 17991, 10, -4 }, { 20603, 10, -4 }, { -1068, 10, -3 }, { -4264, 10, -4 }, { 29196, 10, -4 }, { 13723, 10, -4 }, { -8402, 10, -4 }, { 4068, 10, -4 }, { -6173, 10, -4 }, { -82, 10, -4 }, { 10249, 10, -4 }, { 133, 10, -4 }, { 8352, 10, -4 }, { -7804, 10, -4 }, { -21112, 10, -4 }, { -6068, 10, -4 }, { -18198, 10, -4 }, { -29675, 10, -4 }, { -5438, 10, -4 }, { 3494, 10, -4 }, { -19839, 10, -4 }, { -45083, 10, -4 }, { -42531, 10, -4 }, { -35055, 10, -4 }, { 2195, 10, -3 }, { 1128, 10, -3 }, { 25538, 10, -4 }, { 28414, 10, -4 }, { 25869, 10, -4 }, { 37965, 10, -4 }, { 3257, 10, -3 }, { 7465, 10, -4 }, { 7651, 10, -4 }, { 21285, 10, -4 }, { -12833, 10, -4 }, { -12511, 10, -4 }, { 1916, 10, -4 }, { 16716, 10, -4 }, { -1462, 10, -4 } }, z { { 14891, 10, -4 }, { 2312, 10, -4 }, { 2448, 10, -4 }, { -2192, 10, -3 }, { -2345, 10, -4 }, { 1157, 10, -3 }, { -2376, 10, -4 }, { 11095, 10, -4 }, { 6538, 10, -4 }, { 7109, 10, -4 }, { 1347, 10, -4 }, { -5369, 10, -4 }, { -486, 10, -4 }, { -2307, 10, -4 }, { -3618, 10, -4 }, { -18716, 10, -4 }, { -9136, 10, -4 }, { 12801, 10, -4 }, { -26416, 10, -4 }, { -4102, 10, -4 }, { 17573, 10, -4 }, { 9107, 10, -4 }, { -9482, 10, -4 }, { -5964, 10, -4 }, { 16419, 10, -4 }, { 18158, 10, -4 }, { -1246, 10, -3 }, { 7513, 10, -4 }, { 21272, 10, -4 }, { 12316, 10, -4 }, { 5496, 10, -4 }, { 3751, 10, -4 }, { 17161, 10, -4 }, { 1726, 10, -3 }, { 7267, 10, -4 }, { 10934, 10, -4 }, { -6003, 10, -4 }, { -12743, 10, -4 }, { -1452, 10, -4 }, { 179, 10, -4 }, { -12395, 10, -4 }, { 4123, 10, -4 }, { -6602, 10, -4 }, { -2346, 10, -3 }, { 19802, 10, -4 }, { -36786, 10, -4 }, { -10656, 10, -4 }, { 27874, 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 "00000A9F00000002" }, { 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 { 600605, 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 { 30477, 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 { "10498660 4 18340218410008213429", "11370993 70 18263078817170811233", "11640471 11 17750532804274918423", "11725454 13 17704064110238610494", "11796584 16 10810990399222569928", "12596602 18 17530970236629664784", "12633257 1 18408597076262078232", "12788726 201 17681010783204928331", "12969540 114 15840993394580509200", "13009979 54 17751644492573211762", "13103583 49 16226049993751162353", "13402501 40 18131346427472917201", "13583140 156 17773875471173258554", "13965767 371 17968653804986663325", "14178342 30 18188776183587861242", "14251764 30 10159398986437888341", "14739800 52 17903923601962430116", "14957384 54 18335702775307693960", "15209294 21 18261385693955036714", "15527383 91 15646774479027721868", "20511986 3 17531237404986130333", "20715895 44 17315630696063675125", "20739085 24 16660649570465340326", "21304303 282 18269255994034985767", "21427221 339 17821452369618904238", "22749437 52 18044103358627729861", "23557571 272 18128837389208982311", "23559900 14 18267322957391242847", "238 59 15985102994413276482", "2838139 119 17632003204701841408", "341906 21 18410862078783651741", "3797600 57 16738946974115389955", "427121 178 18270685255369466397", "484985 159 13841362032423437944", "7064713 232 18261395499054598253", "9981440 41 18261959553315463387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43968, 10, -2 }, { 1027, 10, -2 }, { 31, 10, -1 }, { 188, 10, -2 }, { 43, 10, -2 }, { 147, 10, -2 }, { -101, 10, -2 }, { -829, 10, -2 }, { 388, 10, -2 }, { 331, 10, -2 }, { 55, 10, -2 }, { -182, 10, -2 }, { 4, 10, -2 }, { 77, 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 { 897579, 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 { 2557, 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 { 2, 120, 121, 189, 185, 119, 279, 323, 41, 293, 125, 89, 308, 319, 292, 260, 159, 136, 104, 24, 33, 263, 287, 58, 139, 207, 283, 231, 85, 142, 138, 197, 324, 148, 137, 66, 291, 238, 211, 17, 101, 193, 169, 91, 165, 64, 164, 257, 56, 268, 270, 32, 6, 67, 224, 49, 190, 191, 255, 178, 133, 202, 97, 10, 205, 35, 29, 52, 251, 176, 130, 15, 183, 147, 212, 18, 40, 60, 182, 254, 84, 47, 37, 78, 160, 113, 141, 75, 140, 4, 156, 110, 135, 196, 108, 83, 188, 19, 13, 155, 296, 318, 235, 96, 88, 241, 266, 290, 1, 62, 61, 55, 310, 262, 282, 8, 74, 201, 77, 162, 168, 179, 295, 90, 322, 150, 210, 23, 246, 229, 184, 256, 217, 9, 274, 152, 27, 303, 271, 82, 236, 247, 240, 225, 34, 20, 284, 175, 127, 281, 320, 158, 14, 123, 93, 316, 272, 239, 126, 131, 118, 69, 81, 307, 109, 220, 163, 321, 44, 216, 223, 194, 213, 26, 203, 98, 234, 132, 145, 228, 171, 105, 73, 289, 232, 301, 3, 161, 300, 57, 253, 209, 124, 252, 258, 11, 134, 31, 195, 312, 153, 244, 298, 43, 38, 100, 242, 177, 313, 286, 39, 87, 94, 54, 122, 86, 180, 71, 103, 200, 299, 114, 305, 297, 70, 53, 215, 50, 277, 186, 259, 48, 111, 302, 128, 173, 280, 28, 306, 314, 264, 157, 230, 92, 181, 199, 95, 218, 12, 167, 227, 72, 63, 79, 143, 7, 76, 198, 304, 170, 214, 149, 237, 245, 68, 102, 276, 5, 204, 59, 144, 187, 317, 309, 315, 269, 51, 267, 222, 112, 233, 219, 65, 249, 146, 46, 16, 106, 261, 115, 250, 22, 248, 151, 172, 273, 174, 80, 99, 208, 243, 206, 21, 45, 192, 25, 221, 275, 30, 166, 117, 226, 107, 294, 285, 116, 42, 278, 129, 154, 36, 265, 288, 311 } } } } }, 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 { "22", "1 -0.18", "10 0.27", "11 0.27", "12 0.1", "16 -0.15", "17 0.31", "18 -0.15", "19 0.16", "2 -0.81", "20 -0.15", "21 -0.15", "22 0.18", "3 -0.87", "30 0.4", "4 -0.62", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "7 0.37", "8 0.27" } }, { 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 { 8, 10, 0 } }, { 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 { "6", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 13 17 18 20 21 22 rings", "6 4 12 13 16 17 19 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }