PC-Compounds ::= { { id { id cid 5736629 }, 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, 51, 52, 53 }, element { f, f, f, o, o, o, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 23, 23, 23, 20, 29, 32, 22, 10, 20, 35, 17, 22, 41, 10, 11, 15, 33, 34, 18, 23, 14, 16, 26, 16, 19, 22, 21, 27, 24, 36, 37, 20, 28, 25, 38, 21, 39, 40, 25, 42, 43, 44, 45, 46, 47, 48, 49, 29, 50, 30, 31, 51, 32, 52, 53 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 17, ltop 8, lbottom 20, right 28, rtop 29, rbottom 50, parity same, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -46876, 10, -4 }, { -29549, 10, -4 }, { -49448, 10, -4 }, { -8284, 10, -4 }, { 33305, 10, -4 }, { -2608, 10, -4 }, { -16554, 10, -4 }, { 1394, 10, -3 }, { -35218, 10, -4 }, { -30524, 10, -4 }, { -40428, 10, -4 }, { 39261, 10, -4 }, { 17333, 10, -4 }, { 33645, 10, -4 }, { -34264, 10, -4 }, { 3101, 10, -3 }, { 7311, 10, -4 }, { -44731, 10, -4 }, { 11529, 10, -4 }, { -6472, 10, -4 }, { 1978, 10, -3 }, { 8535, 10, -4 }, { -41538, 10, -4 }, { -38567, 10, -4 }, { -43799, 10, -4 }, { 54077, 10, -4 }, { 42272, 10, -4 }, { 12303, 10, -4 }, { 2522, 10, -3 }, { 31018, 10, -4 }, { 43704, 10, -4 }, { 44616, 10, -4 }, { -36171, 10, -4 }, { -32045, 10, -4 }, { -14153, 10, -4 }, { -30235, 10, -4 }, { 3563, 10, -3 }, { -48839, 10, -4 }, { 753, 10, -4 }, { 1524, 10, -3 }, { 23075, 10, -4 }, { -37844, 10, -4 }, { -47147, 10, -4 }, { 56842, 10, -4 }, { 58551, 10, -4 }, { 58511, 10, -4 }, { 48717, 10, -4 }, { 3631, 10, -3 }, { 48462, 10, -4 }, { 6269, 10, -4 }, { 26807, 10, -4 }, { 5124, 10, -3 }, { 52235, 10, -4 } }, y { { 3546, 10, -4 }, { -826, 10, -3 }, { -14778, 10, -4 }, { -16622, 10, -4 }, { -23484, 10, -4 }, { 8124, 10, -4 }, { -17285, 10, -4 }, { -6809, 10, -4 }, { -1966, 10, -4 }, { -16227, 10, -4 }, { 3909, 10, -4 }, { 26194, 10, -4 }, { 17198, 10, -4 }, { 38385, 10, -4 }, { 5272, 10, -4 }, { 15479, 10, -4 }, { -18391, 10, -4 }, { 17172, 10, -4 }, { 29146, 10, -4 }, { -17394, 10, -4 }, { 39862, 10, -4 }, { 5793, 10, -4 }, { -3726, 10, -4 }, { 18536, 10, -4 }, { 24486, 10, -4 }, { 24379, 10, -4 }, { 50001, 10, -4 }, { -30751, 10, -4 }, { -33431, 10, -4 }, { -45691, 10, -4 }, { -4316, 10, -3 }, { -29505, 10, -4 }, { -22547, 10, -4 }, { -20701, 10, -4 }, { -17771, 10, -4 }, { 775, 10, -4 }, { 6233, 10, -4 }, { 22005, 10, -4 }, { 30435, 10, -4 }, { 49287, 10, -4 }, { -7784, 10, -4 }, { 24231, 10, -4 }, { 34814, 10, -4 }, { 14206, 10, -4 }, { 31215, 10, -4 }, { 2615, 10, -3 }, { 52847, 10, -4 }, { 58811, 10, -4 }, { 47587, 10, -4 }, { -39366, 10, -4 }, { -55319, 10, -4 }, { -50384, 10, -4 }, { -22864, 10, -4 } }, z { { -27624, 10, -4 }, { -22072, 10, -4 }, { -16201, 10, -4 }, { 24831, 10, -4 }, { -4726, 10, -4 }, { 10487, 10, -4 }, { 3209, 10, -4 }, { 3859, 10, -4 }, { 6891, 10, -4 }, { 6744, 10, -4 }, { -4589, 10, -4 }, { -756, 10, -4 }, { 2212, 10, -4 }, { -455, 10, -3 }, { 18732, 10, -4 }, { 2665, 10, -4 }, { 6866, 10, -4 }, { -4228, 10, -4 }, { -1505, 10, -4 }, { 12697, 10, -4 }, { -4923, 10, -4 }, { 5869, 10, -4 }, { -17378, 10, -4 }, { 19094, 10, -4 }, { 7614, 10, -4 }, { -264, 10, -4 }, { -825, 10, -3 }, { 5024, 10, -4 }, { -469, 10, -4 }, { -2132, 10, -4 }, { -7876, 10, -4 }, { -9253, 10, -4 }, { -142, 10, -4 }, { 16649, 10, -4 }, { -6654, 10, -4 }, { 27763, 10, -4 }, { 5974, 10, -4 }, { -13049, 10, -4 }, { -1895, 10, -4 }, { -7868, 10, -4 }, { -432, 10, -4 }, { 28313, 10, -4 }, { 7898, 10, -4 }, { 2719, 10, -4 }, { 7025, 10, -4 }, { -10116, 10, -4 }, { 13, 10, -3 }, { -10869, 10, -4 }, { -16952, 10, -4 }, { 782, 10, -3 }, { 409, 10, -4 }, { -10661, 10, -4 }, { -13065, 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 "005788B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 796967, 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 { 40599, 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 { "10556698 54 17320099110727834781", "11477941 20 17909003010902017102", "11513181 2 18272934886382929636", "11621639 179 17609209057744020901", "12107698 1 18196664986749339769", "13009979 54 17774433872608399563", "13590594 115 17977955583348133496", "13690498 29 17047975360417001678", "13911987 19 17906172107266413709", "14508225 48 18123753050401404774", "14713325 29 17974298916853962363", "14790565 3 18193850464468260992", "15198563 99 17546176199279537508", "15439362 3 18410016511445551392", "15775530 1 17753362981807873586", "16087824 20 17472712329443377169", "16628084 112 17546446039523249806", "21033648 144 17898005973987858908", "21344244 246 18340481261759400174", "21814621 53 15213593226366687650", "23559900 14 18410862032108743530", "24771293 8 18272079445758813562", "24771750 20 18118993449184669934", "3388396 114 18271517684883975253", "340366 18 17986387798588972023", "4017518 198 18129663140887180382", "4280585 95 18122616163725619546", "4409770 3 17545041962488063216", "46194498 28 18335965529018210951", "5081480 168 18337117743645805030", "508180 173 17759499103173914917", "513202 73 17117486467917544343", "5171179 24 18192984929172320252", "532947 4 18339938090541495586", "5969126 39 17908137682292357686", "7399639 24 17903101136456167571", "9981440 41 18194124250814618008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60915, 10, -2 }, { 1135, 10, -2 }, { 682, 10, -2 }, { 169, 10, -2 }, { 457, 10, -2 }, { 41, 10, -2 }, { 43, 10, -2 }, { 301, 10, -2 }, { 367, 10, -2 }, { -1389, 10, -2 }, { 118, 10, -2 }, { 297, 10, -2 }, { -35, 10, -2 }, { -53, 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 { 1325968, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3325, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 310, 231, 239, 109, 232, 25, 103, 242, 261, 198, 72, 161, 251, 278, 335, 24, 200, 331, 104, 315, 116, 230, 95, 276, 326, 235, 300, 167, 294, 57, 311, 241, 219, 330, 244, 121, 190, 49, 223, 41, 245, 215, 128, 323, 125, 171, 172, 263, 328, 192, 183, 136, 150, 325, 138, 247, 285, 298, 98, 282, 327, 189, 87, 168, 272, 130, 228, 321, 193, 148, 222, 217, 201, 206, 55, 267, 185, 299, 290, 81, 20, 295, 153, 302, 318, 273, 126, 275, 216, 117, 212, 169, 158, 250, 280, 22, 208, 191, 279, 324, 69, 226, 77, 211, 306, 140, 259, 28, 329, 253, 163, 293, 181, 122, 256, 152, 75, 107, 287, 332, 52, 220, 76, 44, 175, 46, 135, 123, 260, 99, 225, 322, 254, 320, 118, 268, 236, 155, 316, 308, 48, 90, 84, 205, 336, 304, 186, 144, 166, 199, 83, 262, 296, 173, 113, 26, 66, 274, 266, 97, 176, 61, 334, 238, 234, 111, 224, 317, 40, 96, 38, 307, 281, 149, 248, 64, 74, 145, 146, 174, 21, 240, 194, 134, 291, 33, 54, 37, 297, 213, 151, 255, 233, 85, 204, 34, 43, 132, 265, 58, 170, 269, 45, 42, 249, 252, 270, 100, 179, 319, 237, 63, 264, 289, 115, 165, 73, 187, 271, 92, 53, 71, 156, 214, 207, 102, 56, 162, 131, 94, 178, 286, 65, 313, 157, 32, 139, 105, 227, 142, 27, 210, 80, 288, 16, 246, 257, 62, 243, 229, 218, 182, 108, 188, 114, 91, 258, 292, 305, 120, 303, 59, 209, 3, 141, 309, 284, 31, 89, 301, 82, 70, 203, 67, 119, 124, 35, 312, 333, 133, 283, 196, 195, 51, 160, 11, 60, 197, 314, 154, 277, 88, 221, 2, 17, 101, 29, 30, 36, 14, 164, 50, 9, 79, 184, 13, 39, 127, 180, 23, 177, 112, 110, 137, 47, 147, 15, 12, 10, 159, 93, 143, 86, 4, 6, 106, 202, 129, 5, 19, 8, 78, 7, 68, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.34", "10 0.44", "11 -0.14", "12 -0.14", "13 0.09", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.62", "21 -0.15", "22 0.54", "23 1.16", "24 -0.15", "25 -0.15", "26 0.14", "27 0.14", "28 -0.11", "29 0.09", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.01", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "5 -0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.73", "8 -0.54", "9 -0.14" } }, { 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 { 9, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 5 29 30 31 32 rings", "6 12 13 14 16 19 21 rings", "6 9 11 15 18 24 25 rings" } } }, count { heavy-atom 32, 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 4 } } }