PC-Compounds ::= { { id { id cid 16363 }, 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 }, element { f, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 15, 21, 10, 11, 12, 7, 13, 15, 15, 16, 42, 8, 9, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 16, 18, 17, 40, 41, 19, 21, 43, 44, 20, 45, 22, 46, 22, 47, 23, 48, 24, 25, 26, 49, 27, 50, 28, 51, 28, 52 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 61202, 10, -4 }, { -17928, 10, -4 }, { 50722, 10, -4 }, { 1611, 10, -4 }, { -32553, 10, -4 }, { -40148, 10, -4 }, { -2413, 10, -3 }, { -11824, 10, -4 }, { -19865, 10, -4 }, { -2343, 10, -4 }, { -1011, 10, -3 }, { 11068, 10, -4 }, { -45819, 10, -4 }, { 23709, 10, -4 }, { -28719, 10, -4 }, { -50421, 10, -4 }, { 3082, 10, -3 }, { -53884, 10, -4 }, { -6319, 10, -3 }, { -66902, 10, -4 }, { 43848, 10, -4 }, { -71502, 10, -4 }, { 4849, 10, -3 }, { 45172, 10, -4 }, { 55912, 10, -4 }, { 49503, 10, -4 }, { 60242, 10, -4 }, { 57038, 10, -4 }, { -29745, 10, -4 }, { -14936, 10, -4 }, { -6323, 10, -4 }, { -15082, 10, -4 }, { -28686, 10, -4 }, { 6192, 10, -4 }, { -7112, 10, -4 }, { -15284, 10, -4 }, { -6928, 10, -4 }, { 6632, 10, -4 }, { 13907, 10, -4 }, { 22009, 10, -4 }, { 30534, 10, -4 }, { -40839, 10, -4 }, { 24167, 10, -4 }, { 33159, 10, -4 }, { -5054, 10, -3 }, { -66707, 10, -4 }, { -73604, 10, -4 }, { -81672, 10, -4 }, { 39469, 10, -4 }, { 58431, 10, -4 }, { 47044, 10, -4 }, { 66098, 10, -4 } }, y { { -38988, 10, -4 }, { -17545, 10, -4 }, { 22166, 10, -4 }, { 22644, 10, -4 }, { -2125, 10, -4 }, { -22964, 10, -4 }, { 9523, 10, -4 }, { 6619, 10, -4 }, { 14494, 10, -4 }, { 18618, 10, -4 }, { 26227, 10, -4 }, { 33792, 10, -4 }, { -2999, 10, -4 }, { 29653, 10, -4 }, { -14541, 10, -4 }, { -15832, 10, -4 }, { 17814, 10, -4 }, { 6335, 10, -4 }, { -1997, 10, -3 }, { 2366, 10, -4 }, { 13983, 10, -4 }, { -10641, 10, -4 }, { -157, 10, -4 }, { -753, 10, -3 }, { -5329, 10, -4 }, { -20765, 10, -4 }, { -18564, 10, -4 }, { -26282, 10, -4 }, { 17587, 10, -4 }, { 4094, 10, -4 }, { -2088, 10, -4 }, { 65, 10, -2 }, { 17587, 10, -4 }, { 15331, 10, -4 }, { 26941, 10, -4 }, { 34934, 10, -4 }, { 28959, 10, -4 }, { 42593, 10, -4 }, { 36762, 10, -4 }, { 27814, 10, -4 }, { 38263, 10, -4 }, { -32563, 10, -4 }, { 9114, 10, -4 }, { 20227, 10, -4 }, { 16363, 10, -4 }, { -29961, 10, -4 }, { 9402, 10, -4 }, { -13422, 10, -4 }, { -3432, 10, -4 }, { 548, 10, -4 }, { -26768, 10, -4 }, { -22867, 10, -4 } }, z { { 32, 10, -3 }, { 12591, 10, -4 }, { -8979, 10, -4 }, { 5431, 10, -4 }, { 1924, 10, -4 }, { 6575, 10, -4 }, { 814, 10, -4 }, { -7783, 10, -4 }, { 14624, 10, -4 }, { -8137, 10, -4 }, { 13537, 10, -4 }, { 4907, 10, -4 }, { -2498, 10, -4 }, { -2654, 10, -4 }, { 7678, 10, -4 }, { 392, 10, -4 }, { 3959, 10, -4 }, { -8668, 10, -4 }, { -27, 10, -2 }, { -11908, 10, -4 }, { -2915, 10, -4 }, { -8957, 10, -4 }, { -2047, 10, -4 }, { 9099, 10, -4 }, { -12431, 10, -4 }, { 9905, 10, -4 }, { -11624, 10, -4 }, { -456, 10, -4 }, { -4038, 10, -4 }, { -17997, 10, -4 }, { -4006, 10, -4 }, { 20411, 10, -4 }, { 20367, 10, -4 }, { -14126, 10, -4 }, { -13478, 10, -4 }, { 9296, 10, -4 }, { 23672, 10, -4 }, { 78, 10, -4 }, { 15082, 10, -4 }, { -13311, 10, -4 }, { -2466, 10, -4 }, { 9721, 10, -4 }, { 3799, 10, -4 }, { 14393, 10, -4 }, { -11015, 10, -4 }, { -425, 10, -4 }, { -16781, 10, -4 }, { -11601, 10, -4 }, { 1737, 10, -3 }, { -21206, 10, -4 }, { 18615, 10, -4 }, { -19694, 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 "00003FEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710244, 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 { 40698, 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 { "10254770 206 18264471932969495818", "10622 236 18341333305924383984", "10673678 19 7925638816451770157", "117089 54 18055644919553489438", "11796584 16 17968652855878324361", "12124843 1 18114188514647200070", "12166972 35 18259989266558083860", "12760667 363 18343303652114778233", "13533116 47 18342175617509138232", "1361 87 17969241030565409746", "13782708 43 18339073904466523437", "13885169 86 8502368944919567446", "13911852 28 18412825780812873372", "14251764 75 8862649206138659414", "14866123 147 18197222447212823977", "14910302 57 18114452422727426980", "14931854 50 18114754767714911686", "15183329 4 18187079564078394057", "15475509 8 17312817165713735893", "155225 6 9367050182513958342", "15803439 3 16813525839148997932", "16067689 134 18047751495270197205", "18393751 57 10231757803870318421", "19304671 126 13118294633809970798", "19958102 18 18186792596002074933", "20028762 73 18271525304361641278", "208703 8 18339638916026027582", "21279426 13 18334568049723041149", "21315764 119 17967531289936348781", "21585483 132 17843946264658476583", "21641784 216 14851868245633946997", "21703447 108 18201152260790111904", "2215653 11 18336824290327253605", "23559900 14 18337385071665354513", "2748736 6 8502367798337463518", "3004659 81 18186799188734390128", "345986 75 17704078408216602504", "3472631 163 11241975871523792952", "3729539 64 18409445912566293451", "397830 11 10591759930974855245", "404807 14 18190744124321399027", "42767 28 18113059324594714826", "437795 70 16733261266233717061", "437815 12 18412261739869251925", "46194498 28 17531806990727503692", "5364581 5 10087638222031661247", "5951187 136 10809348798423870322", "6695519 79 17187307088168407697", "6697151 62 18058710481987586285", "7970288 3 18266741282203602954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54227, 10, -2 }, { 1961, 10, -2 }, { 395, 10, -2 }, { 122, 10, -2 }, { 307, 10, -2 }, { 16, 10, -2 }, { -7, 10, -2 }, { -1645, 10, -2 }, { 607, 10, -2 }, { -51, 10, -1 }, { -68, 10, -2 }, { -1, 10, -2 }, { 7, 10, -2 }, { -15, 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 { 1170239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2985, 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, 240, 52, 331, 172, 48, 459, 356, 136, 286, 126, 261, 87, 99, 353, 29, 151, 497, 481, 441, 134, 76, 249, 137, 135, 3, 413, 479, 7, 483, 492, 191, 19, 180, 363, 278, 58, 2, 461, 364, 33, 18, 157, 156, 327, 192, 429, 16, 326, 213, 280, 339, 14, 129, 69, 380, 435, 25, 265, 470, 55, 195, 51, 262, 34, 409, 174, 291, 312, 242, 17, 474, 223, 54, 171, 38, 354, 444, 415, 487, 173, 350, 35, 78, 336, 229, 389, 164, 318, 485, 28, 419, 385, 443, 302, 207, 198, 125, 431, 368, 95, 10, 203, 167, 32, 97, 208, 217, 57, 408, 493, 59, 22, 114, 36, 224, 12, 246, 245, 65, 146, 391, 15, 433, 150, 68, 85, 507, 511, 4, 231, 228, 491, 466, 214, 237, 194, 253, 288, 190, 9, 123, 264, 43, 27, 355, 159, 436, 153, 6, 293, 60, 239, 347, 342, 8, 424, 236, 140, 425, 5, 42, 290, 314, 40, 20, 375 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 0.27", "11 0.27", "12 0.27", "13 0.12", "15 0.69", "16 0.12", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.42", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.57", "4 -0.81", "42 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "6 -0.55", "7 0.3" } }, { 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 { 72, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "5 5 6 13 15 16 rings", "6 13 16 18 19 20 22 rings", "6 23 24 25 26 27 28 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }