PC-Compounds ::= { { id { id cid 169132 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 15, 16, 10, 15, 11, 16, 7, 8, 11, 12, 7, 9, 13, 14, 17, 18, 10, 19, 20, 10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { double, double, single, double, single, 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, single, single } }, stereo { tetrahedral { center 5, above 7, top 8, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 9, below 23, 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 }, conformers { { x { { 45593, 10, -4 }, { -52854, 10, -4 }, { 28527, 10, -4 }, { -31789, 10, -4 }, { -7544, 10, -4 }, { 5834, 10, -4 }, { -7579, 10, -4 }, { 4643, 10, -4 }, { 17368, 10, -4 }, { 17862, 10, -4 }, { -20412, 10, -4 }, { -7892, 10, -4 }, { 9029, 10, -4 }, { 4508, 10, -4 }, { 37024, 10, -4 }, { -42317, 10, -4 }, { -10759, 10, -4 }, { -15272, 10, -4 }, { 5281, 10, -4 }, { 3197, 10, -4 }, { 16313, 10, -4 }, { 26979, 10, -4 }, { 19837, 10, -4 }, { -20616, 10, -4 }, { -20593, 10, -4 }, { -10437, 10, -4 }, { -15263, 10, -4 }, { 1736, 10, -4 }, { 17647, 10, -4 }, { 11531, 10, -4 }, { 565, 10, -4 }, { -3566, 10, -4 }, { 2302, 10, -4 }, { 13776, 10, -4 } }, y { { 18823, 10, -4 }, { 10759, 10, -4 }, { 1045, 10, -3 }, { 3115, 10, -4 }, { 3454, 10, -4 }, { -19287, 10, -4 }, { -11578, 10, -4 }, { 10593, 10, -4 }, { -11035, 10, -4 }, { 3363, 10, -4 }, { 9887, 10, -4 }, { 5564, 10, -4 }, { -23208, 10, -4 }, { -32476, 10, -4 }, { 14612, 10, -4 }, { 6964, 10, -4 }, { -12241, 10, -4 }, { -16954, 10, -4 }, { 20899, 10, -4 }, { 11474, 10, -4 }, { -10838, 10, -4 }, { -15981, 10, -4 }, { 3241, 10, -4 }, { 8929, 10, -4 }, { 20634, 10, -4 }, { 15941, 10, -4 }, { -91, 10, -3 }, { 364, 10, -3 }, { -29977, 10, -4 }, { -1467, 10, -3 }, { -28407, 10, -4 }, { -3871, 10, -3 }, { -30566, 10, -4 }, { -38312, 10, -4 } }, z { { 5195, 10, -4 }, { -4682, 10, -4 }, { -8589, 10, -4 }, { 2562, 10, -4 }, { 2251, 10, -4 }, { -408, 10, -4 }, { -1587, 10, -4 }, { -3964, 10, -4 }, { -649, 10, -3 }, { -1382, 10, -4 }, { -3411, 10, -4 }, { 17499, 10, -4 }, { 14135, 10, -4 }, { -8369, 10, -4 }, { -1676, 10, -4 }, { -1084, 10, -4 }, { -121, 10, -2 }, { 4119, 10, -4 }, { -223, 10, -4 }, { -14827, 10, -4 }, { -17433, 10, -4 }, { -4542, 10, -4 }, { 9422, 10, -4 }, { -14361, 10, -4 }, { -1095, 10, -4 }, { 19978, 10, -4 }, { 22375, 10, -4 }, { 22255, 10, -4 }, { 14543, 10, -4 }, { 20431, 10, -4 }, { 18762, 10, -4 }, { -436, 10, -3 }, { -18932, 10, -4 }, { -7954, 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 "000294AC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 431051, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "12119455 92 18186795906957603756", "12532896 13 18337392755103189454", "12592029 89 18187642479650653674", "13083527 12 18044638815920418243", "13380535 76 18335707160400620946", "14817 1 15184104547426054938", "15061688 2 18409167748666541288", "15775835 57 18409166645007587304", "15852999 172 18187098255469884010", "15906896 17 17973168614758848882", "16945 1 18053123747373621798", "17539 30 17696747040707737830", "187816 3 17846503663852417944", "19765921 60 18413385453568948402", "19784866 34 18343585144387363769", "204376 136 18410298055125498588", "20645476 183 17387716009387345390", "20645477 70 18337671889575730111", "20820808 20 18413670192841999899", "21054139 6 18269260426430055583", "212916 134 18269538576891218824", "21452121 103 17969212352962953717", "21499 59 18411699902465075037", "21524375 3 18408605881176630404", "22182313 1 18195273163103978086", "228727 97 17489315148290346705", "23402539 116 18342450499837585276", "23419403 2 17616870596072652498", "23557571 272 16226611750310155269", "23559900 14 16806181951140128938", "2748010 2 18194149445256637230", "298252 57 18335984263227153768", "3060560 45 18410577275180991348", "3071541 37 18335146349456957878", "33824 294 18335703810732240599", "366044 4 18410292548993125884", "394222 165 18335698317136857754", "4072396 5 18187069642403299096", "42630746 31 18411135801507819551", "4340502 62 18409452492482440987", "474229 33 18265899232005107947", "5104073 3 18116439146603989441", "53917941 68 18198605821407059828", "58051976 378 18411982468527262549", "5845 1 7869165670503929542", "7364860 26 18267867181471960358", "81228 2 17543619185703800986", "81539 233 18260267430109669199", "84936 182 18129665188405354584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30757, 10, -2 }, { 688, 10, -2 }, { 271, 10, -2 }, { 11, 10, -1 }, { 523, 10, -2 }, { 244, 10, -2 }, { 45, 10, -2 }, { -628, 10, -2 }, { -84, 10, -2 }, { -204, 10, -2 }, { -18, 10, -2 }, { -11, 10, -2 }, { 26, 10, -2 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 620394, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1773, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 207, 158, 172, 127, 92, 55, 135, 244, 143, 109, 222, 87, 19, 26, 171, 191, 259, 221, 208, 250, 224, 15, 166, 190, 223, 265, 89, 266, 182, 226, 163, 273, 142, 49, 270, 38, 225, 253, 228, 85, 136, 230, 211, 209, 193, 138, 21, 84, 206, 194, 242, 198, 173, 75, 146, 169, 27, 104, 122, 238, 67, 212, 183, 213, 151, 263, 139, 204, 239, 233, 189, 165, 96, 126, 7, 157, 116, 237, 235, 93, 179, 192, 164, 69, 130, 18, 199, 16, 78, 245, 196, 98, 5, 60, 262, 6, 95, 76, 205, 20, 79, 12, 131, 219, 258, 132, 125, 246, 268, 113, 51, 220, 232, 23, 100, 227, 117, 186, 218, 170, 58, 174, 247, 231, 243, 115, 70, 57, 149, 176, 134, 184, 77, 195, 187, 162, 61, 59, 65, 216, 210, 257, 106, 234, 254, 35, 154, 40, 83, 188, 160, 133, 185, 252, 141, 33, 159, 50, 148, 64, 150, 37, 236, 52, 215, 201, 103, 10, 255, 180, 74, 36, 91, 177, 161, 140, 217, 168, 120, 101, 41, 121, 32, 54, 63, 264, 71, 56, 88, 271, 178, 47, 240, 25, 1, 43, 90, 128, 102, 4, 94, 24, 108, 152, 48, 260, 72, 200, 175, 272, 248, 99, 53, 66, 267, 167, 256, 123, 22, 86, 45, 202, 44, 269, 29, 31, 80, 145, 34, 62, 147, 39, 124, 97, 112, 68, 144, 129, 13, 82, 197, 137, 251, 14, 156, 181, 114, 249, 111, 81, 9, 46, 17, 119, 2, 110, 30, 42, 203, 261, 107, 241, 153, 105, 11, 118, 229, 28, 8, 214, 73, 155 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.49", "10 0.25", "11 0.25", "15 0.79", "16 0.79", "2 -0.49", "3 -0.55", "4 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 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 { "4", "1 3 acceptor", "1 4 acceptor", "3 6 13 14 hydrophobe", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }