PC-Compounds ::= { { id { id cid 46093 }, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 16, 16, 16 }, aid2 { 12, 15, 15, 5, 10, 11, 15, 16, 31, 6, 7, 17, 8, 9, 18, 19, 20, 12, 21, 13, 22, 23, 24, 25, 26, 27, 28, 14, 14, 29, 30, 32, 33, 34 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 17, 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 { { -2124, 10, -3 }, { -24171, 10, -4 }, { 26638, 10, -4 }, { -40004, 10, -4 }, { 27104, 10, -4 }, { 14265, 10, -4 }, { 30198, 10, -4 }, { 2377, 10, -4 }, { 14756, 10, -4 }, { 39117, 10, -4 }, { 24121, 10, -4 }, { -9437, 10, -4 }, { 2945, 10, -4 }, { -9152, 10, -4 }, { -28214, 10, -4 }, { -49303, 10, -4 }, { 35403, 10, -4 }, { 2875, 10, -3 }, { 40599, 10, -4 }, { 23668, 10, -4 }, { 205, 10, -3 }, { 24105, 10, -4 }, { 40122, 10, -4 }, { 47963, 10, -4 }, { 39253, 10, -4 }, { 3157, 10, -3 }, { 14138, 10, -4 }, { 24396, 10, -4 }, { 3163, 10, -4 }, { -18317, 10, -4 }, { -42265, 10, -4 }, { -58927, 10, -4 }, { -50452, 10, -4 }, { -45775, 10, -4 } }, y { { -4119, 10, -4 }, { 7065, 10, -4 }, { 13902, 10, -4 }, { 8668, 10, -4 }, { 746, 10, -4 }, { -6982, 10, -4 }, { 2329, 10, -4 }, { -1865, 10, -4 }, { -18962, 10, -4 }, { 21158, 10, -4 }, { 12547, 10, -4 }, { -8981, 10, -4 }, { -26076, 10, -4 }, { -21088, 10, -4 }, { 4246, 10, -4 }, { 17411, 10, -4 }, { -5072, 10, -4 }, { -7199, 10, -4 }, { 5238, 10, -4 }, { 9671, 10, -4 }, { 7563, 10, -4 }, { -22954, 10, -4 }, { 24367, 10, -4 }, { 15355, 10, -4 }, { 30465, 10, -4 }, { 6206, 10, -4 }, { 8609, 10, -4 }, { 22385, 10, -4 }, { -35501, 10, -4 }, { -26684, 10, -4 }, { 5615, 10, -4 }, { 12281, 10, -4 }, { 26466, 10, -4 }, { 20018, 10, -4 } }, z { { -8879, 10, -4 }, { 11294, 10, -4 }, { 2706, 10, -4 }, { -5586, 10, -4 }, { -3667, 10, -4 }, { -1386, 10, -4 }, { -18572, 10, -4 }, { -6255, 10, -4 }, { 5502, 10, -4 }, { 369, 10, -4 }, { 17048, 10, -4 }, { -4161, 10, -4 }, { 7595, 10, -4 }, { 2764, 10, -4 }, { 52, 10, -4 }, { 1175, 10, -4 }, { 616, 10, -4 }, { -23818, 10, -4 }, { -20386, 10, -4 }, { -23438, 10, -4 }, { -11644, 10, -4 }, { 9322, 10, -4 }, { -10048, 10, -4 }, { 3241, 10, -4 }, { 6173, 10, -4 }, { 22002, 10, -4 }, { 19208, 10, -4 }, { 21891, 10, -4 }, { 12988, 10, -4 }, { 4424, 10, -4 }, { -15001, 10, -4 }, { 1853, 10, -4 }, { -4831, 10, -4 }, { 11181, 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 "0000B40D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 458301, 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 { "10498660 4 18411701002045755117", "10980938 120 18261108518066496471", "11221954 11 17770487952666959904", "11543360 7 16844713339992958557", "12202030 40 11026331984625444038", "122479 349 18338797917640416988", "12532896 13 18336547217528711798", "12633257 1 15357698621147007697", "13140716 1 18187359917836902506", "13294875 104 18342165653564553594", "13464514 151 18272094915813872456", "13764800 53 18263933304797776986", "13878862 14 17828465983132781765", "13965767 371 17894898655549062972", "14123255 52 18409166619053271149", "15342816 4 11024109836854793236", "15775835 57 18412261722831547773", "16945 1 18338237042462674414", "17834072 32 18264771137191135676", "17868525 174 17251453194049790137", "1798214 55 18408042913885337869", "18186145 218 18273224088010956517", "20510252 161 17977105987267048442", "20559304 39 18125715686745493387", "20653085 51 17703242774746674223", "20671657 1 18337670806606128978", "20671657 53 11600004323642978151", "20871998 22 9367347032961392134", "21041028 32 17760357799873857874", "21296965 67 10231755569911921511", "21524375 3 18412824672595337887", "22854114 111 18337668616446484537", "23500284 214 18337111271203955344", "23557571 272 17842281646596935798", "23558518 356 18042405905679479466", "25 1 18341617014183517398", "276578 36 18260268529595104926", "305870 269 18334568058054603890", "4028521 119 18202566198061276681", "449060 62 18261681359377099285", "474 4 18409726266277140089", "6333272 397 18335700602302045089", "633830 44 18343019969651309533", "6442390 28 18263940967368112387", "7364860 26 18268708299214263246", "7808743 9 18190182480386903620", "81228 2 17756432916903799450", "84936 182 18268987596816258081", "8988823 20 13984670299682058463" } }, { 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 }, { 733, 10, -2 }, { 247, 10, -2 }, { 125, 10, -2 }, { 652, 10, -2 }, { 88, 10, -2 }, { -3, 10, -2 }, { -695, 10, -2 }, { -52, 10, -2 }, { -43, 10, -2 }, { 74, 10, -2 }, { -9, 10, -1 }, { -22, 10, -2 }, { 14, 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 { 625282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 179, 10, 0 } } } } }, 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 { 1, 96, 126, 182, 180, 49, 212, 201, 228, 253, 155, 154, 226, 87, 160, 222, 209, 144, 74, 33, 198, 203, 177, 178, 82, 187, 192, 103, 138, 162, 84, 169, 191, 174, 142, 57, 242, 246, 60, 63, 196, 99, 205, 71, 240, 249, 252, 67, 6, 119, 51, 89, 230, 38, 62, 193, 44, 128, 121, 158, 229, 107, 214, 101, 150, 188, 45, 95, 219, 27, 18, 102, 151, 141, 149, 184, 29, 243, 132, 90, 237, 224, 206, 21, 170, 81, 116, 112, 8, 80, 181, 118, 120, 78, 66, 204, 211, 202, 137, 135, 166, 168, 235, 64, 183, 172, 98, 234, 123, 175, 39, 171, 157, 86, 41, 125, 97, 94, 19, 93, 117, 31, 104, 231, 195, 5, 239, 179, 247, 75, 185, 35, 139, 215, 105, 133, 190, 244, 208, 221, 199, 22, 113, 110, 85, 83, 233, 7, 197, 77, 250, 73, 207, 91, 52, 152, 156, 106, 140, 159, 54, 167, 23, 163, 143, 210, 56, 115, 131, 225, 200, 100, 245, 88, 46, 124, 24, 4, 68, 220, 26, 236, 165, 122, 43, 176, 134, 61, 42, 14, 213, 108, 72, 50, 232, 55, 20, 194, 227, 127, 11, 248, 65, 148, 146, 164, 40, 47, 32, 173, 70, 76, 129, 12, 34, 251, 16, 109, 58, 59, 30, 136, 13, 223, 69, 48, 114, 53, 186, 241, 217, 79, 189, 147, 25, 28, 238, 130, 17, 37, 153, 15, 218, 111, 92, 216, 2, 145, 161, 9, 36, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.23", "10 0.27", "11 0.27", "12 0.08", "13 -0.15", "14 -0.15", "15 0.78", "16 0.3", "2 -0.57", "21 0.15", "22 0.15", "29 0.15", "3 -0.81", "30 0.15", "31 0.37", "4 -0.73", "5 0.41", "6 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 { "4", "1 2 acceptor", "1 3 cation", "1 4 donor", "6 6 8 9 12 13 14 rings" } } }, count { heavy-atom 16, 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 2 } } }