PC-Compounds ::= { { id { id cid 91668 }, 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, 54, 55, 56, 57 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 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, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 27, 27, 27 }, aid2 { 8, 26, 17, 25, 26, 6, 8, 10, 15, 7, 11, 28, 9, 16, 29, 13, 17, 12, 14, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 18, 19, 39, 40, 41, 42, 20, 43, 23, 20, 22, 21, 44, 45, 24, 25, 46, 47, 25, 48, 49, 50, 51, 52, 53, 54, 27, 55, 56, 57 }, order { single, single, double, 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, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 10, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 5, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 14, bottom 12, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 19, bottom 18, below 39, parity counterclockwise, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -30968, 10, -4 }, { -50004, 10, -4 }, { 67885, 10, -4 }, { -52058, 10, -4 }, { -15863, 10, -4 }, { -7515, 10, -4 }, { 7155, 10, -4 }, { -29846, 10, -4 }, { 13331, 10, -4 }, { -9809, 10, -4 }, { -15925, 10, -4 }, { 518, 10, -3 }, { -30515, 10, -4 }, { 28363, 10, -4 }, { -16129, 10, -4 }, { 15304, 10, -4 }, { -41188, 10, -4 }, { 35779, 10, -4 }, { 34889, 10, -4 }, { 28281, 10, -4 }, { 49876, 10, -4 }, { 4851, 10, -3 }, { -4127, 10, -3 }, { 35357, 10, -4 }, { 5628, 10, -3 }, { -42668, 10, -4 }, { -42431, 10, -4 }, { -7514, 10, -4 }, { 7638, 10, -4 }, { 12741, 10, -4 }, { -10904, 10, -4 }, { -14884, 10, -4 }, { -13896, 10, -4 }, { -13981, 10, -4 }, { 6554, 10, -4 }, { 891, 10, -3 }, { -35982, 10, -4 }, { -34965, 10, -4 }, { 29141, 10, -4 }, { -6144, 10, -4 }, { -20877, 10, -4 }, { -21644, 10, -4 }, { 10333, 10, -4 }, { 32915, 10, -4 }, { 30592, 10, -4 }, { 54249, 10, -4 }, { 52153, 10, -4 }, { 53948, 10, -4 }, { -37397, 10, -4 }, { -3562, 10, -3 }, { -51632, 10, -4 }, { 38798, 10, -4 }, { 43953, 10, -4 }, { 28828, 10, -4 }, { -41401, 10, -4 }, { -34191, 10, -4 }, { -51824, 10, -4 } }, y { { 165, 10, -4 }, { -4398, 10, -4 }, { -5747, 10, -4 }, { 9443, 10, -4 }, { -5151, 10, -4 }, { 7631, 10, -4 }, { 606, 10, -3 }, { -87, 10, -4 }, { -5539, 10, -4 }, { -16611, 10, -4 }, { 18703, 10, -4 }, { -18582, 10, -4 }, { 14355, 10, -4 }, { -6891, 10, -4 }, { -9273, 10, -4 }, { 18594, 10, -4 }, { -8735, 10, -4 }, { 6229, 10, -4 }, { -18778, 10, -4 }, { 18728, 10, -4 }, { -19238, 10, -4 }, { 6286, 10, -4 }, { -22972, 10, -4 }, { 31976, 10, -4 }, { -6245, 10, -4 }, { 5213, 10, -4 }, { 4863, 10, -4 }, { 9612, 10, -4 }, { 3647, 10, -4 }, { -2807, 10, -4 }, { -1461, 10, -3 }, { -26102, 10, -4 }, { 28462, 10, -4 }, { 1959, 10, -3 }, { -22681, 10, -4 }, { -26172, 10, -4 }, { 15128, 10, -4 }, { 21602, 10, -4 }, { -8739, 10, -4 }, { -1099, 10, -3 }, { -1721, 10, -4 }, { -18611, 10, -4 }, { 28025, 10, -4 }, { -1809, 10, -3 }, { -28234, 10, -4 }, { -27325, 10, -4 }, { -21074, 10, -4 }, { 15389, 10, -4 }, { -2382, 10, -3 }, { -29369, 10, -4 }, { -265, 10, -2 }, { 335, 10, -2 }, { 32515, 10, -4 }, { 40427, 10, -4 }, { -5459, 10, -4 }, { 11006, 10, -4 }, { 8911, 10, -4 } }, z { { -12022, 10, -4 }, { 1421, 10, -3 }, { -9674, 10, -4 }, { -10342, 10, -4 }, { 6557, 10, -4 }, { 3812, 10, -4 }, { 801, 10, -3 }, { 2176, 10, -4 }, { -297, 10, -4 }, { -1729, 10, -4 }, { 10135, 10, -4 }, { 1231, 10, -4 }, { 7622, 10, -4 }, { 3317, 10, -4 }, { 21547, 10, -4 }, { 6294, 10, -4 }, { 6809, 10, -4 }, { 408, 10, -4 }, { -3952, 10, -4 }, { 2684, 10, -4 }, { -1568, 10, -4 }, { -3972, 10, -4 }, { 1938, 10, -4 }, { 1322, 10, -4 }, { -5638, 10, -4 }, { -16949, 10, -4 }, { -3193, 10, -3 }, { -7037, 10, -4 }, { 18695, 10, -4 }, { -10961, 10, -4 }, { -12458, 10, -4 }, { 207, 10, -4 }, { 5604, 10, -4 }, { 20883, 10, -4 }, { 11301, 10, -4 }, { -5741, 10, -4 }, { 17087, 10, -4 }, { 745, 10, -4 }, { 14135, 10, -4 }, { 25643, 10, -4 }, { 2789, 10, -3 }, { 23023, 10, -4 }, { 842, 10, -3 }, { -14733, 10, -4 }, { -467, 10, -4 }, { -7523, 10, -4 }, { 8988, 10, -4 }, { -6247, 10, -4 }, { -8235, 10, -4 }, { 873, 10, -3 }, { 1723, 10, -4 }, { -8965, 10, -4 }, { 8091, 10, -4 }, { 3784, 10, -4 }, { -35371, 10, -4 }, { -35644, 10, -4 }, { -35803, 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 "0001661400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 820519, 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 { 35621, 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 { "11315181 36 18408610253848898784", "11595378 159 14273724119294754279", "12011746 2 18409450263325823260", "12166972 35 18113909294353720004", "12236239 1 17346605183208444594", "12403259 415 18113335336193325325", "12616971 3 17632582672872473545", "12788726 201 16844473624619627928", "13224815 77 18410856598405382281", "13583140 156 18040150708361650491", "13782708 43 18041001777616940634", "13944108 23 16239520918643053005", "14347329 18 16878774990298214796", "15163728 17 16589137213687908565", "15183329 4 18335983086680459820", "15188451 53 14764331756975560397", "15196674 1 18341618165023736896", "15788980 27 18186240632173855466", "17349148 13 17561086903902063774", "18186145 218 18113894953431375849", "18222031 100 17846491501158753998", "18681886 176 18273497893051919498", "18927931 339 18130516279245828119", "200 152 17989488510956266208", "20645477 70 18339929311469937720", "20775438 99 16694088059564956559", "21033648 144 18340766061029845692", "21033648 29 17822003237607892772", "21033650 10 16588022381432233341", "21267235 1 18270415931641394962", "21709351 56 18334293197158548790", "21859007 373 17969477395648511044", "221357 26 18411131411814347005", "22393880 68 18186512220056872419", "23402539 116 17988927755699464961", "23557571 272 17530686524085586989", "23559900 14 18412822516975299856", "23569914 2 16664263763759859116", "24771293 8 17988635316890274600", "3004659 81 18333737906060139746", "335352 9 18342183245629180841", "3380486 145 17831320645598076779", "350125 39 18340779173259214320", "4015057 19 18340767130302655224", "46194498 28 17677620924304897620", "463206 1 17560792268829300982", "508706 21 18115301164073363276", "5104073 3 18271813436104371730", "5281201 14 18113900493649160780", "7471813 234 17704068495622058640", "7808743 9 16226598573218752525", "9709674 26 18263932192522495314", "9849439 229 15433100749958932181", "9981440 41 17547288265413977904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53217, 10, -2 }, { 1271, 10, -2 }, { 245, 10, -2 }, { 162, 10, -2 }, { 703, 10, -2 }, { 66, 10, -2 }, { -99, 10, -2 }, { -188, 10, -2 }, { -475, 10, -2 }, { 17, 10, -1 }, { 31, 10, -2 }, { -292, 10, -2 }, { 17, 10, -2 }, { 112, 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 { 1149065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 29, 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 "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, 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 -0.43", "14 0.14", "16 -0.29", "17 0.45", "18 -0.14", "2 -0.57", "20 -0.14", "21 0.06", "22 -0.14", "23 0.06", "24 0.14", "25 0.49", "26 0.66", "27 0.06", "3 -0.57", "4 -0.57", "43 0.15", "48 0.15", "7 0.14", "8 0.34" } }, { 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 { 44, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 5 6 8 11 13 rings", "6 14 18 19 21 22 25 rings", "6 5 6 7 9 10 12 rings", "6 7 9 14 16 18 20 rings" } } }, count { heavy-atom 27, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }