PC-Compounds ::= { { id { id cid 104916 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 8, 3, 8, 10, 5, 21, 9, 11, 6, 7, 8, 11, 9, 12, 13, 14, 15, 22, 16, 23, 17, 24, 18, 25, 19, 26, 17, 27, 28, 20, 29, 20, 30, 31 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, 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 }, conformers { { x { { 1345, 10, -3 }, { 1311, 10, -3 }, { 2846, 10, -4 }, { -29839, 10, -4 }, { -9121, 10, -4 }, { -6704, 10, -4 }, { -22221, 10, -4 }, { 7796, 10, -4 }, { -32444, 10, -4 }, { 26362, 10, -4 }, { -16985, 10, -4 }, { -25494, 10, -4 }, { -45642, 10, -4 }, { 36596, 10, -4 }, { 29723, 10, -4 }, { -38805, 10, -4 }, { -48879, 10, -4 }, { 4996, 10, -3 }, { 43087, 10, -4 }, { 53205, 10, -4 }, { 3585, 10, -4 }, { -15435, 10, -4 }, { -17719, 10, -4 }, { -53753, 10, -4 }, { 34747, 10, -4 }, { 2225, 10, -3 }, { -41301, 10, -4 }, { -59294, 10, -4 }, { 57846, 10, -4 }, { 45623, 10, -4 }, { 6361, 10, -3 } }, y { { 25811, 10, -4 }, { 2129, 10, -4 }, { -7436, 10, -4 }, { 1817, 10, -3 }, { -255, 10, -4 }, { 13347, 10, -4 }, { -4957, 10, -4 }, { 15033, 10, -4 }, { 4855, 10, -4 }, { -1818, 10, -4 }, { 22331, 10, -4 }, { -1866, 10, -3 }, { 451, 10, -4 }, { 7729, 10, -4 }, { -15414, 10, -4 }, { -22707, 10, -4 }, { -13144, 10, -4 }, { 3747, 10, -4 }, { -19396, 10, -4 }, { -9815, 10, -4 }, { -15895, 10, -4 }, { 33042, 10, -4 }, { -26259, 10, -4 }, { 7712, 10, -4 }, { 18394, 10, -4 }, { -23279, 10, -4 }, { -33273, 10, -4 }, { -16223, 10, -4 }, { 112, 10, -2 }, { -29956, 10, -4 }, { -12915, 10, -4 } }, z { { 372, 10, -4 }, { 557, 10, -4 }, { 125, 10, -4 }, { -236, 10, -4 }, { 36, 10, -3 }, { 77, 10, -4 }, { 117, 10, -4 }, { 379, 10, -4 }, { -135, 10, -4 }, { 205, 10, -4 }, { -147, 10, -4 }, { 106, 10, -4 }, { -324, 10, -4 }, { -421, 10, -4 }, { 481, 10, -4 }, { -99, 10, -4 }, { -304, 10, -4 }, { -766, 10, -4 }, { 138, 10, -4 }, { -486, 10, -4 }, { 5622, 10, -4 }, { -247, 10, -4 }, { 273, 10, -4 }, { -512, 10, -4 }, { -69, 10, -3 }, { 913, 10, -4 }, { -95, 10, -4 }, { -463, 10, -4 }, { -1258, 10, -4 }, { 342, 10, -4 }, { -759, 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 "000199D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 812554, 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 { 35649, 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 { "10616163 171 18412263900354106302", "10622 236 17126466643807954071", "11045515 52 18040433291429530285", "11806522 49 18335701671685578788", "12107183 9 17688306785815310466", "12236239 1 17894349960654880534", "12553582 1 18337658785018898451", "13140716 1 18340495564210914345", "13167823 11 18408602539724060466", "13288520 33 18412265029834987991", "13544653 18 18335709359455525066", "13685833 64 18335706087381847483", "138480 1 15096205713561980705", "13862211 1 18411132545654077414", "14341114 176 18412269444982214465", "14790565 3 17619352000622473497", "15196674 1 18410573972287648256", "15352361 1 18410855477329324886", "15536298 74 18269835470336265568", "15927050 60 17550949634786555124", "17492 89 18122062280601368027", "17804303 29 18413671318313510761", "1813 80 17530963605057572636", "18681886 176 18410856569437687850", "19141452 34 18343304782034009951", "200 152 18272931630634123491", "20261772 1 17917989516249646318", "20281475 54 18410296916938105052", "21033648 29 17131535168355211370", "21267235 1 18410301306442160802", "221490 88 18263649635082137483", "22950370 63 18410859866870258474", "2297311 6 18271817799980989246", "23366157 5 18042122236037537012", "23402539 116 18342170064595939895", "23557571 272 18200882773108327956", "23559900 14 18339634628862435769", "239999 70 18202007638392353998", "2871803 45 18334009489010106826", "3004659 81 18187364307883932494", "335352 9 18410855448166608277", "350125 39 18410859854581799881", "4214541 1 18410575046013660996", "465052 167 18271531999735386935", "4921388 177 16154000143898102059", "5104073 3 18342173337144807136", "559249 180 18190174594552323154", "67856867 119 18261113036673253100", "7364860 26 18268991075666349824", "7495541 125 17988638619086557114", "77779 3 18411138005026495822", "8809292 202 18334297599790294291", "8863177 126 17752781392165892587", "9709674 26 18263365943897209266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 1097, 10, -2 }, { 246, 10, -2 }, { 6, 10, -1 }, { 504, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { -522, 10, -2 }, { -23, 10, -2 }, { -82, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -1, 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 { 890348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2028, 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 "2010.05.05" }, value ivec { 1, 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 { "30", "1 -0.57", "10 0.12", "11 0.16", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.16", "20 -0.15", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "4 -0.62", "5 0.1", "6 0.09", "8 0.54", "9 0.31" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "5 2 3 5 6 8 rings", "6 10 14 15 18 19 20 rings", "6 4 5 6 7 9 11 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 20, 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 } } }