PC-Compound ::= { id { id cid 495329 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 10, 11, 15, 21, 20, 22, 6, 7, 9, 10, 8, 11, 23, 8, 12, 24, 13, 25, 26, 27, 28, 14, 15, 16, 17, 29, 30, 31, 15, 32, 18, 33, 19, 34, 20, 35, 20, 36, 37, 38, 39, 40, 41, 42 }, order { double, double, 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, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 10, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 11, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 12, below 24, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 13, below 25, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 473, 10, -4 }, { -41752, 10, -4 }, { -39798, 10, -4 }, { 51696, 10, -4 }, { -10392, 10, -4 }, { -2055, 10, -3 }, { 601, 10, -4 }, { -8621, 10, -4 }, { -12989, 10, -4 }, { -8981, 10, -4 }, { -31711, 10, -4 }, { 14586, 10, -4 }, { -8996, 10, -4 }, { -19873, 10, -4 }, { -30131, 10, -4 }, { 22898, 10, -4 }, { 18791, 10, -4 }, { 35358, 10, -4 }, { 31253, 10, -4 }, { 39537, 10, -4 }, { -36736, 10, -4 }, { 55338, 10, -4 }, { -25051, 10, -4 }, { 198, 10, -3 }, { -7585, 10, -4 }, { -14085, 10, -4 }, { -475, 10, -3 }, { -22174, 10, -4 }, { -17101, 10, -4 }, { 4, 10, -2 }, { -10579, 10, -4 }, { -19131, 10, -4 }, { 19761, 10, -4 }, { 12811, 10, -4 }, { 41769, 10, -4 }, { 33899, 10, -4 }, { -35833, 10, -4 }, { -27526, 10, -4 }, { -44897, 10, -4 }, { 48569, 10, -4 }, { 56157, 10, -4 }, { 65288, 10, -4 } }, y { { 7949, 10, -4 }, { -4111, 10, -4 }, { 20473, 10, -4 }, { 10103, 10, -4 }, { -10416, 10, -4 }, { -12687, 10, -4 }, { -15661, 10, -4 }, { -12139, 10, -4 }, { -2002, 10, -3 }, { 3989, 10, -4 }, { -2233, 10, -4 }, { -8556, 10, -4 }, { -22382, 10, -4 }, { 13541, 10, -4 }, { 10833, 10, -4 }, { -9858, 10, -4 }, { -959, 10, -4 }, { -3591, 10, -4 }, { 5307, 10, -4 }, { 399, 10, -3 }, { 28732, 10, -4 }, { 17698, 10, -4 }, { -22741, 10, -4 }, { -26563, 10, -4 }, { -1993, 10, -4 }, { -30389, 10, -4 }, { -19787, 10, -4 }, { -17312, 10, -4 }, { -2009, 10, -3 }, { -2229, 10, -3 }, { -32534, 10, -4 }, { 23296, 10, -4 }, { -15778, 10, -4 }, { 145, 10, -4 }, { -466, 10, -3 }, { 10997, 10, -4 }, { 22938, 10, -4 }, { 34403, 10, -4 }, { 35902, 10, -4 }, { 26171, 10, -4 }, { 11368, 10, -4 }, { 2186, 10, -3 } }, z { { 21038, 10, -4 }, { -11282, 10, -4 }, { 487, 10, -4 }, { 114, 10, -4 }, { 8862, 10, -4 }, { -26, 10, -2 }, { -684, 10, -4 }, { -12456, 10, -4 }, { 20438, 10, -4 }, { 14167, 10, -4 }, { -4342, 10, -4 }, { -502, 10, -4 }, { -23687, 10, -4 }, { 10868, 10, -4 }, { 2721, 10, -4 }, { 10642, 10, -4 }, { -11441, 10, -4 }, { 10851, 10, -4 }, { -11235, 10, -4 }, { -88, 10, -4 }, { -1047, 10, -3 }, { -11402, 10, -4 }, { -2267, 10, -4 }, { 2, 10, -2 }, { -16519, 10, -4 }, { 17066, 10, -4 }, { 27654, 10, -4 }, { 25766, 10, -4 }, { -30682, 10, -4 }, { -293, 10, -2 }, { -19902, 10, -4 }, { 156, 10, -2 }, { 19195, 10, -4 }, { -20415, 10, -4 }, { 19557, 10, -4 }, { -20082, 10, -4 }, { -19725, 10, -4 }, { -8732, 10, -4 }, { -11777, 10, -4 }, { -12942, 10, -4 }, { -20303, 10, -4 }, { -9515, 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 "00078EE100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717178, 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 { 35902, 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 18059857242465624352", "10759866 29 18341891857783795274", "10863032 1 18113901537458199467", "10948715 1 18188207585635524155", "11640471 11 18408608037223761472", "11961588 58 18271232898196867544", "12173636 292 18114181968573292866", "12633257 1 15357708508588861236", "12788726 201 18118394279340434091", "12892183 10 16660655002987371337", "13103583 49 7852709387619885581", "13140716 1 12757441573833770695", "13149001 5 16701152314203944651", "13583140 156 18337679714932206202", "13994607 96 18263938776670378004", "14142880 1 17749672999003706182", "14739800 52 18194946647717922952", "15061688 2 18261395486164155085", "15163728 17 18058180435683076605", "16945 1 18412545418644291931", "17357779 13 16200432481242022568", "17492 54 18272077289173371821", "17780758 139 11026062621646704860", "18186145 218 16702016461571262843", "19765921 60 18264488382650982507", "19868273 293 18060698398978352426", "200 152 13758078502133258594", "20645476 183 18408039632403794707", "20715895 44 17760074126037889869", "20775530 9 12102974822542699157", "20871999 31 17275106149672616425", "23227448 37 18188218692131132360", "23419403 2 15265064852707048931", "23557571 272 17274828016191239270", "23559900 14 17773310141612899638", "2748010 2 17630576056373991017", "2838139 119 17898277325974521565", "394222 165 17976255738751335499", "4028521 119 17918278666532913268", "474 4 18042122072669978715", "5104073 3 17095801148707953440", "633830 44 18116710716758185355", "9981440 41 18409729569101969978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 866, 10, -2 }, { 236, 10, -2 }, { 189, 10, -2 }, { 872, 10, -2 }, { 85, 10, -2 }, { -8, 10, -2 }, { 674, 10, -2 }, { -197, 10, -2 }, { -189, 10, -2 }, { -48, 10, -2 }, { -41, 10, -2 }, { -74, 10, -2 }, { -61, 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 { 920251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2385, 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 { 2, 8, 24, 20, 10, 18, 7, 15, 11, 17, 9, 5, 32, 14, 1, 16, 23, 27, 31, 6, 28, 4, 21, 29, 25, 3, 22, 12, 30, 19, 13, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "24", "1 -0.57", "10 0.5", "11 0.5", "12 -0.11", "14 -0.14", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 0.28", "22 0.28", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 0.05", "6 0.05", "7 0.11" } }, { 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 { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 5 6 7 8 rings", "6 12 16 17 18 19 20 rings", "6 5 6 10 11 14 15 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }