PC-Compounds ::= { { id { id cid 16306084 }, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, n, n, n, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 18, 19, 30, 32, 9, 10, 15, 7, 8, 18, 16, 17, 19, 11, 33, 34, 12, 35, 36, 16, 37, 38, 17, 39, 40, 13, 41, 42, 14, 43, 44, 14, 45, 46, 47, 48, 18, 49, 50, 51, 52, 53, 54, 20, 21, 55, 22, 56, 23, 25, 24, 57, 26, 28, 27, 58, 27, 29, 59, 31, 60, 30, 61, 31, 62, 63, 64, 65 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 19, lbottom 55, right 21, rtop 56, rbottom 22, parity opposite, type planar } }, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 5881, 10, -3 }, { -4409, 10, -4 }, { -99152, 10, -4 }, { 35218, 10, -4 }, { 70145, 10, -4 }, { 9247, 10, -4 }, { 82396, 10, -4 }, { 69968, 10, -4 }, { 23108, 10, -4 }, { 32867, 10, -4 }, { 92434, 10, -4 }, { 83489, 10, -4 }, { 100453, 10, -4 }, { 92085, 10, -4 }, { 46516, 10, -4 }, { 11248, 10, -4 }, { 214, 10, -2 }, { 58972, 10, -4 }, { -3012, 10, -4 }, { -15226, 10, -4 }, { -25882, 10, -4 }, { -3878, 10, -3 }, { -50315, 10, -4 }, { -62678, 10, -4 }, { -39438, 10, -4 }, { -63348, 10, -4 }, { -51636, 10, -4 }, { -74389, 10, -4 }, { -7571, 10, -3 }, { -87245, 10, -4 }, { -86587, 10, -4 }, { -11055, 10, -3 }, { 79821, 10, -4 }, { 86586, 10, -4 }, { 64709, 10, -4 }, { 64034, 10, -4 }, { 20559, 10, -4 }, { 24804, 10, -4 }, { 30473, 10, -4 }, { 41778, 10, -4 }, { 87347, 10, -4 }, { 99564, 10, -4 }, { 81505, 10, -4 }, { 89, 10, -1 }, { 106828, 10, -4 }, { 107252, 10, -4 }, { 99035, 10, -4 }, { 8592, 10, -3 }, { 47009, 10, -4 }, { 45637, 10, -4 }, { 2363, 10, -4 }, { 12947, 10, -4 }, { 24093, 10, -4 }, { 19487, 10, -4 }, { -15319, 10, -4 }, { -25424, 10, -4 }, { -49755, 10, -4 }, { -30685, 10, -4 }, { -51916, 10, -4 }, { -74098, 10, -4 }, { -76398, 10, -4 }, { -9515, 10, -3 }, { -112768, 10, -4 }, { -109499, 10, -4 }, { -119136, 10, -4 } }, y { { -8431, 10, -4 }, { -27852, 10, -4 }, { 15763, 10, -4 }, { -1188, 10, -4 }, { 1527, 10, -4 }, { -13203, 10, -4 }, { -6024, 10, -4 }, { 10845, 10, -4 }, { 6951, 10, -4 }, { -11792, 10, -4 }, { 2208, 10, -4 }, { 15888, 10, -4 }, { 12097, 10, -4 }, { 22252, 10, -4 }, { 7177, 10, -4 }, { -1592, 10, -4 }, { -20831, 10, -4 }, { -671, 10, -4 }, { -18072, 10, -4 }, { -11062, 10, -4 }, { -1108, 10, -3 }, { -4641, 10, -4 }, { -8544, 10, -4 }, { -2496, 10, -4 }, { 534, 10, -3 }, { 7655, 10, -4 }, { 11459, 10, -4 }, { -6299, 10, -4 }, { 13703, 10, -4 }, { 9799, 10, -4 }, { -182, 10, -4 }, { 11297, 10, -4 }, { -14906, 10, -4 }, { -9719, 10, -4 }, { 5804, 10, -4 }, { 19617, 10, -4 }, { 12005, 10, -4 }, { 14729, 10, -4 }, { -7482, 10, -4 }, { -18046, 10, -4 }, { 7557, 10, -4 }, { -4656, 10, -4 }, { 23451, 10, -4 }, { 7856, 10, -4 }, { 6547, 10, -4 }, { 17558, 10, -4 }, { 29254, 10, -4 }, { 28181, 10, -4 }, { 16394, 10, -4 }, { 9858, 10, -4 }, { 4751, 10, -4 }, { -5467, 10, -4 }, { -26156, 10, -4 }, { -28411, 10, -4 }, { -6623, 10, -4 }, { -15986, 10, -4 }, { -1637, 10, -3 }, { 8833, 10, -4 }, { 1927, 10, -3 }, { -14081, 10, -4 }, { 21526, 10, -4 }, { -3693, 10, -4 }, { 765, 10, -4 }, { 1333, 10, -3 }, { 17106, 10, -4 } }, z { { -15176, 10, -4 }, { 813, 10, -3 }, { -3275, 10, -4 }, { -6257, 10, -4 }, { 2599, 10, -4 }, { -3715, 10, -4 }, { -119, 10, -4 }, { 1393, 10, -3 }, { -7929, 10, -4 }, { 3634, 10, -4 }, { -8134, 10, -4 }, { 18952, 10, -4 }, { 29, 10, -3 }, { 8046, 10, -4 }, { -2227, 10, -4 }, { -12481, 10, -4 }, { -834, 10, -4 }, { -5586, 10, -4 }, { 766, 10, -4 }, { -3685, 10, -4 }, { 4424, 10, -4 }, { 1367, 10, -4 }, { 8175, 10, -4 }, { 538, 10, -3 }, { -831, 10, -3 }, { -446, 10, -3 }, { -11214, 10, -4 }, { 12134, 10, -4 }, { -7255, 10, -4 }, { -448, 10, -4 }, { 9227, 10, -4 }, { 4052, 10, -4 }, { -6003, 10, -4 }, { 9301, 10, -4 }, { 22123, 10, -4 }, { 11135, 10, -4 }, { 1485, 10, -4 }, { -15473, 10, -4 }, { 13451, 10, -4 }, { 4912, 10, -4 }, { -16248, 10, -4 }, { -12867, 10, -4 }, { 26655, 10, -4 }, { 23981, 10, -4 }, { 7288, 10, -4 }, { -6366, 10, -4 }, { 12848, 10, -4 }, { 1187, 10, -4 }, { -8153, 10, -4 }, { 8326, 10, -4 }, { -12792, 10, -4 }, { -22599, 10, -4 }, { -10042, 10, -4 }, { 6834, 10, -4 }, { -13548, 10, -4 }, { 14124, 10, -4 }, { 15731, 10, -4 }, { -13708, 10, -4 }, { -18784, 10, -4 }, { 19735, 10, -4 }, { -14793, 10, -4 }, { 14884, 10, -4 }, { 2022, 10, -4 }, { 14764, 10, -4 }, { 527, 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 "00F8CFA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 919256, 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 { 40624, 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 { "10 15 18040996241234881266", "10076449 9 12247680470522639587", "10168742 298 11240001191548334304", "10299344 5 15285358427362120642", "10533779 47 16588587496396780131", "11061554 47 18410293576134622157", "11408170 108 12107780783704096033", "11409948 35 18270123410732109590", "11463208 3 10737550715328026608", "11607047 141 18335128763053777362", "11638347 137 13334740128659979851", "12498461 61 12757156805493188633", "12522641 33 17203613674905726750", "12539745 222 12179835087976631511", "12559415 43 18411691088976899577", "12664476 115 18186799184576989005", "12838862 33 18260256448421625501", "13673619 4 11602813610655140398", "14040221 8 14692578706267910955", "14150022 121 17240759541647902269", "14251764 46 18409168805070045847", "14251920 17 18413106161822981177", "14344974 52 17918270983216319863", "150020 25 10735876166721569750", "15247644 1 12251900391349246856", "15289351 153 18341326679084855874", "15419008 145 16805316670334228525", "15461852 350 17703503397752271375", "155225 1 18341895182425923665", "1577012 14 18412816993225954918", "16728433 281 14978572577691302539", "1754911 235 17275384313198016745", "1818759 1 7925912586568037433", "19302320 297 18113617919788953316", "19315958 150 18412547613799965206", "20105231 36 9007057963640225137", "20156587 128 15195015911503477464", "2026 5 10665212749201799496", "20505436 4 18343575244230160974", "20721686 124 17632864110403132206", "21267235 1 9511461121831789687", "21362267 2 17846203489110997000", "21362267 313 17895469220605529056", "21585481 151 8142080971421728641", "21792934 111 18060413622384698840", "232437 2 9655576305459340245", "23524908 199 17632584821484912694", "23576562 1 14835542786799109720", "25269216 80 16844994819729153087", "306946 40 18342452647231529889", "3178227 256 17312820503235003596", "397638 26 18260828232495235170", "44280117 145 18200310065411924751", "4760202 170 17346594214648558992", "4874694 18 17967814938926582235", "54039377 194 9079115561814520843", "636775 72 18337390440670334925", "636775 8 14045731657136608533", "9937071 3 11386364837794595656", "9962374 69 12540704755197972594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62599, 10, -2 }, { 4122, 10, -2 }, { 191, 10, -2 }, { 121, 10, -2 }, { 151, 10, -2 }, { 4, 10, -1 }, { 15, 10, -2 }, { -2578, 10, -2 }, { 712, 10, -2 }, { -93, 10, -2 }, { 34, 10, -2 }, { -94, 10, -2 }, { -22, 10, -2 }, { 266, 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 { 1323591, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3495, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 18, 4, 12, 9, 14, 5, 2, 6, 7, 17, 13, 15, 16, 8, 11, 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 { "34", "1 -0.57", "10 0.27", "15 0.33", "16 0.3", "17 0.3", "18 0.57", "19 0.62", "2 -0.57", "20 -0.14", "21 -0.18", "22 0.03", "23 -0.15", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.28", "4 -0.81", "5 -0.66", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "7 0.3", "8 0.3", "9 0.27" } }, { 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 { 96, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 22 23 24 25 26 27 rings", "6 24 26 28 29 30 31 rings", "6 4 6 9 10 16 17 rings", "7 5 7 8 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }