PC-Compounds ::= { { id { id cid 9593837 }, 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 }, element { br, s, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 8, 13, 10, 13, 5, 13, 36, 19, 20, 24, 8, 9, 25, 26, 10, 12, 27, 28, 11, 14, 15, 29, 30, 31, 16, 32, 17, 33, 18, 34, 18, 35, 20, 37, 21, 22, 38, 23, 39, 24, 40, 41 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 19, rtop 20, rbottom 37, parity same, 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 }, conformers { { x { { -53087, 10, -4 }, { -7695, 10, -4 }, { -2497, 10, -4 }, { 16429, 10, -4 }, { 25541, 10, -4 }, { 44379, 10, -4 }, { -34743, 10, -4 }, { -20919, 10, -4 }, { -40764, 10, -4 }, { -16225, 10, -4 }, { -24876, 10, -4 }, { -5511, 10, -3 }, { 3026, 10, -4 }, { -29486, 10, -4 }, { -28675, 10, -4 }, { -37895, 10, -4 }, { -37083, 10, -4 }, { -41694, 10, -4 }, { 37924, 10, -4 }, { 48486, 10, -4 }, { 61764, 10, -4 }, { 71466, 10, -4 }, { 67641, 10, -4 }, { 54093, 10, -4 }, { -41146, 10, -4 }, { -35076, 10, -4 }, { -34681, 10, -4 }, { -40501, 10, -4 }, { -6156, 10, -3 }, { -55711, 10, -4 }, { -59021, 10, -4 }, { -26609, 10, -4 }, { -25166, 10, -4 }, { -41398, 10, -4 }, { -39949, 10, -4 }, { 19944, 10, -4 }, { 40895, 10, -4 }, { 64661, 10, -4 }, { 81989, 10, -4 }, { 75033, 10, -4 }, { 50589, 10, -4 } }, y { { -43326, 10, -4 }, { 29143, 10, -4 }, { 3955, 10, -4 }, { 18109, 10, -4 }, { 796, 10, -3 }, { -11083, 10, -4 }, { 23385, 10, -4 }, { 18238, 10, -4 }, { 26808, 10, -4 }, { 5347, 10, -4 }, { -6083, 10, -4 }, { 31745, 10, -4 }, { 15846, 10, -4 }, { -1047, 10, -3 }, { -12797, 10, -4 }, { -21572, 10, -4 }, { -23898, 10, -4 }, { -28286, 10, -4 }, { 11645, 10, -4 }, { 1745, 10, -4 }, { 5687, 10, -4 }, { -4188, 10, -4 }, { -17507, 10, -4 }, { -20404, 10, -4 }, { 15994, 10, -4 }, { 3231, 10, -3 }, { 34506, 10, -4 }, { 1799, 10, -3 }, { 24123, 10, -4 }, { 40799, 10, -4 }, { 34092, 10, -4 }, { -5355, 10, -4 }, { -9502, 10, -4 }, { -24862, 10, -4 }, { -29017, 10, -4 }, { 27617, 10, -4 }, { 22249, 10, -4 }, { 16101, 10, -4 }, { -1512, 10, -4 }, { -25371, 10, -4 }, { -30636, 10, -4 } }, z { { -1161, 10, -4 }, { 4288, 10, -4 }, { 1678, 10, -4 }, { 2369, 10, -4 }, { 1057, 10, -4 }, { -1456, 10, -4 }, { 4689, 10, -4 }, { 3709, 10, -4 }, { -9079, 10, -4 }, { 23, 10, -2 }, { 1487, 10, -4 }, { -8081, 10, -4 }, { 2627, 10, -4 }, { -10925, 10, -4 }, { 1311, 10, -3 }, { -11714, 10, -4 }, { 12319, 10, -4 }, { -93, 10, -4 }, { 974, 10, -4 }, { -359, 10, -4 }, { -436, 10, -4 }, { -1727, 10, -4 }, { -2882, 10, -4 }, { -2693, 10, -4 }, { 9662, 10, -4 }, { 11074, 10, -4 }, { -13984, 10, -4 }, { -15586, 10, -4 }, { -3596, 10, -4 }, { -1959, 10, -4 }, { -18029, 10, -4 }, { -2008, 10, -3 }, { 22862, 10, -4 }, { -21464, 10, -4 }, { 2147, 10, -3 }, { 316, 10, -3 }, { 19, 10, -2 }, { 472, 10, -4 }, { -1832, 10, -4 }, { -3898, 10, -4 }, { -356, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009263ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477362, 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 { 45677, 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 { "10050765 1 18338515360438449641", "10119406 146 18339080389788363271", "10254770 206 17397816887542037162", "10391435 84 18342168926893855970", "10835480 77 18412538809027727264", "11545043 162 18202279213068585896", "11796584 16 18339360761005593970", "11809386 21 18334851727532834098", "11991303 11 18187641354881269389", "12107183 9 18200049438142515987", "12616971 3 17095536075947504500", "12633257 1 15697441160183485398", "12643181 29 18339077069746780162", "12760667 363 18339645645849169395", "13540713 4 18199169858346702273", "13911852 28 18124875926746320535", "14347332 77 18337956799893105805", "14866123 147 18411706495925845715", "14950920 106 16415200139014316322", "15042514 8 18411704288059746513", "15250474 111 18189044314422664210", "15849732 13 17677056733370003205", "15927050 60 18264483993421609763", "17492 89 18339641269008397740", "17780758 139 17632304470808399746", "19301676 85 17908144278544544575", "21703447 108 18194388116441771728", "23559900 14 18342728612140181632", "4015057 19 17845636110555637009", "4073 2 18410011018904540152", "44062 13 18409730638369179188", "484985 159 18341896299159592659", "5104073 3 18202001023937061768", "513202 73 18336553823779094603", "559249 180 18337670819580376861", "59755656 520 18264763277891413005", "6431902 208 18411139169095086474", "6669772 16 18196374707015708695", "6698420 124 18200032825035877073", "70251023 43 18122341556680696545", "7970288 3 18196654218401892302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48378, 10, -2 }, { 1743, 10, -2 }, { 476, 10, -2 }, { 97, 10, -2 }, { 3238, 10, -2 }, { 133, 10, -2 }, { -1, 10, -2 }, { 1044, 10, -2 }, { 27, 10, -1 }, { -1035, 10, -2 }, { 35, 10, -2 }, { -113, 10, -2 }, { 17, 10, -2 }, { 116, 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 { 1007779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2802, 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 "2012.02.08" }, value ivec { 1, 58, 17, 25, 45, 42, 24, 55, 60, 43, 46, 34, 61, 50, 53, 59, 38, 49, 44, 51, 23, 35, 11, 52, 37, 2, 40, 32, 18, 29, 12, 56, 33, 27, 19, 15, 31, 41, 16, 13, 47, 48, 28, 36, 54, 26, 57, 10, 21, 22, 9, 14, 3, 20, 7, 30, 4, 8, 39, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.11", "10 0.17", "11 0.05", "13 0.46", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.11", "19 0.3", "2 -0.08", "20 0.4", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.06", "38 0.15", "39 0.15", "4 -0.44", "40 0.15", "41 0.15", "5 -0.49", "6 -0.62", "7 0.18", "8 -0.14" } }, { 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 { 6, 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 { "9", "1 1 hydrophobe", "1 12 hydrophobe", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 3 4 13 cation", "5 2 3 8 10 13 rings", "6 11 14 15 16 17 18 rings", "6 6 20 21 22 23 24 rings" } } }, count { heavy-atom 24, 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 2 } } }