PC-Compounds ::= { { id { id cid 70193025 }, 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 }, element { f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 26, 26, 26, 14, 24, 15, 25, 21, 26, 16, 17, 30, 11, 16, 16, 18, 11, 12, 18, 13, 14, 27, 15, 28, 15, 19, 20, 29, 21, 31, 22, 32, 23, 23, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 18712, 10, -4 }, { 29375, 10, -4 }, { 20232, 10, -4 }, { -54804, 10, -4 }, { -35526, 10, -4 }, { 38963, 10, -4 }, { 1588, 10, -3 }, { -1049, 10, -4 }, { -6378, 10, -4 }, { -23986, 10, -4 }, { -14135, 10, -4 }, { -37638, 10, -4 }, { -18345, 10, -4 }, { -41565, 10, -4 }, { -31904, 10, -4 }, { 2118, 10, -4 }, { 27454, 10, -4 }, { -19395, 10, -4 }, { 2747, 10, -3 }, { 38915, 10, -4 }, { 38945, 10, -4 }, { 50389, 10, -4 }, { 50405, 10, -4 }, { -64031, 10, -4 }, { -36799, 10, -4 }, { 26697, 10, -4 }, { -44661, 10, -4 }, { -10915, 10, -4 }, { -26258, 10, -4 }, { 17555, 10, -4 }, { 18887, 10, -4 }, { 3903, 10, -3 }, { 5931, 10, -3 }, { 59373, 10, -4 }, { -63481, 10, -4 }, { -62845, 10, -4 }, { -74088, 10, -4 }, { -39806, 10, -4 }, { -2722, 10, -3 }, { -44471, 10, -4 } }, y { { 19539, 10, -4 }, { 37712, 10, -4 }, { 25294, 10, -4 }, { 4448, 10, -4 }, { 23745, 10, -4 }, { 17824, 10, -4 }, { -24398, 10, -4 }, { -8465, 10, -4 }, { -31275, 10, -4 }, { -15038, 10, -4 }, { -539, 10, -3 }, { -11709, 10, -4 }, { 7553, 10, -4 }, { 1302, 10, -4 }, { 10941, 10, -4 }, { -21238, 10, -4 }, { -16722, 10, -4 }, { -27853, 10, -4 }, { -3087, 10, -4 }, { -22749, 10, -4 }, { 4521, 10, -4 }, { -15141, 10, -4 }, { -1507, 10, -4 }, { -6056, 10, -4 }, { 32786, 10, -4 }, { 24964, 10, -4 }, { -19697, 10, -4 }, { 15231, 10, -4 }, { -3598, 10, -3 }, { -34372, 10, -4 }, { 1423, 10, -4 }, { -33362, 10, -4 }, { -19832, 10, -4 }, { 4367, 10, -4 }, { -14048, 10, -4 }, { -9804, 10, -4 }, { -1774, 10, -4 }, { 42535, 10, -4 }, { 33903, 10, -4 }, { 29315, 10, -4 } }, z { { -6802, 10, -4 }, { -1002, 10, -4 }, { 14481, 10, -4 }, { -1989, 10, -4 }, { -7304, 10, -4 }, { 3687, 10, -4 }, { 2369, 10, -4 }, { -829, 10, -4 }, { 4832, 10, -4 }, { 1575, 10, -4 }, { -1094, 10, -4 }, { 1269, 10, -4 }, { -4047, 10, -4 }, { -1713, 10, -4 }, { -4371, 10, -4 }, { 2119, 10, -4 }, { 107, 10, -4 }, { 4482, 10, -4 }, { 3053, 10, -4 }, { -5082, 10, -4 }, { 812, 10, -4 }, { -7327, 10, -4 }, { -4378, 10, -4 }, { 861, 10, -4 }, { 3654, 10, -4 }, { 2636, 10, -4 }, { 3439, 10, -4 }, { -6158, 10, -4 }, { 6679, 10, -4 }, { 3289, 10, -4 }, { 7906, 10, -4 }, { -7429, 10, -4 }, { -11371, 10, -4 }, { -6147, 10, -4 }, { -6608, 10, -4 }, { 11085, 10, -4 }, { 196, 10, -4 }, { -28, 10, -3 }, { 8833, 10, -4 }, { 10647, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F0F8100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1080706, 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 { 45708, 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 { "1100329 8 16968856663743606798", "11595378 159 16443614723410445607", "12390115 104 18196666094528914283", "12403259 415 18187077339501327181", "12633257 1 18261942025342820738", "12769317 202 18047177558293631893", "12925494 130 18194679272955586985", "13402501 40 18408603643456380492", "13533116 47 18343301504747272237", "14251764 38 18412548708177829557", "14466204 15 18264198120039568634", "14790565 3 17978238153674042164", "14931854 50 18339929225349052660", "15196674 1 18337391522083357702", "17844677 252 18341619174620671487", "18608769 82 18263089970779061371", "21033648 29 17894898625483908861", "21279426 13 18195529194994510254", "21315763 129 18411980222037885439", "221357 26 18341894069390960670", "22224240 67 10881696749389016494", "23227448 37 18412260679128673551", "23558518 356 17827355798041457874", "23559900 14 18412823616386765410", "3004659 81 18187933803705577982", "335352 9 18410012148301870366", "350125 39 18409452458133440437", "3524813 1 18261106344770846854", "3680242 22 18118119174231986730", "5081480 168 17198860374184844974", "508706 21 18260542286621125557", "5104073 3 18043252327890217179", "5265222 85 17474115779650124172", "53794403 172 18189902091757188404", "5776283 40 18191319367405639052", "9709674 26 18338517563903793894" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4807, 10, -1 }, { 1208, 10, -2 }, { 401, 10, -2 }, { 77, 10, -2 }, { 462, 10, -2 }, { 225, 10, -2 }, { -4, 10, -2 }, { 141, 10, -2 }, { 139, 10, -2 }, { -104, 10, -2 }, { -58, 10, -2 }, { -19, 10, -2 }, { 14, 10, -2 }, { 91, 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 { 1050783, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2621, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 50, 91, 3, 62, 72, 58, 81, 92, 34, 28, 17, 41, 104, 4, 7, 79, 40, 18, 24, 78, 30, 10, 98, 68, 48, 8, 80, 54, 11, 102, 26, 2, 37, 49, 90, 12, 69, 35, 53, 84, 52, 14, 101, 29, 42, 9, 60, 100, 20, 87, 67, 55, 39, 86, 51, 105, 33, 31, 63, 74, 96, 56, 15, 71, 88, 16, 61, 83, 22, 59, 47, 73, 36, 57, 46, 65, 25, 77, 44, 66, 32, 38, 13, 75, 82, 76, 43, 45, 23, 99, 93, 21, 95, 94, 6, 64, 97, 27, 103, 85, 5, 89, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.34", "11 0.31", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 0.72", "17 0.1", "18 0.16", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 1.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.36", "6 -0.36", "7 -0.6", "8 -0.62", "9 -0.62" } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "4 7 8 9 16 cation", "6 10 11 12 13 14 15 rings", "6 17 19 20 21 22 23 rings", "6 8 9 10 11 16 18 rings" } } }, count { heavy-atom 26, 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 } } }