PC-Compounds ::= { { id { id cid 72104 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 14, 6, 9, 12, 7, 14, 21, 8, 13, 6, 7, 8, 10, 9, 11, 20, 22, 23, 24, 15, 16, 25, 26, 27, 14, 28, 29, 17, 30, 18, 31, 19, 32, 19, 33, 34 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 32, 33, 34 }, conformers { { x { { -30577, 10, -4 }, { -14976, 10, -4 }, { -28346, 10, -4 }, { -205, 10, -3 }, { -7139, 10, -4 }, { -4044, 10, -4 }, { -2075, 10, -3 }, { 1969, 10, -4 }, { -25101, 10, -4 }, { 8328, 10, -4 }, { 16416, 10, -4 }, { -15955, 10, -4 }, { -15813, 10, -4 }, { -25243, 10, -4 }, { 20443, 10, -4 }, { 25856, 10, -4 }, { 34024, 10, -4 }, { 39437, 10, -4 }, { 43521, 10, -4 }, { -34613, 10, -4 }, { -36517, 10, -4 }, { 14692, 10, -4 }, { 14049, 10, -4 }, { 5839, 10, -4 }, { -25262, 10, -4 }, { -15921, 10, -4 }, { -7469, 10, -4 }, { -18962, 10, -4 }, { -16555, 10, -4 }, { 1339, 10, -3 }, { 22911, 10, -4 }, { 372, 10, -2 }, { 46835, 10, -4 }, { 54094, 10, -4 } }, y { { -30339, 10, -4 }, { 2469, 10, -3 }, { -7567, 10, -4 }, { -19406, 10, -4 }, { 3801, 10, -4 }, { 17119, 10, -4 }, { 3513, 10, -4 }, { -7506, 10, -4 }, { 16527, 10, -4 }, { 23496, 10, -4 }, { -5443, 10, -4 }, { 39087, 10, -4 }, { -21881, 10, -4 }, { -2046, 10, -3 }, { 4321, 10, -4 }, { -13285, 10, -4 }, { 6256, 10, -4 }, { -11348, 10, -4 }, { -1577, 10, -4 }, { 20574, 10, -4 }, { -6, 10, -1 }, { 16638, 10, -4 }, { 28241, 10, -4 }, { 31424, 10, -4 }, { 42441, 10, -4 }, { 41817, 10, -4 }, { 43567, 10, -4 }, { -15466, 10, -4 }, { -32177, 10, -4 }, { 1006, 10, -3 }, { -20899, 10, -4 }, { 13735, 10, -4 }, { -17439, 10, -4 }, { -97, 10, -4 } }, z { { -7094, 10, -4 }, { 55, 10, -3 }, { -5832, 10, -4 }, { 5777, 10, -4 }, { 1751, 10, -4 }, { 3869, 10, -4 }, { -253, 10, -3 }, { 2889, 10, -4 }, { -3719, 10, -4 }, { 8933, 10, -4 }, { 207, 10, -4 }, { 1557, 10, -4 }, { 971, 10, -3 }, { -2018, 10, -4 }, { -8861, 10, -4 }, { 6773, 10, -4 }, { -11384, 10, -4 }, { 4251, 10, -4 }, { -4828, 10, -4 }, { -6922, 10, -4 }, { -11662, 10, -4 }, { 14577, 10, -4 }, { 909, 10, -4 }, { 16094, 10, -4 }, { -3094, 10, -4 }, { 12139, 10, -4 }, { -3674, 10, -4 }, { 18029, 10, -4 }, { 13398, 10, -4 }, { -148, 10, -2 }, { 13944, 10, -4 }, { -18592, 10, -4 }, { 9362, 10, -4 }, { -6821, 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 "000119A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 663947, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35569, 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 { "10062212 137 18261104128483572858", "10411042 1 18267018547458495707", "10616163 171 18411702050155022942", "10967382 1 18049440344591429520", "11578080 2 17462244107316656740", "11640471 11 17896899667990385132", "12054548 360 18268147741509581380", "12173636 292 18123183511440644005", "12403814 3 17677055650900749973", "12553582 1 18339361997376595531", "12788726 201 18409455764709437491", "13027679 85 18337959003644137497", "13140716 1 18339364162182024761", "13538477 17 18334574603753314498", "13583140 156 17559932382818912330", "14081887 123 18340753914999385464", "14178342 30 18191009133005940218", "14790565 3 18196379121931755305", "15420108 30 16967990265512901474", "15442244 35 18189332360656963794", "16752209 62 18337662014923612035", "16945 1 18341326700074518697", "17134986 127 17616538350076129901", "17492 89 18335421223312554042", "19591789 44 18410293589013580041", "200 152 18261109729316319846", "20510252 161 18340491066842078776", "20645476 183 18119815707287530788", "20905425 154 18198345250437527396", "21029758 11 18266455593320402655", "21452121 199 18193827365463742856", "21524375 3 17972604277245881449", "22182313 1 18122604309815770821", "23184049 29 18339356469753133464", "2334 1 18194679504366031137", "23402539 116 18411130329545612758", "23419403 2 17686292772650167388", "23557571 272 18060136488707352904", "23558518 356 18189060806717259410", "23559900 14 18199461074994327570", "2748010 2 18196075866964071385", "3091708 16 9060661354295625009", "352729 6 17907574727447064651", "394222 165 17538846880174985913", "4340502 62 16807311098654359377", "532947 4 17404306690272952476", "6438718 38 18059862727212324551", "6992083 37 17895763876773710444", "7164475 11 18409166597736924230", "7364860 26 17620476148218543067", "81228 2 18339377308733915905", "9709674 26 18271248197329377110", "9981440 41 17826521252095250160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3702, 10, -1 }, { 602, 10, -2 }, { 363, 10, -2 }, { 94, 10, -2 }, { 562, 10, -2 }, { 138, 10, -2 }, { -2, 10, -2 }, { -151, 10, -2 }, { -129, 10, -2 }, { -41, 10, -1 }, { 42, 10, -2 }, { 27, 10, -2 }, { -5, 10, -2 }, { -62, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 815569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1985, 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 { "26", "1 -0.57", "10 0.18", "11 0.09", "12 0.26", "13 0.31", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "20 0.15", "21 0.37", "3 -0.49", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.7", "5 -0.09", "6 -0.33", "7 0.06", "8 0.45", "9 -0.3" } }, { 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 { 14, 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 { "7", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "5 2 5 6 7 9 rings", "6 11 15 16 17 18 19 rings", "7 3 4 5 7 8 13 14 rings" } } }, count { heavy-atom 19, 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 2 } } }