PC-Compounds ::= { { id { id cid 54705803 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 7, 37, 6, 4, 6, 10, 8, 11, 6, 7, 9, 8, 23, 12, 24, 25, 13, 14, 15, 16, 26, 27, 28, 17, 29, 18, 30, 19, 31, 20, 32, 21, 33, 21, 34, 22, 35, 22, 36, 38, 39 }, order { single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 32865, 10, -4 }, { 229, 10, -2 }, { 5178, 10, -4 }, { 151, 10, -3 }, { 29053, 10, -4 }, { 18811, 10, -4 }, { 24794, 10, -4 }, { 10816, 10, -4 }, { 43337, 10, -4 }, { -4454, 10, -4 }, { -12603, 10, -4 }, { 48737, 10, -4 }, { -12415, 10, -4 }, { -5796, 10, -4 }, { -17556, 10, -4 }, { -20956, 10, -4 }, { -21717, 10, -4 }, { -15098, 10, -4 }, { -30866, 10, -4 }, { -34264, 10, -4 }, { -23058, 10, -4 }, { -3922, 10, -3 }, { 7953, 10, -4 }, { 44253, 10, -4 }, { 49623, 10, -4 }, { 48116, 10, -4 }, { 59276, 10, -4 }, { 43376, 10, -4 }, { -1141, 10, -3 }, { 268, 10, -4 }, { -11243, 10, -4 }, { -17269, 10, -4 }, { -27897, 10, -4 }, { -16158, 10, -4 }, { -3473, 10, -3 }, { -40756, 10, -4 }, { 27497, 10, -4 }, { -303, 10, -2 }, { -4958, 10, -3 } }, y { { 2743, 10, -3 }, { -19171, 10, -4 }, { -3774, 10, -4 }, { 9781, 10, -4 }, { 3574, 10, -4 }, { -753, 10, -3 }, { 16292, 10, -4 }, { 19452, 10, -4 }, { -891, 10, -4 }, { -14489, 10, -4 }, { 14194, 10, -4 }, { -626, 10, -3 }, { -1567, 10, -3 }, { -23658, 10, -4 }, { 22597, 10, -4 }, { 9951, 10, -4 }, { -26019, 10, -4 }, { -34007, 10, -4 }, { 26759, 10, -4 }, { 14112, 10, -4 }, { -35188, 10, -4 }, { 22515, 10, -4 }, { 29939, 10, -4 }, { -8469, 10, -4 }, { 7503, 10, -4 }, { 1276, 10, -4 }, { -9009, 10, -4 }, { -15173, 10, -4 }, { -8698, 10, -4 }, { -22816, 10, -4 }, { 25953, 10, -4 }, { 3595, 10, -4 }, { -26954, 10, -4 }, { -41133, 10, -4 }, { 33286, 10, -4 }, { 10849, 10, -4 }, { 35485, 10, -4 }, { -43246, 10, -4 }, { 25759, 10, -4 } }, z { { -1604, 10, -4 }, { -1732, 10, -4 }, { -538, 10, -4 }, { -61, 10, -4 }, { -2229, 10, -4 }, { -1654, 10, -4 }, { -142, 10, -3 }, { -49, 10, -3 }, { -3548, 10, -4 }, { 462, 10, -4 }, { -447, 10, -4 }, { 9553, 10, -4 }, { 11855, 10, -4 }, { -9963, 10, -4 }, { 9523, 10, -4 }, { -10778, 10, -4 }, { 12824, 10, -4 }, { -8996, 10, -4 }, { 9161, 10, -4 }, { -11142, 10, -4 }, { 2398, 10, -4 }, { -1173, 10, -4 }, { -637, 10, -4 }, { -1142, 10, -3 }, { -6763, 10, -4 }, { 1748, 10, -3 }, { 8404, 10, -4 }, { 12946, 10, -4 }, { 20133, 10, -4 }, { -18945, 10, -4 }, { 17716, 10, -4 }, { -18788, 10, -4 }, { 21706, 10, -4 }, { -17122, 10, -4 }, { 16933, 10, -4 }, { -19215, 10, -4 }, { -766, 10, -4 }, { 3151, 10, -4 }, { -1459, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BE8B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 836289, 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 { 30446, 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 { "104564 63 18120662593239035789", "10688039 33 17825390949604095251", "10967382 1 18194684757073961438", "1100329 8 18410568475088543512", "11578080 2 17344333704013008099", "11680986 33 18268437845534928254", "12422481 6 18120970332616190555", "12553582 1 17691126363041183110", "12643181 29 18267594503654389422", "12788726 201 18119521295969460794", "13004483 165 18196370553228848019", "13052359 8 18408881824119601211", "13140716 1 18409726288211023144", "13583140 156 17312825956973564416", "138480 1 17114104365896891327", "13965767 371 17694834852669239155", "14178342 30 18338219540945216626", "14790565 3 18051144588116402292", "16728300 4 16738871906824703866", "16945 1 18337398132476064428", "17138139 8 17912606290799147173", "17357779 13 17906441487546647455", "19591789 44 17834680396518080174", "20775438 99 16257236791340295111", "21041028 32 18192716875910406643", "21197605 99 18338816576128617675", "21524375 3 18262237703375394045", "21641784 216 17609507368359074500", "22182313 1 18129402444050112086", "22907989 373 18193295184777551501", "2334 1 18193559089433300724", "23558518 356 18115871974080225232", "23559900 14 18342458111384303196", "23598288 3 18341048635565832454", "238 59 17538526991263883653", "25147074 1 18114744945166825900", "2748010 2 18196676024071712326", "283562 15 17904202877604096456", "3091708 16 8982984173618642907", "3380486 145 17906736161121687419", "350125 39 18193566777356351116", "352729 6 18342183262540102660", "404807 14 14901168998657263390", "4340502 62 18192446169266091857", "474 4 18196655099028027849", "5104073 3 18336251436997023464", "6138700 20 17691973661579399126", "6443956 14 17546165668025365559", "7164475 11 18193275415227378948", "81228 2 17971751327100994625", "8272917 22 17907019474518707949", "9709674 26 18342740723773038470", "9981440 41 17053540383405872880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43603, 10, -2 }, { 691, 10, -2 }, { 437, 10, -2 }, { 109, 10, -2 }, { 616, 10, -2 }, { 258, 10, -2 }, { -9, 10, -2 }, { -311, 10, -2 }, { -4, 10, -1 }, { -388, 10, -2 }, { -2, 10, -1 }, { -59, 10, -2 }, { 25, 10, -2 }, { -5, 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 { 952648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 3, 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 { "33", "1 -0.53", "10 0.12", "11 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.15", "39 0.15", "4 0.08", "5 -0.12", "6 0.62", "7 0.08", "8 -0.15", "9 0.14" } }, { 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 { 3, 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 { "6", "1 1 donor", "1 12 hydrophobe", "1 2 acceptor", "6 10 13 14 17 18 21 rings", "6 11 15 16 19 20 22 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 22, 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 3 } } }