PC-Compounds ::= { { id { id cid 70042941 }, 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 { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 11, 5, 9, 13, 19, 23, 5, 6, 7, 11, 8, 24, 25, 9, 12, 10, 26, 27, 14, 11, 15, 28, 29, 30, 16, 31, 17, 32, 18, 33, 17, 34, 35, 19, 20, 21, 22, 36, 37, 38, 39, 23, 40, 41 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 11, right 15, rtop 18, rbottom 33, parity any, 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 { { -4693, 10, -4 }, { -29021, 10, -4 }, { 5309, 10, -3 }, { -14509, 10, -4 }, { -15549, 10, -4 }, { -141, 10, -3 }, { -27539, 10, -4 }, { 9211, 10, -4 }, { -3633, 10, -3 }, { 9241, 10, -4 }, { -4056, 10, -4 }, { -31061, 10, -4 }, { -35224, 10, -4 }, { -50545, 10, -4 }, { 20437, 10, -4 }, { -48619, 10, -4 }, { -56442, 10, -4 }, { 34145, 10, -4 }, { 4052, 10, -3 }, { 41122, 10, -4 }, { 33598, 10, -4 }, { 54075, 10, -4 }, { 59558, 10, -4 }, { -228, 10, -3 }, { 1703, 10, -4 }, { 7121, 10, -4 }, { 1891, 10, -3 }, { -32755, 10, -4 }, { -40139, 10, -4 }, { -23085, 10, -4 }, { -29039, 10, -4 }, { -56549, 10, -4 }, { 19986, 10, -4 }, { -5377, 10, -3 }, { -67241, 10, -4 }, { 36608, 10, -4 }, { 30586, 10, -4 }, { 40242, 10, -4 }, { 24792, 10, -4 }, { 59703, 10, -4 }, { 69628, 10, -4 } }, y { { 23257, 10, -4 }, { 537, 10, -3 }, { -6261, 10, -4 }, { -11637, 10, -4 }, { 2187, 10, -4 }, { -18693, 10, -4 }, { -17084, 10, -4 }, { -963, 10, -3 }, { -6526, 10, -4 }, { 4285, 10, -4 }, { 11114, 10, -4 }, { -31421, 10, -4 }, { 17883, 10, -4 }, { -5635, 10, -4 }, { 10795, 10, -4 }, { 18645, 10, -4 }, { 6429, 10, -4 }, { 5638, 10, -4 }, { -1377, 10, -4 }, { 7778, 10, -4 }, { -4036, 10, -4 }, { 2906, 10, -4 }, { -3987, 10, -4 }, { -27904, 10, -4 }, { -21517, 10, -4 }, { -8686, 10, -4 }, { -14638, 10, -4 }, { -34484, 10, -4 }, { -33566, 10, -4 }, { -37673, 10, -4 }, { 26755, 10, -4 }, { -14665, 10, -4 }, { 20782, 10, -4 }, { 28151, 10, -4 }, { 7319, 10, -4 }, { 13218, 10, -4 }, { 5334, 10, -4 }, { -9283, 10, -4 }, { -10353, 10, -4 }, { 4454, 10, -4 }, { -7989, 10, -4 } }, z { { -1272, 10, -4 }, { -168, 10, -4 }, { -8691, 10, -4 }, { 1294, 10, -4 }, { 51, 10, -3 }, { 2031, 10, -4 }, { 1097, 10, -4 }, { 8417, 10, -4 }, { 199, 10, -4 }, { 2507, 10, -4 }, { 386, 10, -4 }, { 1693, 10, -4 }, { -1036, 10, -4 }, { -387, 10, -4 }, { -922, 10, -4 }, { -1574, 10, -4 }, { -124, 10, -3 }, { 475, 10, -4 }, { -9633, 10, -4 }, { 12311, 10, -4 }, { -22614, 10, -4 }, { 13659, 10, -4 }, { 2961, 10, -4 }, { 7902, 10, -4 }, { -8102, 10, -4 }, { 19161, 10, -4 }, { 7583, 10, -4 }, { 12065, 10, -4 }, { -4039, 10, -4 }, { -2448, 10, -4 }, { -1242, 10, -4 }, { -129, 10, -4 }, { -5209, 10, -4 }, { -2243, 10, -4 }, { -1689, 10, -4 }, { 2057, 10, -3 }, { -27407, 10, -4 }, { -29568, 10, -4 }, { -21087, 10, -4 }, { 22793, 10, -4 }, { 3508, 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 "042CC53D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 585969, 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 { 35705, 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 18040714800607255554", "10411042 1 17905044004432556971", "11578080 2 13685203906700403969", "11646440 116 18272097097541578745", "11796584 16 18411703171558159930", "12011746 2 18408879634271654557", "12236239 1 17530684316419551692", "12390115 104 18198913522356484609", "12403814 3 17095519574540410117", "12616971 3 16950280724019505150", "12838862 33 18265031601857565437", "13140716 1 18336824320313182841", "13402501 40 18201998820202035184", "13533116 47 14261359020709524660", "13544592 145 18201444657735747526", "13583140 156 15482100691044333234", "13675066 3 18131069385075846720", "13862211 1 18336261327694574187", "14386348 63 18131356306224095654", "14573314 32 17989209222097037288", "14790565 3 18193841440483178017", "15042514 8 18264491874787058547", "15099037 51 18410294713635589597", "15131766 46 15648764711207166551", "15183329 4 18409731737775026007", "15196674 1 18337109089365863272", "15375358 24 18131913762851002846", "15788980 27 18259987088956793400", "1601671 61 18261390022707285253", "17349148 13 17676205780057308818", "17844677 252 18337677519629106144", "1813 80 16732981982127923086", "19141452 34 17988360467871532815", "19489759 90 18343299262789914641", "200 152 16056600932669159768", "20645477 70 16845580786000375764", "21033648 144 15936977473750809022", "21033648 29 17631718452437893200", "21267235 1 18335707178345394315", "21279426 13 18197218044496129917", "21859007 373 17969478468741644773", "22122407 14 15792023233875788981", "2215653 11 18060142016150954126", "22182313 1 18200614547963872487", "23402539 116 18341887510991652596", "23536379 177 16343704305265812793", "23557571 272 18343589538033178636", "23559900 14 18343025489095747756", "3004659 81 18259990375329617428", "335352 9 18409165532948668093", "3545911 37 18411138022095692763", "4015057 19 17560502015361670721", "4073 2 18188491393349377570", "4214541 1 18410572898630454249", "4340502 62 15913328017844995836", "5104073 3 18337954622286957544", "5283173 99 18059295357427021225", "5385378 56 18266466404101266251", "542803 24 17168145632990205136", "559249 180 18333726897025251827", "59755656 215 18339644439031944022", "59755656 520 16660364779273074947", "633830 44 17313108591844372858", "67856867 119 18116434933093625484", "7226269 152 18342738502906188073", "9709674 26 18195247951587421475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4575, 10, -1 }, { 1335, 10, -2 }, { 217, 10, -2 }, { 11, 10, -1 }, { 594, 10, -2 }, { 78, 10, -2 }, { 38, 10, -2 }, { -121, 10, -2 }, { -11, 10, -2 }, { -302, 10, -2 }, { -1, 10, -1 }, { 185, 10, -2 }, { 8, 10, -2 }, { 68, 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 { 101755, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2436, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 4, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 -0.12", "11 0.64", "12 0.18", "13 -0.18", "14 -0.11", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.03", "19 0.17", "2 0.33", "20 -0.15", "21 0.14", "22 -0.15", "23 0.16", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.18", "40 0.15", "41 0.15", "5 -0.24", "6 0.18", "7 -0.18", "8 0.14", "9 -0.2" } }, { 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 { 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 acceptor", "5 2 4 5 7 9 rings", "6 2 9 13 14 16 17 rings", "6 3 18 19 20 22 23 rings", "6 4 5 6 8 10 11 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }