PC-Compounds ::= { { id { id cid 9589687 }, 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 { br, o, o, o, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28 }, aid2 { 17, 24, 27, 9, 9, 11, 16, 12, 16, 8, 16, 37, 25, 27, 11, 12, 14, 13, 15, 18, 19, 17, 29, 20, 30, 20, 21, 31, 22, 32, 33, 23, 34, 23, 35, 36, 25, 26, 38, 28, 39, 28, 40 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 25, rtop 24, rbottom 38, 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 }, conformers { { x { { -73805, 10, -4 }, { 52735, 10, -4 }, { 84095, 10, -4 }, { 78272, 10, -4 }, { -91, 10, -2 }, { -14683, 10, -4 }, { 7683, 10, -4 }, { 16968, 10, -4 }, { 75091, 10, -4 }, { -32212, 10, -4 }, { -22291, 10, -4 }, { -2778, 10, -3 }, { -2511, 10, -3 }, { -45931, 10, -4 }, { -37418, 10, -4 }, { -6056, 10, -4 }, { -55345, 10, -4 }, { -26468, 10, -4 }, { -26455, 10, -4 }, { -5108, 10, -3 }, { -29181, 10, -4 }, { -29165, 10, -4 }, { -30528, 10, -4 }, { 40744, 10, -4 }, { 29098, 10, -4 }, { 41235, 10, -4 }, { 6163, 10, -3 }, { 55057, 10, -4 }, { -49393, 10, -4 }, { -3434, 10, -3 }, { -25444, 10, -4 }, { -2542, 10, -3 }, { -58238, 10, -4 }, { -30242, 10, -4 }, { -30215, 10, -4 }, { -32639, 10, -4 }, { 1015, 10, -3 }, { 31375, 10, -4 }, { 32989, 10, -4 }, { 59597, 10, -4 } }, y { { 1067, 10, -3 }, { 8411, 10, -4 }, { -7062, 10, -4 }, { 14103, 10, -4 }, { 422, 10, -4 }, { 23863, 10, -4 }, { 1676, 10, -3 }, { 7057, 10, -4 }, { 1844, 10, -4 }, { 7496, 10, -4 }, { -2268, 10, -4 }, { 20823, 10, -4 }, { -1648, 10, -3 }, { 4436, 10, -4 }, { 30877, 10, -4 }, { 13499, 10, -4 }, { 14681, 10, -4 }, { -23301, 10, -4 }, { -23305, 10, -4 }, { 27915, 10, -4 }, { -36984, 10, -4 }, { -36989, 10, -4 }, { -43827, 10, -4 }, { 2517, 10, -4 }, { 11543, 10, -4 }, { -109, 10, -2 }, { -186, 10, -3 }, { -13943, 10, -4 }, { -5872, 10, -4 }, { 41316, 10, -4 }, { -18111, 10, -4 }, { -18118, 10, -4 }, { 36098, 10, -4 }, { -42309, 10, -4 }, { -42319, 10, -4 }, { -5448, 10, -3 }, { 26588, 10, -4 }, { 22369, 10, -4 }, { -17882, 10, -4 }, { -23753, 10, -4 } }, z { { 15, 10, -4 }, { -13, 10, -4 }, { 15, 10, -4 }, { -4, 10, -3 }, { -5, 10, -4 }, { 5, 10, -4 }, { -12, 10, -4 }, { 6, 10, -4 }, { -7, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { -5, 10, -4 }, { 1, 10, -3 }, { 0, 10, 0 }, { -2, 10, -4 }, { -12085, 10, -4 }, { 12075, 10, -4 }, { 7, 10, -4 }, { -12086, 10, -4 }, { 12074, 10, -4 }, { -8, 10, -4 }, { 5, 10, -4 }, { -8, 10, -4 }, { 34, 10, -4 }, { 2, 10, -4 }, { 31, 10, -4 }, { -8, 10, -4 }, { 17, 10, -4 }, { -21585, 10, -4 }, { 21576, 10, -4 }, { 14, 10, -4 }, { -21493, 10, -4 }, { 21478, 10, -4 }, { -9, 10, -4 }, { -18, 10, -4 }, { -33, 10, -4 }, { 54, 10, -4 }, { 5, 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 "009253B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783624, 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 { 66103, 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 18266740379516971108", "10119406 146 18411422769700872447", "10411042 1 18050287274237458163", "10483366 6 18200294633763209679", "10940486 97 18334018327910533724", "11227688 84 17255974892305570062", "11315181 36 17561363984979882256", "11524674 6 17561078094591720711", "11578080 2 17344337003064895217", "11796584 16 18413672396914719986", "12616971 3 17022628589512164828", "12643181 29 18410570682881010162", "14659021 117 18192704768603360482", "14790565 3 18122344567231354649", "14844126 61 18339644546237522699", "14866123 147 18410575132815678315", "15021287 119 17385450924797228381", "15042514 8 18337393863737235371", "15131766 46 15432604027857850719", "15230672 131 18264768766938855186", "15250474 111 18261659420985481554", "15361156 5 17968387831217350188", "15849732 13 17822013086548190581", "15927050 60 18411416168911391375", "17492 89 18120937475361747653", "18681886 176 18334288756838435801", "19301679 30 18048885388063594707", "21133410 171 17331339662965574834", "21133410 52 15608474469386142964", "21133665 82 18340207362962172054", "21703447 108 17910377708803365929", "21781051 124 18042992968232518827", "23559900 14 18341886437640933480", "23569943 247 14116697324121707540", "249057 3 18334859419750981684", "335352 9 18411134741157793557", "3383291 50 18411420614180969867", "3610482 184 17896055346265880582", "395649 100 18335137631549111470", "4015057 19 17774421885144154065", "4073 2 18335703867083767362", "4403749 210 18059281180688990414", "44062 13 18412266163753995662", "4408954 64 16520228857671168363", "44802255 64 17458615684600737711", "4616759 239 18059845144217732528", "4625314 4 18410857656191410788", "4874694 18 18341323423747688406", "513202 73 18117570724436673731", "5364581 5 18126831919193228032", "559249 180 18409728469642666823", "58260988 114 16588886679840020427", "59755656 520 18409161096379170789", "6431902 208 18336827619307222630", "6669772 16 18270684139411693191", "6691757 9 18343027674944022609", "70251023 43 17546720913092703651", "7226269 152 18131070381593389921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53966, 10, -2 }, { 1968, 10, -2 }, { 447, 10, -2 }, { 82, 10, -2 }, { 4396, 10, -2 }, { 489, 10, -2 }, { 0, 10, 0 }, { -641, 10, -2 }, { 0, 10, 0 }, { -817, 10, -2 }, { 0, 10, 0 }, { -67, 10, -2 }, { 68, 10, -2 }, { -1, 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 { 1186295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2981, 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, 22, 21, 27, 20, 19, 28, 4, 17, 18, 3, 15, 9, 23, 26, 24, 2, 12, 25, 16, 6, 7, 14, 10, 13, 11, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.11", "11 0.31", "12 0.31", "14 -0.15", "15 -0.15", "16 0.72", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.05", "25 0.47", "26 -0.15", "27 0.22", "28 -0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.06", "39 0.15", "4 -0.52", "40 0.15", "5 -0.62", "6 -0.62", "7 -0.46", "8 -0.49", "9 0.96" } }, { 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 { 5, 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 { "13", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "4 5 6 7 16 cation", "5 2 24 26 27 28 rings", "6 10 12 14 15 17 20 rings", "6 13 18 19 21 22 23 rings", "6 5 6 10 11 12 16 rings" } } }, count { heavy-atom 28, 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 3 } } }