PC-Compound ::= { id { id cid 1759977 }, 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, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 20 }, aid2 { 17, 11, 17, 34, 4, 16, 18, 15, 6, 7, 21, 22, 8, 23, 24, 9, 10, 12, 25, 26, 13, 27, 14, 28, 13, 14, 29, 30, 31, 32, 33, 17, 19, 20, 35, 36, 19, 37, 38, 39, 40, 41 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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, 40, 41 }, conformers { { x { { -13096, 10, -4 }, { -8672, 10, -4 }, { -48215, 10, -4 }, { -34955, 10, -4 }, { 47498, 10, -4 }, { 55144, 10, -4 }, { 32583, 10, -4 }, { 70251, 10, -4 }, { 2569, 10, -3 }, { 25986, 10, -4 }, { 5133, 10, -4 }, { 77906, 10, -4 }, { 11886, 10, -4 }, { 12183, 10, -4 }, { -31102, 10, -4 }, { -56607, 10, -4 }, { -16599, 10, -4 }, { -5234, 10, -3 }, { -4099, 10, -3 }, { -61684, 10, -4 }, { 50241, 10, -4 }, { 50424, 10, -4 }, { 52422, 10, -4 }, { 52267, 10, -4 }, { 73244, 10, -4 }, { 73004, 10, -4 }, { 30861, 10, -4 }, { 31406, 10, -4 }, { 75615, 10, -4 }, { 75386, 10, -4 }, { 88684, 10, -4 }, { 6517, 10, -4 }, { 7832, 10, -4 }, { -1323, 10, -3 }, { -50801, 10, -4 }, { -65011, 10, -4 }, { -62732, 10, -4 }, { -40385, 10, -4 }, { -67599, 10, -4 }, { -68004, 10, -4 }, { -53376, 10, -4 } }, y { { 21528, 10, -4 }, { -1453, 10, -4 }, { -3343, 10, -4 }, { -4948, 10, -4 }, { -3188, 10, -4 }, { -157, 10, -3 }, { -2729, 10, -4 }, { -1689, 10, -4 }, { -14497, 10, -4 }, { 9458, 10, -4 }, { -1878, 10, -4 }, { 322, 10, -4 }, { -1407, 10, -3 }, { 9886, 10, -4 }, { 7435, 10, -4 }, { -14846, 10, -4 }, { 995, 10, -3 }, { 9622, 10, -4 }, { 17014, 10, -4 }, { -21006, 10, -4 }, { -12665, 10, -4 }, { 4689, 10, -4 }, { -9631, 10, -4 }, { 7852, 10, -4 }, { -11217, 10, -4 }, { 6251, 10, -4 }, { -24038, 10, -4 }, { 18669, 10, -4 }, { -7623, 10, -4 }, { 9935, 10, -4 }, { 185, 10, -4 }, { -23314, 10, -4 }, { 19746, 10, -4 }, { -10377, 10, -4 }, { -22153, 10, -4 }, { -11634, 10, -4 }, { 12453, 10, -4 }, { 27718, 10, -4 }, { -13803, 10, -4 }, { -29677, 10, -4 }, { -24308, 10, -4 } }, z { { -2733, 10, -4 }, { -434, 10, -4 }, { 4772, 10, -4 }, { 328, 10, -3 }, { -845, 10, -3 }, { 4706, 10, -4 }, { -6321, 10, -4 }, { 2382, 10, -4 }, { -38, 10, -2 }, { -6917, 10, -4 }, { -2405, 10, -4 }, { 15365, 10, -4 }, { -1831, 10, -4 }, { -4947, 10, -4 }, { 138, 10, -3 }, { 713, 10, -3 }, { -734, 10, -4 }, { 3814, 10, -4 }, { 1536, 10, -4 }, { -5794, 10, -4 }, { -13262, 10, -4 }, { -15513, 10, -4 }, { 11636, 10, -4 }, { 9544, 10, -4 }, { -2136, 10, -4 }, { -4657, 10, -4 }, { -3315, 10, -4 }, { -8873, 10, -4 }, { 22538, 10, -4 }, { 19958, 10, -4 }, { 13469, 10, -4 }, { 147, 10, -4 }, { -5568, 10, -4 }, { 1333, 10, -4 }, { 12872, 10, -4 }, { 13382, 10, -4 }, { 4791, 10, -4 }, { 235, 10, -4 }, { -11545, 10, -4 }, { -3645, 10, -4 }, { -12119, 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 "001ADAE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 346737, 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 { "10 15 18341609344052415536", "106641 1 16630243697116847935", "11315181 36 18410577288619923673", "11646440 116 17561083618616190432", "12091667 2 17095245800255639421", "12236239 1 17748829605556646356", "12596602 18 17846501392052043602", "12616971 3 17313966155185134093", "12730499 353 17418379074147304846", "13533116 47 16805321060301968240", "13668630 136 14706930631597966288", "13862211 1 18261112988842647374", "13914758 101 15719381802893417405", "13964095 4 8862944987514263626", "14251732 16 18343301479082586778", "14251752 14 9871754581226575322", "14251764 18 18040999566478233812", "14461889 52 18272368690009797306", "14849402 71 17916583288618655888", "15048467 5 13398630546089862304", "15183329 4 7925639907810877988", "17093844 174 18413389813820798497", "1768 4 16702011042013216792", "18006028 8 14490192700903111734", "19489759 90 17240203218512252997", "200 152 18412550894637605109", "20028762 73 18412266163849617222", "20621476 66 9655587318130468751", "20735858 18 18411698786280058018", "21054139 6 18260829323538675971", "21095123 145 16343418522415714654", "21130935 74 18271247123545673170", "21267235 1 18337404802507397799", "21637258 2 15574705886317196096", "21709351 56 18186240632511544181", "22079108 93 18059851779826003126", "22224240 67 17918270956950884470", "23081809 10 17604159163876759340", "23402539 116 17967816033135141181", "23559900 14 18195248810855369239", "2916195 48 17989481910272157192", "29717793 49 11963392925835444346", "300161 21 18338517426744187925", "328311 84 17703796891012625782", "4214541 1 18409737231829741765", "4340502 62 17775568628991053278", "474229 33 18410295808820790022", "5104073 3 18268718203360881906", "59682541 35 18271520992450995650", "67856867 119 18261680358228278412", "7495541 125 18131072670668104841", "9709674 26 18335999592488198387", "9953998 17 17489591190793083523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39078, 10, -2 }, { 1878, 10, -2 }, { 175, 10, -2 }, { 92, 10, -2 }, { 1298, 10, -2 }, { 8, 10, -2 }, { -14, 10, -2 }, { 458, 10, -2 }, { -6, 10, 0 }, { -289, 10, -2 }, { 17, 10, -2 }, { 101, 10, -2 }, { 5, 10, -2 }, { -4, 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 { 814204, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2238, 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, 35, 44, 25, 20, 38, 16, 43, 24, 33, 9, 29, 41, 8, 19, 10, 7, 30, 36, 6, 2, 31, 21, 37, 39, 40, 26, 15, 18, 17, 28, 42, 3, 11, 34, 32, 13, 5, 23, 14, 4, 12, 22, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "23", "1 -0.57", "10 -0.15", "11 0.12", "13 -0.15", "14 -0.15", "15 0.2", "16 0.26", "17 0.72", "18 -0.3", "19 -0.15", "2 -0.55", "27 0.15", "28 0.15", "3 0.31", "32 0.15", "33 0.15", "34 0.37", "37 0.15", "38 0.15", "4 -0.71", "5 0.14", "7 -0.14", "9 -0.15" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 12 hydrophobe", "1 2 donor", "1 4 acceptor", "5 3 4 15 18 19 rings", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 20, 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 } }