PC-Compound ::= { id { id cid 24700451 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 13, 21, 9, 5, 37, 6, 9, 22, 12, 7, 10, 11, 12, 9, 13, 16, 14, 23, 15, 24, 19, 17, 15, 25, 26, 18, 27, 20, 28, 20, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 3, right 12, rtop 19, rbottom 7, parity opposite, 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 }, conformers { { x { { 1836, 10, -3 }, { 686, 10, -3 }, { -11664, 10, -4 }, { -3018, 10, -4 }, { -14339, 10, -4 }, { -16685, 10, -4 }, { -26113, 10, -4 }, { 21125, 10, -4 }, { 7613, 10, -4 }, { -20846, 10, -4 }, { -39701, 10, -4 }, { -22107, 10, -4 }, { 25929, 10, -4 }, { -34434, 10, -4 }, { -43862, 10, -4 }, { 29028, 10, -4 }, { 38637, 10, -4 }, { 41737, 10, -4 }, { -27147, 10, -4 }, { 46541, 10, -4 }, { 24085, 10, -4 }, { -533, 10, -4 }, { -14254, 10, -4 }, { -47169, 10, -4 }, { -3769, 10, -3 }, { -54441, 10, -4 }, { 25394, 10, -4 }, { 43039, 10, -4 }, { 4789, 10, -3 }, { -18628, 10, -4 }, { -33561, 10, -4 }, { -32879, 10, -4 }, { 56439, 10, -4 }, { 16705, 10, -4 }, { 33044, 10, -4 }, { 25905, 10, -4 }, { -591, 10, -3 } }, y { { 8211, 10, -4 }, { -25711, 10, -4 }, { 35875, 10, -4 }, { -4936, 10, -4 }, { 23092, 10, -4 }, { -7458, 10, -4 }, { 2616, 10, -4 }, { -8253, 10, -4 }, { -13881, 10, -4 }, { -20274, 10, -4 }, { -128, 10, -4 }, { 16108, 10, -4 }, { 2541, 10, -4 }, { -23018, 10, -4 }, { -12945, 10, -4 }, { -13911, 10, -4 }, { 7674, 10, -4 }, { -8778, 10, -4 }, { 21963, 10, -4 }, { 2015, 10, -4 }, { 19198, 10, -4 }, { 4545, 10, -4 }, { -28641, 10, -4 }, { 7623, 10, -4 }, { -32993, 10, -4 }, { -15081, 10, -4 }, { -2231, 10, -3 }, { 16027, 10, -4 }, { -13179, 10, -4 }, { 25065, 10, -4 }, { 30583, 10, -4 }, { 14539, 10, -4 }, { 6005, 10, -4 }, { 22451, 10, -4 }, { 16216, 10, -4 }, { 27741, 10, -4 }, { 39486, 10, -4 } }, z { { -1519, 10, -3 }, { -3692, 10, -4 }, { 2445, 10, -4 }, { 1141, 10, -4 }, { -249, 10, -3 }, { -348, 10, -4 }, { 1705, 10, -4 }, { 2039, 10, -4 }, { -554, 10, -4 }, { -3951, 10, -4 }, { 155, 10, -4 }, { 5496, 10, -4 }, { -5376, 10, -4 }, { -5501, 10, -4 }, { -3448, 10, -4 }, { 12043, 10, -4 }, { -2787, 10, -4 }, { 14632, 10, -4 }, { 18715, 10, -4 }, { 7215, 10, -4 }, { -22249, 10, -4 }, { 3859, 10, -4 }, { -5733, 10, -4 }, { 1679, 10, -4 }, { -8309, 10, -4 }, { -4664, 10, -4 }, { 17908, 10, -4 }, { -8122, 10, -4 }, { 22424, 10, -4 }, { 24834, 10, -4 }, { 16673, 10, -4 }, { 24337, 10, -4 }, { 9242, 10, -4 }, { -29656, 10, -4 }, { -27801, 10, -4 }, { -15638, 10, -4 }, { -4508, 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 "0178E62300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 8379, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 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 18335699490085032495", "10498660 4 18413388735076910829", "10646746 165 18059851740949823202", "10670039 82 18411428297898269140", "11578080 2 18044065021201611213", "12107183 9 17689424997899771402", "12166972 35 18041552649958093484", "12173636 292 17915183404078451177", "12236239 1 18261105301320867882", "12403814 3 18336549322505597497", "12507557 5 17894905243711889950", "12553582 1 18341907328508774373", "12788726 201 18198923559262304577", "13009979 54 18334859407308665194", "13140716 1 18198904906340560219", "13583140 156 17201894017524674674", "13965767 371 17831865646545395032", "14178342 30 18265893558100108890", "14739800 52 18055339487417630024", "17349148 13 18187359943638016682", "17492 89 18335698304221216419", "192875 21 18113333124237539208", "200 152 18187074096484890399", "20510252 161 18272931605117774435", "20715895 44 17972304132811493029", "23402539 116 18272077344596665447", "23557571 272 17917439717311608868", "23558518 356 18266748970015753899", "23559900 14 18059300863970369822", "312423 11 18261407645153318514", "350125 39 17983306928089656123", "352729 6 18263370354977010178", "474 4 17894632586450945370", "6992083 37 18043527214170401444", "7064713 232 18269554940236646417", "7097593 13 18045774585810157618", "7471813 234 18195793283701052566", "7615 1 18333737922274729452", "9925002 15 16911982710999590703", "9981440 41 17033600856379930088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4046, 10, -1 }, { 865, 10, -2 }, { 3, 10, 0 }, { 139, 10, -2 }, { 236, 10, -2 }, { 16, 10, -1 }, { -16, 10, -2 }, { -141, 10, -2 }, { 127, 10, -2 }, { -212, 10, -2 }, { 0, 10, 0 }, { 98, 10, -2 }, { 75, 10, -2 }, { -224, 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 { 86306, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 225, 10, 0 } } } } }, 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 { 3, 29, 31, 4, 22, 35, 17, 11, 9, 28, 14, 26, 1, 23, 20, 7, 18, 34, 33, 30, 12, 38, 24, 8, 2, 5, 37, 36, 19, 32, 10, 16, 27, 15, 6, 13, 21, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.3", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.06", "2 -0.57", "20 -0.15", "21 0.28", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "33 0.15", "37 0.4", "4 -0.55", "5 -0.51", "6 0.12", "7 0.09", "8 0.09", "9 0.54" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 anion", "1 4 donor", "1 5 acceptor", "6 6 7 10 11 14 15 rings", "6 8 13 16 17 18 20 rings" } } }, count { heavy-atom 21, 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 5 } }