PC-Compounds ::= { { id { id cid 13851765 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 8, 12, 12, 32, 17, 23, 18, 35, 22, 23, 10, 11, 26, 13, 16, 23, 37, 38, 11, 12, 24, 13, 25, 14, 27, 28, 15, 17, 29, 16, 18, 19, 30, 31, 20, 21, 33, 21, 34, 22, 36 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 13, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 17, bottom 15, below 29, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -1306, 10, -4 }, { -24095, 10, -4 }, { -3108, 10, -3 }, { 3566, 10, -4 }, { 56355, 10, -4 }, { -40113, 10, -4 }, { -12502, 10, -4 }, { 10899, 10, -4 }, { -53591, 10, -4 }, { -11606, 10, -4 }, { 196, 10, -4 }, { -11276, 10, -4 }, { 11818, 10, -4 }, { -8021, 10, -4 }, { 6695, 10, -4 }, { 15758, 10, -4 }, { -18053, 10, -4 }, { 11541, 10, -4 }, { 29302, 10, -4 }, { 25061, 10, -4 }, { 33914, 10, -4 }, { 48, 10, -1 }, { -41464, 10, -4 }, { -17579, 10, -4 }, { 2834, 10, -4 }, { -11992, 10, -4 }, { 21257, 10, -4 }, { 11615, 10, -4 }, { -9429, 10, -4 }, { -17271, 10, -4 }, { -16649, 10, -4 }, { -2515, 10, -3 }, { 36209, 10, -4 }, { 2863, 10, -3 }, { -1752, 10, -4 }, { 51058, 10, -4 }, { -54191, 10, -4 }, { -62318, 10, -4 } }, y { { -18983, 10, -4 }, { -14015, 10, -4 }, { 78, 10, -2 }, { 30045, 10, -4 }, { 3607, 10, -4 }, { 2262, 10, -3 }, { -31891, 10, -4 }, { -17706, 10, -4 }, { 9726, 10, -4 }, { -17419, 10, -4 }, { -25404, 10, -4 }, { -11967, 10, -4 }, { -2745, 10, -3 }, { 3294, 10, -4 }, { 6072, 10, -4 }, { -4756, 10, -4 }, { 11501, 10, -4 }, { 19019, 10, -4 }, { -2487, 10, -4 }, { 21155, 10, -4 }, { 10419, 10, -4 }, { 12685, 10, -4 }, { 14134, 10, -4 }, { -1176, 10, -3 }, { -24852, 10, -4 }, { -3671, 10, -3 }, { -26591, 10, -4 }, { -37583, 10, -4 }, { 6162, 10, -4 }, { 22208, 10, -4 }, { 9864, 10, -4 }, { -7731, 10, -4 }, { -10892, 10, -4 }, { 31275, 10, -4 }, { 29265, 10, -4 }, { 23114, 10, -4 }, { 267, 10, -3 }, { 13387, 10, -4 } }, z { { -13832, 10, -4 }, { -12105, 10, -4 }, { -2706, 10, -4 }, { -2449, 10, -4 }, { 4373, 10, -4 }, { 1242, 10, -3 }, { 10126, 10, -4 }, { -6932, 10, -4 }, { -1027, 10, -4 }, { 8154, 10, -4 }, { 13248, 10, -4 }, { -6039, 10, -4 }, { 3964, 10, -4 }, { -7031, 10, -4 }, { -4138, 10, -4 }, { -4126, 10, -4 }, { 1277, 10, -4 }, { -1799, 10, -4 }, { -1284, 10, -4 }, { 926, 10, -4 }, { 1246, 10, -4 }, { 4068, 10, -4 }, { 3669, 10, -4 }, { 15141, 10, -4 }, { 23708, 10, -4 }, { 1158, 10, -4 }, { 9465, 10, -4 }, { -233, 10, -4 }, { -17569, 10, -4 }, { -542, 10, -4 }, { 12023, 10, -4 }, { -19436, 10, -4 }, { -127, 10, -3 }, { 2711, 10, -4 }, { -10561, 10, -4 }, { 5974, 10, -4 }, { -829, 10, -3 }, { 2623, 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 "00D35C7500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 853897, 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 { 56422, 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 { "10382601 240 18266184919949032409", "10493431 412 18410575089042819136", "10906281 52 18339934796227863188", "10948715 1 18342459226952284315", "10967382 1 18410292463151860836", "1100329 8 18410293657316780136", "11036077 3 18335422344261010066", "12592029 89 18334858273004789169", "12633257 1 18187351156588428040", "12716301 132 17972351587271850902", "12788726 201 17904214967736451207", "13140716 1 18338233890067513936", "13583140 156 15791998000372815708", "14022347 108 18336274457731455476", "14787075 74 18343861121890493937", "14790565 3 18409456868891579356", "15295992 7 18059009622111557584", "15420108 30 18057036913952952517", "16945 1 17906739455271595070", "19591789 44 18049726218057853876", "20691752 17 18187363190490692567", "20739085 24 18044670697642238092", "21197605 99 18194977446896578171", "21403212 168 18336253549028837856", "21421861 104 17828770534245703913", "21524375 3 18412825793956257669", "22182313 1 18057351507089965774", "2334 1 18266458900466326316", "23419403 2 17267560167011900118", "23558518 356 18049156966965565613", "23559900 14 18412549821639580084", "2748010 2 18341629143429780454", "298252 57 17775282768156193143", "335352 9 18411699885955365868", "34934 24 18342168921981931157", "350125 39 18192719070743943021", "404807 14 15547447674193633486", "4340502 62 18334021566895597033", "474 4 18410573985478836581", "5104073 3 18263632035335229488", "58807428 26 18335690633835906338", "5939293 188 17692251833477832269", "9981440 41 16764757034325165032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42317, 10, -2 }, { 777, 10, -2 }, { 344, 10, -2 }, { 102, 10, -2 }, { 5, 10, -1 }, { 135, 10, -2 }, { -1, 10, -2 }, { -592, 10, -2 }, { -156, 10, -2 }, { -94, 10, -2 }, { -83, 10, -2 }, { -41, 10, -2 }, { 44, 10, -2 }, { -28, 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 { 929975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2248, 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 "2010.07.16" }, value ivec { 5, 4, 8, 1, 7, 3, 6, 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 -0.26", "10 -0.04", "11 -0.04", "12 0.65", "13 0.46", "14 0.14", "15 -0.14", "16 0.1", "17 0.28", "18 0.08", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.09", "22 0.42", "23 0.78", "24 0.1", "25 0.1", "26 0.36", "3 -0.43", "32 0.4", "33 0.15", "34 0.15", "35 0.45", "36 0.06", "37 0.37", "38 0.37", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.68", "8 -0.49", "9 -0.8" } }, { 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 { 48, 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 { "11", "1 2 acceptor", "1 2 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "6 1 8 12 14 15 16 rings", "6 15 16 18 19 20 21 rings", "7 1 7 8 10 11 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }