PC-Compounds ::= { { id { id cid 49778217 }, 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, 42, 43, 44, 45 }, element { o, o, o, n, n, c, c, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 9, 12, 19, 25, 21, 21, 22, 38, 24, 27, 7, 8, 12, 9, 13, 11, 14, 10, 15, 21, 17, 18, 28, 16, 29, 20, 30, 16, 31, 32, 19, 33, 34, 35, 36, 20, 37, 23, 24, 26, 39, 40, 41, 42, 43, 27, 44, 45 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, 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, 42, 43, 44, 45 }, conformers { { x { { -6063, 10, -4 }, { 70745, 10, -4 }, { -3758, 10, -3 }, { -32394, 10, -4 }, { -68481, 10, -4 }, { 15762, 10, -4 }, { 8391, 10, -4 }, { 29856, 10, -4 }, { -4966, 10, -4 }, { -15567, 10, -4 }, { 35996, 10, -4 }, { 6539, 10, -4 }, { 11528, 10, -4 }, { 37457, 10, -4 }, { -12218, 10, -4 }, { 1077, 10, -4 }, { 49734, 10, -4 }, { 28179, 10, -4 }, { 57336, 10, -4 }, { 51198, 10, -4 }, { -29344, 10, -4 }, { -4489, 10, -3 }, { -46121, 10, -4 }, { -5627, 10, -3 }, { 77904, 10, -4 }, { -58518, 10, -4 }, { -69288, 10, -4 }, { 7243, 10, -4 }, { 21807, 10, -4 }, { 32835, 10, -4 }, { -19989, 10, -4 }, { 3369, 10, -4 }, { 54635, 10, -4 }, { 34599, 10, -4 }, { 20624, 10, -4 }, { 2331, 10, -3 }, { 56497, 10, -4 }, { -24826, 10, -4 }, { -37501, 10, -4 }, { -56497, 10, -4 }, { 7456, 10, -3 }, { 77491, 10, -4 }, { 88417, 10, -4 }, { -59713, 10, -4 }, { -79172, 10, -4 } }, y { { -5309, 10, -4 }, { -10249, 10, -4 }, { 21215, 10, -4 }, { -541, 10, -4 }, { -6209, 10, -4 }, { -646, 10, -4 }, { 11275, 10, -4 }, { -3157, 10, -4 }, { 7879, 10, -4 }, { 16834, 10, -4 }, { -7181, 10, -4 }, { -1038, 10, -3 }, { 24541, 10, -4 }, { -1517, 10, -4 }, { 2997, 10, -3 }, { 3378, 10, -3 }, { -9565, 10, -4 }, { -9044, 10, -4 }, { -7925, 10, -4 }, { -3901, 10, -4 }, { 12817, 10, -4 }, { -7167, 10, -4 }, { -20581, 10, -4 }, { -488, 10, -4 }, { -8379, 10, -4 }, { -26816, 10, -4 }, { -19258, 10, -4 }, { -20884, 10, -4 }, { 27664, 10, -4 }, { 1622, 10, -4 }, { 37486, 10, -4 }, { 44067, 10, -4 }, { -12706, 10, -4 }, { -12083, 10, -4 }, { -16871, 10, -4 }, { 305, 10, -4 }, { -2434, 10, -4 }, { -6425, 10, -4 }, { -26275, 10, -4 }, { 991, 10, -3 }, { -15368, 10, -4 }, { 2041, 10, -4 }, { -10663, 10, -4 }, { -37262, 10, -4 }, { -23653, 10, -4 } }, z { { -4386, 10, -4 }, { -133, 10, -4 }, { -5939, 10, -4 }, { 116, 10, -3 }, { -4823, 10, -4 }, { -1521, 10, -4 }, { 753, 10, -4 }, { -966, 10, -4 }, { -113, 10, -3 }, { 171, 10, -4 }, { 10894, 10, -4 }, { -4595, 10, -4 }, { 4189, 10, -4 }, { -12547, 10, -4 }, { 3593, 10, -4 }, { 557, 10, -3 }, { 11175, 10, -4 }, { 23505, 10, -4 }, { -404, 10, -4 }, { -12266, 10, -4 }, { -1894, 10, -4 }, { 376, 10, -4 }, { 3827, 10, -4 }, { -385, 10, -3 }, { -12333, 10, -4 }, { 2957, 10, -4 }, { -1385, 10, -4 }, { -7049, 10, -4 }, { 5767, 10, -4 }, { -2188, 10, -3 }, { 4821, 10, -4 }, { 8234, 10, -4 }, { 20359, 10, -4 }, { 31849, 10, -4 }, { 22261, 10, -4 }, { 26467, 10, -4 }, { -21615, 10, -4 }, { 4569, 10, -4 }, { 7202, 10, -4 }, { -6771, 10, -4 }, { -20074, 10, -4 }, { -15685, 10, -4 }, { -10292, 10, -4 }, { 5594, 10, -4 }, { -2238, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F78E2900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894237, 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 { 45776, 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 { "10076449 9 17489595558953723350", "10411042 1 18412828014475649861", "10622 236 17460854225254664986", "12035758 1 17203313508684906778", "12166972 35 18040438806483809204", "12236239 1 18040999484873790246", "12516196 113 18412261752753952619", "12788726 201 18261109638646967818", "13631057 29 18335702711183767608", "13673619 4 17632579340631810944", "13690498 29 18187361030792094725", "13782708 43 17631454467417720958", "13862211 1 18412265038393397495", "14117953 113 18272367586477229999", "14123256 34 18411422838689107875", "14767858 380 17822014211681733810", "14849402 71 14332828453363046986", "14931854 50 17822005393839965051", "14955137 171 18059855099044789617", "15021287 119 13758068589211667938", "15183329 4 16008742515938349787", "15721738 202 17775286092972837104", "15927050 60 17693656334991328540", "16087824 20 18267022761955848573", "17138139 8 17894906373257024395", "17492 89 18194962929511777246", "18222031 100 18343865541290041451", "18335252 98 18273497871619417366", "18608769 82 18202001028174383142", "18681886 176 18407759253207856956", "19427546 20 18262238798640359165", "19841028 212 18051406577523212923", "20028762 73 18059854034505428183", "21033648 29 17131536263851459611", "21054139 6 18040436573290653914", "21150785 3 17603588534590403990", "21223535 225 14346065361805801975", "21267235 1 18413111666625785133", "2297311 6 18271529715139391060", "23522609 53 18119280374533784645", "23559900 14 18263638636552146105", "23569914 152 12978606040344131955", "249999 5 18055066829006802225", "2747138 104 18273212006584704912", "3004659 81 18113334236639376119", "329604 57 18408327700149861189", "335352 9 18409162196207530541", "3411729 13 18124587841567132368", "34797466 226 17632582661338174932", "439807 62 17894633691022581155", "465052 167 18342461481979023927", "469060 322 18270414792884406944", "484989 97 17969797447388114491", "5104073 3 18270966860239831393", "636775 8 18341906177795682494", "6700243 42 18123496923751931909", "7970288 3 18411980247728957575", "8863177 126 17971762318508277275", "9663363 56 18342167873598252719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 1817, 10, -2 }, { 285, 10, -2 }, { 116, 10, -2 }, { 26, 10, -2 }, { 224, 10, -2 }, { -4, 10, -1 }, { -1533, 10, -2 }, { 369, 10, -2 }, { 337, 10, -2 }, { -52, 10, -2 }, { -18, 10, -1 }, { -32, 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 { 1177208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 282, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 5, 13, 19, 15, 25, 27, 9, 16, 8, 22, 23, 20, 26, 17, 4, 11, 6, 12, 18, 7, 3, 21, 10, 24, 1, 14 } } } } }, 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 -0.28", "10 0.09", "11 -0.14", "12 -0.01", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 0.08", "2 -0.36", "20 -0.15", "21 0.54", "22 0.12", "23 -0.15", "24 0.16", "25 0.28", "26 -0.15", "27 0.16", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "44 0.15", "45 0.15", "5 -0.62", "6 -0.05", "8 0.05", "9 0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 6 7 9 12 rings", "6 5 22 23 24 26 27 rings", "6 7 9 10 13 15 16 rings", "6 8 11 14 17 19 20 rings" } } }, count { heavy-atom 27, 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 } } }