PC-Compounds ::= { { id { id cid 10475633 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 9, 17, 3, 9, 17, 24, 24, 25, 54, 26, 63, 64, 9, 12, 13, 29, 9, 14, 15, 30, 12, 14, 16, 31, 13, 15, 16, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 18, 19, 20, 43, 44, 21, 45, 46, 22, 47, 48, 22, 49, 50, 23, 51, 24, 52, 53, 26, 55, 56, 27, 28, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 16074, 10, -4 }, { 30762, 10, -4 }, { 22662, 10, -4 }, { -42671, 10, -4 }, { -48342, 10, -4 }, { -72922, 10, -4 }, { 39953, 10, -4 }, { 29483, 10, -4 }, { 28905, 10, -4 }, { 38213, 10, -4 }, { 54338, 10, -4 }, { 37737, 10, -4 }, { 53763, 10, -4 }, { 27291, 10, -4 }, { 43314, 10, -4 }, { 51982, 10, -4 }, { 11825, 10, -4 }, { 39, 10, -4 }, { 7937, 10, -4 }, { -12402, 10, -4 }, { -4487, 10, -4 }, { -16286, 10, -4 }, { -28411, 10, -4 }, { -40413, 10, -4 }, { -60478, 10, -4 }, { -60165, 10, -4 }, { -58991, 10, -4 }, { -48707, 10, -4 }, { 39716, 10, -4 }, { 21706, 10, -4 }, { 36598, 10, -4 }, { 64152, 10, -4 }, { 4547, 10, -3 }, { 28104, 10, -4 }, { 55753, 10, -4 }, { 61631, 10, -4 }, { 17378, 10, -4 }, { 27553, 10, -4 }, { 43696, 10, -4 }, { 45036, 10, -4 }, { 59872, 10, -4 }, { 52551, 10, -4 }, { 2771, 10, -4 }, { -2261, 10, -4 }, { 62, 10, -2 }, { 16245, 10, -4 }, { -10541, 10, -4 }, { -20496, 10, -4 }, { -7224, 10, -4 }, { -2142, 10, -4 }, { -18943, 10, -4 }, { -25807, 10, -4 }, { -31372, 10, -4 }, { -45956, 10, -4 }, { -68588, 10, -4 }, { -62458, 10, -4 }, { -4942, 10, -3 }, { -59588, 10, -4 }, { -66979, 10, -4 }, { -38929, 10, -4 }, { -48918, 10, -4 }, { -49339, 10, -4 }, { -73212, 10, -4 }, { -80653, 10, -4 } }, y { { -4514, 10, -4 }, { -10623, 10, -4 }, { -22262, 10, -4 }, { -18578, 10, -4 }, { -1686, 10, -4 }, { 20264, 10, -4 }, { -4167, 10, -4 }, { 12834, 10, -4 }, { -1842, 10, -4 }, { 19949, 10, -4 }, { 13395, 10, -4 }, { 5305, 10, -4 }, { -1209, 10, -4 }, { 22285, 10, -4 }, { 15763, 10, -4 }, { 2276, 10, -3 }, { -16777, 10, -4 }, { -14084, 10, -4 }, { -26565, 10, -4 }, { -9469, 10, -4 }, { -21983, 10, -4 }, { -19382, 10, -4 }, { -14297, 10, -4 }, { -12011, 10, -4 }, { 264, 10, -3 }, { 17394, 10, -4 }, { 26816, 10, -4 }, { 20043, 10, -4 }, { -14549, 10, -4 }, { 14642, 10, -4 }, { 26646, 10, -4 }, { 15448, 10, -4 }, { 3587, 10, -4 }, { 3217, 10, -4 }, { -8019, 10, -4 }, { -2984, 10, -4 }, { 20669, 10, -4 }, { 32717, 10, -4 }, { 26144, 10, -4 }, { 9404, 10, -4 }, { 21323, 10, -4 }, { 33221, 10, -4 }, { -6402, 10, -4 }, { -23141, 10, -4 }, { -36522, 10, -4 }, { -27681, 10, -4 }, { 434, 10, -4 }, { -82, 10, -2 }, { -29648, 10, -4 }, { -12881, 10, -4 }, { -28908, 10, -4 }, { -501, 10, -3 }, { -21607, 10, -4 }, { 2715, 10, -4 }, { 961, 10, -4 }, { -3866, 10, -4 }, { 25522, 10, -4 }, { 37328, 10, -4 }, { 25028, 10, -4 }, { 18474, 10, -4 }, { 3037, 10, -3 }, { 13399, 10, -4 }, { 3004, 10, -3 }, { 19001, 10, -4 } }, z { { -1571, 10, -4 }, { 15161, 10, -4 }, { 11782, 10, -4 }, { 6386, 10, -4 }, { -8534, 10, -4 }, { 9155, 10, -4 }, { -6513, 10, -4 }, { 884, 10, -3 }, { 407, 10, -3 }, { -13746, 10, -4 }, { 4512, 10, -4 }, { -18477, 10, -4 }, { -327, 10, -4 }, { -3148, 10, -4 }, { 14994, 10, -4 }, { -7472, 10, -4 }, { 4337, 10, -4 }, { 13732, 10, -4 }, { -6743, 10, -4 }, { 6152, 10, -4 }, { -1437, 10, -3 }, { -4904, 10, -4 }, { -12681, 10, -4 }, { -3742, 10, -4 }, { -1991, 10, -4 }, { 2427, 10, -4 }, { -9631, 10, -4 }, { 12304, 10, -4 }, { -1003, 10, -3 }, { 16357, 10, -4 }, { -22265, 10, -4 }, { 8931, 10, -4 }, { -26068, 10, -4 }, { -23285, 10, -4 }, { 8033, 10, -4 }, { -7764, 10, -4 }, { -7548, 10, -4 }, { 239, 10, -4 }, { 18525, 10, -4 }, { 2376, 10, -3 }, { -14957, 10, -4 }, { -422, 10, -3 }, { 21073, 10, -4 }, { 19489, 10, -4 }, { -2465, 10, -4 }, { -1382, 10, -3 }, { 1795, 10, -4 }, { 13416, 10, -4 }, { -21718, 10, -4 }, { -20037, 10, -4 }, { -112, 10, -4 }, { -17911, 10, -4 }, { -203, 10, -2 }, { -1737, 10, -3 }, { -9188, 10, -4 }, { 6616, 10, -4 }, { -14804, 10, -4 }, { -6563, 10, -4 }, { -16923, 10, -4 }, { 7614, 10, -4 }, { 15984, 10, -4 }, { 21001, 10, -4 }, { 12037, 10, -4 }, { 2629, 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 "009FD87100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 519638, 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 { 7342, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10670039 82 18272087218942490301", "10674148 151 18334584573158724196", "11720765 8 17559966424708309510", "12422481 6 17822006476424626381", "12633257 1 16515681199319642951", "13167372 99 18408321098980058880", "13690498 29 17201624774789078895", "13785724 45 17977940181912992986", "13878862 14 18044070394763912909", "14251751 18 9007057955218731831", "14251764 75 17751375086164725972", "14341114 328 17676483982036974191", "14347329 18 18131066013864279475", "14347332 77 10231756683015462891", "14790565 3 18409730698609517229", "14840074 17 18334583421633098437", "14848178 5 9583523096836112231", "15001296 14 18337390538979699097", "15163728 17 18272661134174408335", "15183329 4 16845580820275763139", "15188451 53 10665223774508727097", "15238133 3 18187645847200561812", "15575132 122 18272655679708067895", "17134984 74 12535335801386227765", "20567600 247 10303813176997996029", "20567600 9 18342464694582828423", "20626108 58 10375877359152317798", "20691028 202 18338798902217270937", "20715895 44 18202002127200174742", "21033648 29 18272079560846886400", "21298829 104 18411134775380362040", "21302155 148 18408885110234059989", "21774942 28 17775003458186183688", "22122407 14 18261118516671539337", "22393880 68 17703500095312556923", "23559900 14 18058167211790645143", "249057 25 18266152025391026903", "25122255 55 8430315758061391073", "2748736 6 18411691076713833949", "2838139 119 18342168999101158933", "338550 245 18260268546654220509", "3680242 22 17967522476631834528", "392239 28 16660358216647201463", "4058900 60 18410299098818954059", "4144715 1 18334305279134408051", "5104073 3 17821444664680015851", "57724786 102 18337667521288470231", "59682541 52 15841278051558306901", "6608658 132 18130492107824014413", "7808743 9 18413103979325707543", "960060 61 14333135220890037658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1648, 10, -2 }, { 324, 10, -2 }, { 148, 10, -2 }, { 214, 10, -1 }, { 3, 10, -1 }, { 6, 10, -2 }, { 144, 10, -1 }, { -4, 10, -2 }, { 177, 10, -2 }, { 26, 10, -2 }, { -67, 10, -2 }, { 6, 10, -2 }, { -106, 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 { 115855, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 296, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 36, 20, 37, 6, 11, 27, 21, 8, 26, 31, 16, 48, 47, 38, 29, 25, 44, 32, 5, 46, 28, 41, 19, 45, 1, 40, 18, 34, 22, 4, 42, 30, 15, 49, 3, 12, 23, 17, 7, 9, 35, 13, 43, 33, 14, 39, 50, 24, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.56", "17 0.56", "2 -0.28", "23 0.06", "24 0.57", "25 0.3", "26 0.27", "3 -0.28", "4 -0.57", "5 -0.73", "54 0.37", "6 -0.99", "63 0.36", "64 0.36", "9 0.56" } }, { 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 { 76, 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 { "12", "1 1 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "3 26 27 28 hydrophobe", "5 1 2 3 9 17 rings", "6 17 18 19 20 21 22 rings", "6 7 10 11 12 13 16 rings", "6 7 8 9 10 12 14 rings", "6 7 8 9 11 13 15 rings", "6 8 10 11 14 15 16 rings" } } }, count { heavy-atom 28, 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 } } }