PC-Compounds ::= { { id { id cid 46761901 }, 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 }, 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, c, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 14, 11, 20, 6, 19, 20, 7, 11, 30, 9, 12, 9, 13, 10, 11, 17, 29, 18, 15, 31, 15, 32, 16, 33, 34, 35, 23, 24, 21, 36, 22, 37, 38, 39, 40, 25, 22, 41, 42, 26, 43, 27, 44, 47, 48, 49, 28, 45, 28, 46, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -22793, 10, -4 }, { -20789, 10, -4 }, { 61792, 10, -4 }, { 383, 10, -2 }, { -9019, 10, -4 }, { 28043, 10, -4 }, { 4493, 10, -4 }, { -33184, 10, -4 }, { 14742, 10, -4 }, { -33882, 10, -4 }, { -20589, 10, -4 }, { 31097, 10, -4 }, { 7546, 10, -4 }, { -23221, 10, -4 }, { 20848, 10, -4 }, { -9295, 10, -4 }, { -44652, 10, -4 }, { -46047, 10, -4 }, { 35862, 10, -4 }, { 51394, 10, -4 }, { -56817, 10, -4 }, { -57516, 10, -4 }, { -4275, 10, -4 }, { -1371, 10, -4 }, { 52493, 10, -4 }, { 8671, 10, -4 }, { 11574, 10, -4 }, { 16595, 10, -4 }, { 12136, 10, -4 }, { -10191, 10, -4 }, { 41299, 10, -4 }, { 184, 10, -4 }, { -29636, 10, -4 }, { -27475, 10, -4 }, { 23231, 10, -4 }, { -44327, 10, -4 }, { -46735, 10, -4 }, { 45348, 10, -4 }, { 3094, 10, -3 }, { 29689, 10, -4 }, { -65744, 10, -4 }, { -66984, 10, -4 }, { -10339, 10, -4 }, { -516, 10, -3 }, { 1259, 10, -3 }, { 17752, 10, -4 }, { 56289, 10, -4 }, { 42937, 10, -4 }, { 59549, 10, -4 }, { 26682, 10, -4 } }, y { { 9548, 10, -4 }, { -23512, 10, -4 }, { -4896, 10, -4 }, { -6686, 10, -4 }, { -11515, 10, -4 }, { -12109, 10, -4 }, { -14543, 10, -4 }, { -1086, 10, -3 }, { -9119, 10, -4 }, { 1701, 10, -4 }, { -15943, 10, -4 }, { -20524, 10, -4 }, { -22958, 10, -4 }, { 223, 10, -2 }, { -25948, 10, -4 }, { 26296, 10, -4 }, { -18729, 10, -4 }, { 6394, 10, -4 }, { -465, 10, -3 }, { -3786, 10, -4 }, { -14035, 10, -4 }, { -1474, 10, -4 }, { 22758, 10, -4 }, { 3355, 10, -3 }, { 1267, 10, -4 }, { 26476, 10, -4 }, { 37267, 10, -4 }, { 3373, 10, -3 }, { -2454, 10, -4 }, { -5457, 10, -4 }, { -23434, 10, -4 }, { -27553, 10, -4 }, { 22094, 10, -4 }, { 29659, 10, -4 }, { -32581, 10, -4 }, { -28569, 10, -4 }, { 16119, 10, -4 }, { -3057, 10, -4 }, { -13485, 10, -4 }, { 428, 10, -3 }, { -20167, 10, -4 }, { 2169, 10, -4 }, { 17069, 10, -4 }, { 36341, 10, -4 }, { 23699, 10, -4 }, { 42901, 10, -4 }, { -6654, 10, -4 }, { 4985, 10, -4 }, { 9635, 10, -4 }, { 36606, 10, -4 } }, z { { -7286, 10, -4 }, { 14936, 10, -4 }, { -12372, 10, -4 }, { -11008, 10, -4 }, { -1438, 10, -4 }, { -3259, 10, -4 }, { 1549, 10, -4 }, { -145, 10, -4 }, { -6203, 10, -4 }, { -6169, 10, -4 }, { 5108, 10, -4 }, { 7439, 10, -4 }, { 12247, 10, -4 }, { -918, 10, -4 }, { 15192, 10, -4 }, { 2987, 10, -4 }, { 924, 10, -4 }, { -11124, 10, -4 }, { -25627, 10, -4 }, { -5828, 10, -4 }, { -4031, 10, -4 }, { -10055, 10, -4 }, { 1551, 10, -3 }, { -5909, 10, -4 }, { 8376, 10, -4 }, { 1914, 10, -3 }, { -2281, 10, -4 }, { 10244, 10, -4 }, { -14383, 10, -4 }, { -9525, 10, -4 }, { 975, 10, -3 }, { 18685, 10, -4 }, { 7998, 10, -4 }, { -785, 10, -3 }, { 23458, 10, -4 }, { 5529, 10, -4 }, { -1592, 10, -3 }, { -30828, 10, -4 }, { -29797, 10, -4 }, { -26963, 10, -4 }, { -3215, 10, -4 }, { -13933, 10, -4 }, { 22508, 10, -4 }, { -15704, 10, -4 }, { 28881, 10, -4 }, { -9212, 10, -4 }, { 14871, 10, -4 }, { 12147, 10, -4 }, { 8561, 10, -4 }, { 13061, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C987AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1115193, 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 { 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 { "10670039 82 18263934254913990318", "12156800 1 16446118324414822804", "12166972 35 18040153998801938934", "12788726 201 18339080359111506339", "13009979 54 17901373498930837242", "133893 2 18268444584454543857", "13402501 40 18339352076070453936", "14790565 3 17476639776731002993", "14931854 50 18334575698527013430", "14932702 115 17826260615476413948", "15927050 60 17764305437580670428", "17357779 13 18202561770013057832", "17492 54 18262515888460202249", "19319366 153 17968089794472667867", "20642791 239 18260841413771023577", "20642791 35 18411692202095121817", "20715895 44 16961524059332336101", "20775438 99 17838589495679577327", "2132832 1 17753593664669932242", "23352939 185 18272369763502967731", "23557571 272 18200883885504942142", "23559900 14 18335129951815277077", "238918 7 17619622922636853441", "3298306 158 17907300201469398293", "469060 322 17897194409841459560", "5265222 85 17257094195206573124", "532947 4 18195523929132730321", "6823239 73 18336817701942218025", "7164475 11 18194966227946219434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 1118, 10, -2 }, { 425, 10, -2 }, { 162, 10, -2 }, { 124, 10, -2 }, { 415, 10, -2 }, { 17, 10, -2 }, { -572, 10, -2 }, { 483, 10, -2 }, { -68, 10, -2 }, { -17, 10, -1 }, { -139, 10, -2 }, { -2, 10, -2 }, { 61, 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 { 117996, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3013, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 27, 21, 41, 30, 93, 13, 95, 62, 46, 63, 98, 34, 44, 83, 85, 61, 88, 8, 9, 99, 77, 18, 25, 59, 65, 71, 36, 89, 51, 70, 91, 73, 69, 79, 54, 75, 16, 56, 94, 49, 2, 76, 58, 97, 74, 84, 31, 55, 38, 20, 33, 42, 15, 12, 80, 60, 4, 87, 11, 50, 14, 26, 64, 28, 53, 81, 47, 6, 32, 48, 92, 78, 24, 17, 40, 96, 86, 66, 52, 43, 72, 57, 3, 10, 35, 22, 68, 23, 29, 39, 67, 5, 90, 7, 37, 45, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.08", "11 0.54", "12 -0.15", "13 -0.15", "14 0.42", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.06", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.48", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.55", "50 0.15", "6 0.12", "7 0.12", "8 0.09", "9 -0.15" } }, { 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 { 8, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 16 23 24 26 27 28 rings", "6 6 7 9 12 13 15 rings", "6 8 10 17 18 21 22 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 } } }