PC-Compounds ::= { { id { id cid 92729 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { o, o, c, c, c, c, c, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 3, 16, 26, 78, 4, 5, 12, 6, 31, 32, 10, 33, 34, 8, 35, 36, 8, 9, 18, 37, 38, 39, 11, 40, 41, 15, 42, 43, 13, 44, 45, 46, 47, 48, 14, 49, 50, 17, 21, 51, 16, 22, 20, 19, 52, 53, 54, 55, 56, 23, 57, 58, 24, 27, 59, 60, 61, 26, 62, 25, 63, 64, 26, 28, 29, 30, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 5, bottom 4, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 8, top 9, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 17, bottom 21, below 51, parity clockwise, 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, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -9204, 10, -4 }, { -55463, 10, -4 }, { -9173, 10, -4 }, { 5505, 10, -4 }, { -17373, 10, -4 }, { 1487, 10, -3 }, { 39586, 10, -4 }, { 29448, 10, -4 }, { 39294, 10, -4 }, { -31747, 10, -4 }, { 42325, 10, -4 }, { -14057, 10, -4 }, { 42219, 10, -4 }, { 44537, 10, -4 }, { -32022, 10, -4 }, { -20957, 10, -4 }, { 3463, 10, -3 }, { 36719, 10, -4 }, { 19761, 10, -4 }, { -21391, 10, -4 }, { 43511, 10, -4 }, { -43616, 10, -4 }, { 995, 10, -3 }, { -32931, 10, -4 }, { -4991, 10, -4 }, { -44055, 10, -4 }, { -942, 10, -3 }, { -33436, 10, -4 }, { -14076, 10, -4 }, { -8447, 10, -4 }, { 687, 10, -3 }, { 8439, 10, -4 }, { -17213, 10, -4 }, { -12904, 10, -4 }, { 1204, 10, -3 }, { 13995, 10, -4 }, { 49609, 10, -4 }, { 32092, 10, -4 }, { 30375, 10, -4 }, { 29699, 10, -4 }, { 46838, 10, -4 }, { -37432, 10, -4 }, { -36542, 10, -4 }, { 34785, 10, -4 }, { 52059, 10, -4 }, { -8408, 10, -4 }, { -2447, 10, -3 }, { -13365, 10, -4 }, { 32741, 10, -4 }, { 50017, 10, -4 }, { 54689, 10, -4 }, { 36383, 10, -4 }, { 36944, 10, -4 }, { 27431, 10, -4 }, { 36134, 10, -4 }, { 44799, 10, -4 }, { 1726, 10, -3 }, { 18082, 10, -4 }, { 33932, 10, -4 }, { 44677, 10, -4 }, { 51433, 10, -4 }, { -52299, 10, -4 }, { 11981, 10, -4 }, { 12095, 10, -4 }, { -6885, 10, -4 }, { -10876, 10, -4 }, { -161, 10, -4 }, { -7576, 10, -4 }, { -2971, 10, -3 }, { -43606, 10, -4 }, { -27455, 10, -4 }, { -12764, 10, -4 }, { -24606, 10, -4 }, { -11827, 10, -4 }, { -5628, 10, -4 }, { -3466, 10, -4 }, { -19216, 10, -4 }, { -62082, 10, -4 } }, y { { 14038, 10, -4 }, { -1385, 10, -3 }, { 24023, 10, -4 }, { 25651, 10, -4 }, { 19571, 10, -4 }, { 25582, 10, -4 }, { 26818, 10, -4 }, { 27545, 10, -4 }, { 13059, 10, -4 }, { 16346, 10, -4 }, { 1303, 10, -4 }, { 37344, 10, -4 }, { -12331, 10, -4 }, { -2474, 10, -3 }, { 7948, 10, -4 }, { 7355, 10, -4 }, { -25185, 10, -4 }, { 38264, 10, -4 }, { -25762, 10, -4 }, { -563, 10, -4 }, { -37327, 10, -4 }, { 807, 10, -4 }, { -25634, 10, -4 }, { -7724, 10, -4 }, { -25393, 10, -4 }, { -7011, 10, -4 }, { -1437, 10, -4 }, { -16211, 10, -4 }, { -24684, 10, -4 }, { -378, 10, -2 }, { 34741, 10, -4 }, { 17212, 10, -4 }, { 27187, 10, -4 }, { 10463, 10, -4 }, { 33483, 10, -4 }, { 1602, 10, -3 }, { 28381, 10, -4 }, { 20283, 10, -4 }, { 37369, 10, -4 }, { 11437, 10, -4 }, { 13133, 10, -4 }, { 25551, 10, -4 }, { 11018, 10, -4 }, { 1133, 10, -4 }, { 2813, 10, -4 }, { 40204, 10, -4 }, { 36709, 10, -4 }, { 45457, 10, -4 }, { -13398, 10, -4 }, { -12191, 10, -4 }, { -24219, 10, -4 }, { -16642, 10, -4 }, { -34045, 10, -4 }, { 36718, 10, -4 }, { 47891, 10, -4 }, { 38967, 10, -4 }, { -17285, 10, -4 }, { -34843, 10, -4 }, { -37944, 10, -4 }, { -46356, 10, -4 }, { -37377, 10, -4 }, { 1368, 10, -4 }, { -34341, 10, -4 }, { -16791, 10, -4 }, { -16514, 10, -4 }, { 4857, 10, -4 }, { 1732, 10, -4 }, { -11751, 10, -4 }, { -10728, 10, -4 }, { -19345, 10, -4 }, { -25274, 10, -4 }, { -33457, 10, -4 }, { -24158, 10, -4 }, { -15767, 10, -4 }, { -47012, 10, -4 }, { -37661, 10, -4 }, { -38224, 10, -4 }, { -1214, 10, -3 } }, z { { -669, 10, -4 }, { -12152, 10, -4 }, { 971, 10, -3 }, { 13924, 10, -4 }, { 21926, 10, -4 }, { 1827, 10, -4 }, { -5508, 10, -4 }, { 613, 10, -3 }, { -12502, 10, -4 }, { 18092, 10, -4 }, { -3145, 10, -4 }, { 382, 10, -3 }, { -10202, 10, -4 }, { -1268, 10, -4 }, { 5669, 10, -4 }, { -2884, 10, -4 }, { 10555, 10, -4 }, { -15298, 10, -4 }, { 6806, 10, -4 }, { -14396, 10, -4 }, { -998, 10, -3 }, { 2347, 10, -4 }, { 18594, 10, -4 }, { -17547, 10, -4 }, { 14848, 10, -4 }, { -9198, 10, -4 }, { -23349, 10, -4 }, { -29852, 10, -4 }, { 27125, 10, -4 }, { 6577, 10, -4 }, { 19909, 10, -4 }, { 20314, 10, -4 }, { 2981, 10, -3 }, { 26152, 10, -4 }, { -5167, 10, -4 }, { -3393, 10, -4 }, { -1315, 10, -4 }, { 13898, 10, -4 }, { 10957, 10, -4 }, { -17543, 10, -4 }, { -20482, 10, -4 }, { 16347, 10, -4 }, { 26389, 10, -4 }, { 4757, 10, -4 }, { 1666, 10, -4 }, { -5106, 10, -4 }, { 493, 10, -4 }, { 11142, 10, -4 }, { -15631, 10, -4 }, { -17937, 10, -4 }, { 2866, 10, -4 }, { 17194, 10, -4 }, { 1662, 10, -3 }, { -20874, 10, -4 }, { -10118, 10, -4 }, { -22665, 10, -4 }, { 332, 10, -4 }, { 935, 10, -4 }, { -15238, 10, -4 }, { -3898, 10, -4 }, { -17547, 10, -4 }, { 8878, 10, -4 }, { 24964, 10, -4 }, { 24736, 10, -4 }, { 8719, 10, -4 }, { -32188, 10, -4 }, { -18455, 10, -4 }, { -26539, 10, -4 }, { -38571, 10, -4 }, { -32413, 10, -4 }, { -28438, 10, -4 }, { 33548, 10, -4 }, { 24166, 10, -4 }, { 33069, 10, -4 }, { 11786, 10, -4 }, { -3164, 10, -4 }, { 4594, 10, -4 }, { -5235, 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 "00016A3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 671669, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35549, 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 { "12539773 59 17915471484261079064", "12788726 201 17846228781777003233", "13383661 66 16754923088790437719", "14114207 22 16813141920400625256", "14931854 50 18408609137046788566", "150020 26 16127265368518680926", "15264996 163 18119534224143119236", "19319366 153 18126844035285089092", "20764821 26 18193843862881338074", "20775438 99 18054764420370105230", "21304303 94 18337099189376549379", "437795 51 18260552247346753587", "4409770 3 17400928991275033108", "44344687 77 17479727660954417359", "463206 1 18341613767336214160", "66674814 147 18261385651132022768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 60565, 10, -2 }, { 975, 10, -2 }, { 558, 10, -2 }, { 247, 10, -2 }, { 239, 10, -2 }, { 27, 10, -2 }, { -32, 10, -2 }, { -249, 10, -2 }, { -457, 10, -2 }, { 548, 10, -2 }, { 138, 10, -2 }, { -211, 10, -2 }, { -98, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1212271, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3597, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 66, 24, 10, 72, 14, 31, 51, 35, 2, 32, 80, 55, 71, 21, 61, 42, 29, 78, 59, 81, 9, 73, 50, 4, 68, 49, 65, 22, 6, 53, 37, 28, 47, 70, 5, 60, 40, 12, 38, 43, 58, 16, 52, 76, 13, 25, 63, 56, 84, 19, 11, 8, 46, 57, 48, 69, 77, 3, 83, 79, 18, 88, 20, 7, 36, 39, 44, 85, 75, 15, 23, 34, 87, 27, 45, 62, 41, 30, 86, 82, 74, 54, 67, 17, 33, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.36", "10 0.14", "15 -0.14", "16 0.08", "2 -0.53", "20 -0.14", "22 -0.15", "24 -0.14", "26 0.08", "27 0.14", "28 0.14", "3 0.28", "62 0.15", "78 0.45" } }, { 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 { 128, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 donor", "1 21 hydrophobe", "3 25 29 30 hydrophobe", "6 1 3 5 10 15 16 rings", "6 15 16 20 22 24 26 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }