PC-Compounds ::= { { id { id cid 59098234 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 18, 19, 19, 19 }, aid2 { 10, 17, 11, 30, 16, 18, 17, 18, 7, 8, 12, 9, 20, 21, 10, 11, 14, 22, 23, 13, 15, 17, 24, 16, 25, 26, 27, 28, 16, 29, 19, 31, 32, 33 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -5883, 10, -4 }, { -6775, 10, -4 }, { 34319, 10, -4 }, { -25057, 10, -4 }, { 35708, 10, -4 }, { -21958, 10, -4 }, { -309, 10, -2 }, { -7354, 10, -4 }, { -30506, 10, -4 }, { 237, 10, -4 }, { -513, 10, -4 }, { -27505, 10, -4 }, { 14156, 10, -4 }, { -39403, 10, -4 }, { 13436, 10, -4 }, { 20758, 10, -4 }, { -19634, 10, -4 }, { 41023, 10, -4 }, { 55852, 10, -4 }, { -28547, 10, -4 }, { -41291, 10, -4 }, { -34168, 10, -4 }, { -2043, 10, -3 }, { -38257, 10, -4 }, { 1976, 10, -3 }, { -49772, 10, -4 }, { -39267, 10, -4 }, { -35939, 10, -4 }, { 18711, 10, -4 }, { -209, 10, -4 }, { 59012, 10, -4 }, { 60963, 10, -4 }, { 58508, 10, -4 } }, y { { -24039, 10, -4 }, { 2402, 10, -3 }, { 615, 10, -4 }, { -36001, 10, -4 }, { 4483, 10, -4 }, { -906, 10, -4 }, { 11097, 10, -4 }, { 31, 10, -4 }, { 1975, 10, -3 }, { -11603, 10, -4 }, { 11998, 10, -4 }, { -12865, 10, -4 }, { -11595, 10, -4 }, { 31989, 10, -4 }, { 12166, 10, -4 }, { 388, 10, -4 }, { -25227, 10, -4 }, { 2812, 10, -4 }, { 2887, 10, -4 }, { 16806, 10, -4 }, { 7858, 10, -4 }, { 13902, 10, -4 }, { 22987, 10, -4 }, { -13977, 10, -4 }, { -20838, 10, -4 }, { 29105, 10, -4 }, { 37943, 10, -4 }, { 38342, 10, -4 }, { 21476, 10, -4 }, { 31001, 10, -4 }, { -6744, 10, -4 }, { 4483, 10, -4 }, { 11017, 10, -4 } }, z { { 428, 10, -4 }, { -7502, 10, -4 }, { -6801, 10, -4 }, { 3899, 10, -4 }, { 16243, 10, -4 }, { -2169, 10, -4 }, { -3478, 10, -4 }, { -3465, 10, -4 }, { 9056, 10, -4 }, { -2121, 10, -4 }, { -5987, 10, -4 }, { 254, 10, -4 }, { -3207, 10, -4 }, { 7528, 10, -4 }, { -7101, 10, -4 }, { -5713, 10, -4 }, { 1695, 10, -4 }, { 5347, 10, -4 }, { 3095, 10, -4 }, { -1253, 10, -3 }, { -5044, 10, -4 }, { 17597, 10, -4 }, { 11788, 10, -4 }, { 1303, 10, -4 }, { -2111, 10, -4 }, { 5524, 10, -4 }, { 16711, 10, -4 }, { -687, 10, -4 }, { -9066, 10, -4 }, { -9136, 10, -4 }, { -988, 10, -4 }, { 12631, 10, -4 }, { -3706, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385C47A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 584079, 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 { 30473, 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 { "10319926 262 18341314657919729194", "10382601 240 17900833647458648497", "10411042 1 17978513362129996183", "10493431 412 18339649923663041313", "10967382 1 18264494970824930623", "11132069 177 18408887304445097620", "12382932 28 18409449171903008924", "12390115 104 18200048247598207017", "12500047 106 18342174436376950216", "12633257 1 18338782426295111912", "12788726 201 18046644552863078835", "13140716 1 18049167958203789499", "13214271 11 18342171202503882038", "13544592 145 18128269882727731454", "14178342 30 18409452496255519594", "14420673 8 18120648042908858290", "14790565 3 17689456896410673860", "15042514 8 18334298681842510287", "15209294 21 18271804566923421776", "15295992 7 17703491252228057160", "16945 1 18409739477406404967", "1741750 31 18341897346614537803", "17804303 29 18339643472542645110", "19591789 44 17833000346866451359", "20510252 161 18270123555235710563", "20600515 1 18412269428404524836", "20739085 24 17685234784381457381", "21041028 32 18120945163807206531", "212916 134 18269825433134851753", "21452121 199 17762329623612038915", "21501502 16 18117004492289032676", "21731228 192 18267877094583286841", "22112679 90 17968101962156442332", "22182313 1 18129402469450722398", "23402539 116 18341322388360026607", "23419403 2 17686586419168530412", "23557571 272 18272661159616833030", "23558518 356 18117567433668622593", "23559900 14 18341622469514780926", "25147074 1 17969517072081046884", "2748010 2 17611184862409787597", "3091708 16 8910926558364588131", "495365 180 17345183411974570102", "5104073 3 18337956671054864418", "58807428 26 18190461567139712603", "6992083 37 18114187453526020389", "7097593 13 18042106692835359522", "81228 2 18336271244610699183", "84936 182 17697035838661606449", "90316 7 17968081015611846380", "9862522 239 17896309217235053005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36166, 10, -2 }, { 799, 10, -2 }, { 325, 10, -2 }, { 94, 10, -2 }, { 915, 10, -2 }, { 141, 10, -2 }, { -16, 10, -2 }, { -387, 10, -2 }, { -243, 10, -2 }, { -507, 10, -2 }, { -58, 10, -2 }, { 32, 10, -2 }, { -33, 10, -2 }, { -22, 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 { 771124, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1993, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 8, 29, 38, 41, 10, 19, 46, 21, 44, 32, 35, 45, 43, 4, 37, 9, 34, 15, 30, 23, 20, 42, 6, 47, 7, 24, 12, 28, 40, 16, 13, 33, 18, 11, 3, 22, 17, 27, 31, 14, 2, 5, 39, 25, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.23", "10 0.08", "11 0.08", "12 -0.14", "13 -0.15", "15 -0.15", "16 0.08", "17 0.71", "18 0.66", "19 0.06", "2 -0.53", "24 0.15", "25 0.15", "29 0.15", "3 -0.23", "30 0.45", "4 -0.57", "5 -0.57", "6 -0.17", "7 0.14", "8 0.03" } }, { 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 { 4, 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 { "6", "1 14 hydrophobe", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "6 1 6 8 10 12 17 rings", "6 8 10 11 13 15 16 rings" } } }, count { heavy-atom 19, 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 7 } } }