PC-Compounds ::= { { id { id cid 5282176 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21 }, aid2 { 8, 11, 40, 13, 6, 8, 13, 6, 7, 22, 23, 24, 25, 8, 26, 27, 10, 11, 28, 29, 12, 30, 31, 14, 32, 15, 33, 34, 17, 16, 35, 36, 37, 38, 18, 20, 19, 39, 21, 41, 21, 42, 43, 44, 45, 46 }, order { double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 14, bottom 9, below 32, parity counterclockwise, type tetrahedral }, planar { left 14, ltop 11, lbottom 35, right 16, rtop 18, rbottom 20, parity same, type planar }, planar { left 17, ltop 13, lbottom 39, right 19, rtop 42, rbottom 21, parity opposite, type planar }, planar { left 18, ltop 16, lbottom 41, right 21, rtop 46, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { -39955, 10, -4 }, { 57162, 10, -4 }, { -3561, 10, -3 }, { -46687, 10, -4 }, { -67492, 10, -4 }, { -59508, 10, -4 }, { -62613, 10, -4 }, { -48193, 10, -4 }, { 59715, 10, -4 }, { 54424, 10, -4 }, { 51557, 10, -4 }, { 54464, 10, -4 }, { -35649, 10, -4 }, { 37067, 10, -4 }, { 49919, 10, -4 }, { 26076, 10, -4 }, { -23439, 10, -4 }, { 12923, 10, -4 }, { -11555, 10, -4 }, { 26418, 10, -4 }, { 978, 10, -4 }, { -78293, 10, -4 }, { -64976, 10, -4 }, { -58339, 10, -4 }, { -63993, 10, -4 }, { -68011, 10, -4 }, { -63329, 10, -4 }, { 60255, 10, -4 }, { 70101, 10, -4 }, { 60676, 10, -4 }, { 44304, 10, -4 }, { 5289, 10, -3 }, { 64581, 10, -4 }, { 47943, 10, -4 }, { 35666, 10, -4 }, { 5645, 10, -3 }, { 39688, 10, -4 }, { 50154, 10, -4 }, { -24223, 10, -4 }, { 5229, 10, -3 }, { 13054, 10, -4 }, { -10911, 10, -4 }, { 21997, 10, -4 }, { 36482, 10, -4 }, { 20842, 10, -4 }, { 28, 10, -3 } }, y { { -16388, 10, -4 }, { 22498, 10, -4 }, { 19675, 10, -4 }, { 1159, 10, -4 }, { -7855, 10, -4 }, { 4962, 10, -4 }, { -15063, 10, -4 }, { -10677, 10, -4 }, { 2226, 10, -4 }, { -11544, 10, -4 }, { 9456, 10, -4 }, { -2223, 10, -3 }, { 9633, 10, -4 }, { 11099, 10, -4 }, { -35912, 10, -4 }, { 709, 10, -3 }, { 6189, 10, -4 }, { 9707, 10, -4 }, { 9434, 10, -4 }, { 79, 10, -4 }, { 6463, 10, -4 }, { -6155, 10, -4 }, { -13744, 10, -4 }, { 9308, 10, -4 }, { 12477, 10, -4 }, { -11788, 10, -4 }, { -25916, 10, -4 }, { 8599, 10, -4 }, { 1282, 10, -4 }, { -15117, 10, -4 }, { -10587, 10, -4 }, { 414, 10, -3 }, { -23126, 10, -4 }, { -19123, 10, -4 }, { 16232, 10, -4 }, { -39608, 10, -4 }, { -35476, 10, -4 }, { -43126, 10, -4 }, { 138, 10, -3 }, { 26794, 10, -4 }, { 14802, 10, -4 }, { 14349, 10, -4 }, { -9913, 10, -4 }, { -1245, 10, -4 }, { 5799, 10, -4 }, { 1371, 10, -4 } }, z { { 12651, 10, -4 }, { 4582, 10, -4 }, { -1102, 10, -3 }, { -2166, 10, -4 }, { -7934, 10, -4 }, { -7809, 10, -4 }, { 4487, 10, -4 }, { 5657, 10, -4 }, { -8093, 10, -4 }, { -12244, 10, -4 }, { 2741, 10, -4 }, { -1291, 10, -4 }, { -3902, 10, -4 }, { -1039, 10, -4 }, { -6124, 10, -4 }, { 5698, 10, -4 }, { 3614, 10, -4 }, { -222, 10, -4 }, { -1615, 10, -4 }, { 19025, 10, -4 }, { 5002, 10, -4 }, { -7928, 10, -4 }, { -16842, 10, -4 }, { -17784, 10, -4 }, { -1209, 10, -4 }, { 13428, 10, -4 }, { 3445, 10, -4 }, { -17027, 10, -4 }, { -4659, 10, -4 }, { -20532, 10, -4 }, { -16354, 10, -4 }, { 12182, 10, -4 }, { 284, 10, -3 }, { 694, 10, -3 }, { -10566, 10, -4 }, { -14091, 10, -4 }, { -999, 10, -3 }, { 2102, 10, -4 }, { 13276, 10, -4 }, { 11823, 10, -4 }, { -986, 10, -3 }, { -11293, 10, -4 }, { 18214, 10, -4 }, { 23037, 10, -4 }, { 26527, 10, -4 }, { 14574, 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 "0050998000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 323409, 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 { "10319926 262 12895066345134621389", "10730089 47 18336825299871434346", "10968037 39 17749383806893755369", "11315181 36 18340487868004475425", "11524674 6 17418093248105116055", "12616971 3 15123501532303228513", "12730499 353 18343302609176223232", "13073987 5 18131633357443046576", "13167372 99 11458412527548041094", "13288520 33 18260546771363456765", "13533116 47 18060137639779745914", "13668630 136 17917718968149310470", "13955234 65 18060128882637192688", "1420 363 18412265064311043617", "14251764 18 14692569948734778176", "14251764 30 18343018891382493653", "14347332 77 18341329972908358388", "14461889 52 18337103583882571640", "14528608 73 17022904566551194324", "15183329 4 18408326562247304306", "15348495 7 10231745695945658188", "15352257 5 18412547612898001967", "15475509 35 17774714273996513818", "15716309 27 17704075122819496717", "17844677 252 18342463629584530224", "18335252 98 18337676411812256728", "20281389 69 10015588311342026903", "20567600 247 18343301431827890590", "20645477 70 18411137996884993162", "21150785 3 17967257520268071636", "21267235 1 17895478146238510483", "21623969 137 17846504729151741038", "21641784 216 14996565032342463222", "220451 1 17346597516950660900", "22061861 79 18411419492582205526", "2297311 6 18334576858885854293", "2303208 19 18411142436958141032", "23081809 10 17704359870049824585", "23522609 53 17345217651254024617", "23559900 14 18187920755214949177", "25122255 55 18410863144046648727", "29717793 49 18113338621853908572", "328310 630 12685094757241352055", "33382 64 18201443558392996266", "34797466 226 18261393385936021804", "465052 167 17988646260097198870", "5104073 3 17703229516594069488", "59755656 215 18113897160881282467", "6025842 7 18341614833242347628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 2064, 10, -2 }, { 251, 10, -2 }, { 115, 10, -2 }, { 822, 10, -2 }, { 213, 10, -2 }, { 24, 10, -2 }, { 787, 10, -2 }, { -398, 10, -2 }, { -405, 10, -2 }, { -28, 10, -2 }, { -15, 10, -2 }, { 1, 10, -1 }, { 199, 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 { 810216, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2438, 10, -1 } } } } }, 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 { 1, 58, 250, 506, 201, 21, 348, 467, 76, 169, 389, 308, 108, 103, 171, 306, 99, 276, 237, 12, 309, 227, 350, 68, 66, 140, 406, 3, 20, 16, 390, 90, 394, 414, 361, 78, 163, 283, 151, 291, 373, 18, 206, 8, 82, 425, 514, 248, 464, 60, 253, 535, 2, 42, 129, 434, 368, 138, 14, 24, 142, 29, 146, 174, 409, 304, 186, 143, 245, 468, 161, 312, 378, 71, 22, 63, 418, 515, 28, 154, 298, 391, 498, 73, 182, 79, 36, 408, 126, 260, 339, 15, 74, 25, 166, 57, 491, 287, 9, 70, 231, 363, 141, 274, 223, 499, 275, 10, 387, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "11 0.42", "13 0.62", "14 -0.29", "16 -0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.14", "21 -0.15", "3 -0.57", "35 0.15", "39 0.15", "4 -0.42", "40 0.4", "41 0.15", "42 0.15", "46 0.15", "6 0.3", "7 0.06", "8 0.57" } }, { 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 { 88, 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 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "5 4 5 6 7 8 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }