PC-Compounds ::= { { id { id cid 24982615 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 7, 13, 16, 6, 8, 25, 16, 17, 34, 23, 24, 9, 10, 11, 12, 14, 15, 11, 26, 12, 27, 28, 29, 16, 30, 31, 18, 32, 19, 33, 21, 22, 20, 35, 20, 36, 37, 23, 38, 24, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -9428, 10, -4 }, { -3425, 10, -3 }, { 45334, 10, -4 }, { -38845, 10, -4 }, { -79227, 10, -4 }, { 3146, 10, -3 }, { 398, 10, -3 }, { 53836, 10, -4 }, { 2461, 10, -3 }, { 2457, 10, -3 }, { 10871, 10, -4 }, { 10829, 10, -4 }, { -16938, 10, -4 }, { 67136, 10, -4 }, { 48942, 10, -4 }, { -30993, 10, -4 }, { -52418, 10, -4 }, { 75541, 10, -4 }, { 57348, 10, -4 }, { 70648, 10, -4 }, { -5883, 10, -3 }, { -59395, 10, -4 }, { -7212, 10, -3 }, { -72661, 10, -4 }, { 50176, 10, -4 }, { 29867, 10, -4 }, { 29695, 10, -4 }, { 5586, 10, -4 }, { 5891, 10, -4 }, { -12745, 10, -4 }, { -17394, 10, -4 }, { 71065, 10, -4 }, { 38694, 10, -4 }, { -34484, 10, -4 }, { 85897, 10, -4 }, { 53556, 10, -4 }, { 77195, 10, -4 }, { -53696, 10, -4 }, { -55291, 10, -4 }, { -77576, 10, -4 }, { -78554, 10, -4 } }, y { { 16148, 10, -4 }, { 16518, 10, -4 }, { 10121, 10, -4 }, { -5066, 10, -4 }, { -10869, 10, -4 }, { 11648, 10, -4 }, { 14672, 10, -4 }, { -1127, 10, -4 }, { 21863, 10, -4 }, { 2943, 10, -4 }, { 23376, 10, -4 }, { 4456, 10, -4 }, { 4345, 10, -4 }, { 288, 10, -4 }, { -13672, 10, -4 }, { 6118, 10, -4 }, { -7015, 10, -4 }, { -1084, 10, -3 }, { -24798, 10, -4 }, { -23382, 10, -4 }, { -18911, 10, -4 }, { 2957, 10, -4 }, { -20331, 10, -4 }, { 559, 10, -4 }, { 18836, 10, -4 }, { 28703, 10, -4 }, { -4924, 10, -4 }, { 31349, 10, -4 }, { -2326, 10, -4 }, { -4479, 10, -4 }, { 2793, 10, -4 }, { 10008, 10, -4 }, { -15036, 10, -4 }, { -12855, 10, -4 }, { -9739, 10, -4 }, { -34558, 10, -4 }, { -32044, 10, -4 }, { -26903, 10, -4 }, { 1249, 10, -3 }, { -29419, 10, -4 }, { 801, 10, -3 } }, z { { -5001, 10, -4 }, { 3156, 10, -4 }, { 2436, 10, -4 }, { -498, 10, -3 }, { 5429, 10, -4 }, { 551, 10, -4 }, { -318, 10, -3 }, { 2119, 10, -4 }, { 7129, 10, -4 }, { -7895, 10, -4 }, { 5264, 10, -4 }, { -9761, 10, -4 }, { -7809, 10, -4 }, { -1841, 10, -4 }, { 5765, 10, -4 }, { -2489, 10, -4 }, { -1485, 10, -4 }, { -2158, 10, -4 }, { 5448, 10, -4 }, { 1486, 10, -4 }, { -4757, 10, -4 }, { 5241, 10, -4 }, { -1109, 10, -4 }, { 844, 10, -3 }, { 4401, 10, -4 }, { 13744, 10, -4 }, { -13362, 10, -4 }, { 10419, 10, -4 }, { -1666, 10, -3 }, { -2803, 10, -4 }, { -18644, 10, -4 }, { -4713, 10, -4 }, { 9104, 10, -4 }, { -9871, 10, -4 }, { -5243, 10, -4 }, { 8335, 10, -4 }, { 1251, 10, -4 }, { -9998, 10, -4 }, { 8203, 10, -4 }, { -3428, 10, -4 }, { 13686, 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 "017D345700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 911385, 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 { 45682, 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 { "10 15 16845573144742184185", "10299344 5 18409733966979129764", "10625338 86 14692568802131387698", "106641 1 17988920094485481664", "11456790 92 17775017812615389571", "11646440 116 15913329091460349264", "12166972 35 18334015012037726532", "125118 31 11024105465010758410", "12592606 108 18412541033730609095", "12616971 3 17060050488605952157", "13248334 5 18122343742630405924", "13533116 47 18338233868281317832", "13540713 5 16628253666669778668", "13668630 136 17095525132460147579", "13673619 4 18187080654747081388", "13685833 64 18409166610626671944", "13782708 43 18333444339822206141", "13885169 127 18261672584975665613", "13968360 50 12612744710348970440", "14178184 131 18271245053466850007", "14216079 64 18408321090501166943", "14251764 18 18201439202911140172", "14347424 109 17988921210433550608", "14556957 393 14924233663914471342", "14598715 104 13542191537662134595", "14767858 380 12540694816685581302", "15183329 4 12540691518382878127", "15198563 99 16443336534131313847", "15301273 46 17060347292721388252", "15352257 5 18333732424680057003", "15475509 35 18411691072624289898", "17134984 74 17385722487680243674", "1768 124 18272932717556950518", "18335252 98 18411135832495717536", "19301679 30 17845098372687009574", "1979834 28 16917354710407223044", "2026 5 17532363176693074466", "20526848 3 9799691506219715814", "21049683 271 18409450311135901428", "21130935 74 18270679887114163603", "21150785 3 15140682483792099966", "21267235 1 18342177744271862564", "21344244 181 17967254204268671538", "21585481 151 17989492909367456686", "22224240 67 13183020713755816413", "23522609 53 18122376602971422653", "23569943 247 18261670372988660507", "2748736 6 9367344834091188806", "2838139 119 10519982647655259762", "28498 318 18333728014528904757", "328310 630 8574434266131389527", "33382 64 18335699412928413608", "33532 11 18408321085916185738", "34797466 226 16805324435513689100", "4073 2 18120935276370264408", "4107672 100 17531802442747391045", "439807 62 18334013878113015078", "465052 167 18272087189347100868", "5104073 3 16701191763288530795", "5385378 56 14979965739858101204", "54039377 194 18339081485400928870", "543368 44 9439406831229893107", "5718773 13 18410290328700924583", "5937810 71 12107774191399113671", "6327066 14 8502359050032088930", "999808 66 18114189639980930659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46723, 10, -2 }, { 2527, 10, -2 }, { 25, 10, -1 }, { 86, 10, -2 }, { 1473, 10, -2 }, { 39, 10, -2 }, { -2, 10, -2 }, { 1951, 10, -2 }, { 372, 10, -2 }, { -174, 10, -2 }, { 36, 10, -2 }, { 16, 10, -2 }, { -5, 10, -2 }, { -55, 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 { 1007228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 125, 39, 71, 51, 140, 93, 81, 75, 136, 65, 28, 119, 15, 13, 32, 106, 115, 3, 61, 17, 94, 87, 14, 91, 105, 92, 58, 59, 135, 22, 57, 46, 24, 54, 78, 64, 120, 60, 85, 138, 134, 77, 73, 27, 4, 98, 111, 43, 99, 30, 133, 97, 56, 16, 10, 40, 82, 116, 31, 48, 44, 69, 63, 89, 19, 137, 25, 72, 41, 108, 9, 34, 5, 29, 128, 132, 49, 114, 6, 107, 121, 118, 36, 95, 96, 124, 109, 2, 7, 123, 131, 130, 18, 117, 53, 37, 90, 84, 26, 76, 103, 126, 113, 23, 139, 80, 33, 21, 129, 45, 79, 52, 104, 8, 42, 100, 38, 122, 88, 86, 35, 127, 74, 83, 11, 55, 20, 70, 112, 101, 12, 50, 47, 62, 66, 68, 67, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.34", "14 -0.15", "15 -0.15", "16 0.57", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 0.16", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "5 -0.62", "6 0.1", "7 0.08", "8 0.1", "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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 5 17 21 22 23 24 rings", "6 6 7 9 10 11 12 rings", "6 8 14 15 18 19 20 rings" } } }, count { heavy-atom 24, 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 3 } } }