PC-Compounds ::= { { id { id cid 9587156 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 19, 19, 20, 20, 21, 23, 23, 23 }, aid2 { 17, 23, 7, 22, 22, 6, 6, 13, 18, 18, 32, 33, 11, 12, 18, 16, 19, 22, 14, 24, 15, 25, 14, 15, 26, 27, 17, 28, 20, 21, 29, 21, 30, 31, 34, 35, 36 }, order { single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 2, right 18, rtop 9, rbottom 8, 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 }, conformers { { x { { -6631, 10, -3 }, { -1051, 10, -3 }, { -16313, 10, -4 }, { 70051, 10, -4 }, { 74479, 10, -4 }, { 66384, 10, -4 }, { 2585, 10, -4 }, { 7956, 10, -4 }, { 25682, 10, -4 }, { -33156, 10, -4 }, { 29993, 10, -4 }, { 34859, 10, -4 }, { 52658, 10, -4 }, { 43481, 10, -4 }, { 48347, 10, -4 }, { -43144, 10, -4 }, { -56278, 10, -4 }, { 11615, 10, -4 }, { -3572, 10, -3 }, { -59133, 10, -4 }, { -48854, 10, -4 }, { -19168, 10, -4 }, { -79503, 10, -4 }, { 23056, 10, -4 }, { 31778, 10, -4 }, { 46483, 10, -4 }, { 55207, 10, -4 }, { -40978, 10, -4 }, { -27928, 10, -4 }, { -69101, 10, -4 }, { -51074, 10, -4 }, { -183, 10, -3 }, { 14777, 10, -4 }, { -80345, 10, -4 }, { -86207, 10, -4 }, { -82845, 10, -4 } }, y { { -1217, 10, -3 }, { 4127, 10, -4 }, { -18166, 10, -4 }, { -16025, 10, -4 }, { 1695, 10, -4 }, { -5616, 10, -4 }, { -884, 10, -4 }, { 22276, 10, -4 }, { 5092, 10, -4 }, { -1309, 10, -4 }, { -6426, 10, -4 }, { 13065, 10, -4 }, { -1997, 10, -4 }, { -997, 10, -3 }, { 9521, 10, -4 }, { -9233, 10, -4 }, { -4543, 10, -4 }, { 8775, 10, -4 }, { 11097, 10, -4 }, { 7967, 10, -4 }, { 15787, 10, -4 }, { -6301, 10, -4 }, { -6763, 10, -4 }, { -12762, 10, -4 }, { 21996, 10, -4 }, { -19003, 10, -4 }, { 15946, 10, -4 }, { -18971, 10, -4 }, { 17323, 10, -4 }, { 12216, 10, -4 }, { 25516, 10, -4 }, { 24944, 10, -4 }, { 29779, 10, -4 }, { 2387, 10, -4 }, { -14147, 10, -4 }, { -5312, 10, -4 } }, z { { 796, 10, -3 }, { -1143, 10, -4 }, { -2589, 10, -4 }, { -5018, 10, -4 }, { 7161, 10, -4 }, { 955, 10, -4 }, { -965, 10, -4 }, { 521, 10, -4 }, { 161, 10, -4 }, { -2251, 10, -4 }, { -6419, 10, -4 }, { 7002, 10, -4 }, { 679, 10, -4 }, { -616, 10, -3 }, { 7259, 10, -4 }, { 3021, 10, -4 }, { 2819, 10, -4 }, { -97, 10, -4 }, { -7717, 10, -4 }, { -2651, 10, -4 }, { -7919, 10, -4 }, { -204, 10, -3 }, { 743, 10, -3 }, { -11886, 10, -4 }, { 12368, 10, -4 }, { -11411, 10, -4 }, { 12719, 10, -4 }, { 7325, 10, -4 }, { -12011, 10, -4 }, { -3138, 10, -4 }, { -12211, 10, -4 }, { 355, 10, -4 }, { 65, 10, -3 }, { 13391, 10, -4 }, { 11949, 10, -4 }, { -2899, 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 "009249D400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828356, 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 { 45753, 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 18335978770127817752", "10087517 78 14620805873030897883", "10299344 5 16732701640394642714", "10638233 991 15430044257535446590", "11089746 13 15913321412301403744", "11315181 36 15647060374132460845", "11524674 6 17775286088662357175", "11646440 116 18201723959158488825", "12091667 2 18202279200283793541", "12166972 35 18335704965651935245", "12236239 1 16877943827941846420", "12516196 113 18273495671931471496", "13073987 5 18271247105995798243", "13402501 40 18412544293130511582", "13533116 47 14979683148379953318", "13685833 64 18411139134407774378", "14123256 10 11169911688647173939", "14251764 18 18201720669165891461", "14251764 46 18410854369206468610", "14341114 176 18410013269071984941", "14933364 13 18408886239103355853", "15042514 8 18117844520149047587", "15183329 4 18340761568182655083", "15419008 47 18412257328991301297", "15716309 27 18412545435908186823", "17844677 252 18333455347887176509", "18608769 82 18261958543761128795", "19141452 34 18201434826218276422", "19489759 90 17822010904852210905", "21033648 29 18200858635403200401", "21095086 128 15863787292372952226", "21150785 3 13551191104385021323", "21236236 1 18059857199474169345", "21267235 1 18409171008356801876", "21279426 13 18195809570074497255", "21315759 40 16225765215965687003", "21623969 137 18202286891853062430", "22224240 67 16486965199199215486", "2297311 6 18040435482310886541", "23198884 109 16225768501584156036", "23402539 116 17988636411463129189", "23559900 14 18130215047530423288", "246663 6 17676492756945148043", "300161 21 12607409879803834949", "3004659 81 18187083953909328580", "328311 84 18411140225123921062", "3545911 37 18413107264263324559", "4073 2 18188211021789099058", "4325135 7 12179843905079694282", "5104073 3 18339358553060231465", "59755656 215 18337108973887400374", "59755656 520 17313382348696742667", "67856867 119 12247381437076097099" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42904, 10, -2 }, { 2174, 10, -2 }, { 158, 10, -2 }, { 82, 10, -2 }, { 68, 10, -2 }, { 25, 10, -2 }, { 1, 10, -2 }, { -532, 10, -2 }, { 346, 10, -2 }, { -17, 10, -2 }, { -9, 10, -2 }, { -14, 10, -2 }, { 4, 10, -2 }, { 168, 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 { 920559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2373, 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 { 2, 98, 38, 47, 80, 50, 29, 66, 6, 24, 22, 92, 20, 64, 101, 52, 49, 3, 25, 91, 1, 65, 79, 15, 68, 74, 14, 30, 42, 102, 77, 99, 57, 60, 81, 45, 85, 96, 75, 76, 17, 100, 27, 54, 39, 35, 10, 103, 11, 63, 41, 23, 16, 53, 73, 9, 56, 34, 87, 88, 18, 84, 31, 89, 69, 13, 44, 70, 21, 5, 40, 33, 67, 32, 48, 95, 19, 4, 93, 7, 82, 46, 28, 36, 55, 12, 8, 51, 59, 37, 26, 94, 83, 43, 86, 72, 61, 78, 90, 71, 97, 58, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 0.13", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.41", "19 -0.15", "2 -0.09", "20 -0.15", "21 -0.15", "22 0.63", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "4 -0.52", "5 -0.52", "6 0.91", "7 -0.51", "8 -0.85", "9 0.09" } }, { 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 { 6, 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 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 8 donor", "3 7 8 18 cation", "6 10 16 17 19 20 21 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }