PC-Compounds ::= { { id { id cid 6918542 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 2, 3, 5, 15, 16, 25, 9, 11, 12, 18, 19, 8, 10, 11, 9, 13, 14, 12, 26, 27, 28, 29, 30, 16, 31, 17, 32, 20, 21, 17, 33, 34, 35, 36, 37, 38, 39, 22, 40, 23, 41, 24, 42, 24, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 23802, 10, -4 }, { 2569, 10, -3 }, { 27771, 10, -4 }, { -27998, 10, -4 }, { 7538, 10, -4 }, { -38689, 10, -4 }, { -13223, 10, -4 }, { -12899, 10, -4 }, { 239, 10, -4 }, { -25018, 10, -4 }, { -511, 10, -4 }, { -2682, 10, -3 }, { -22552, 10, -4 }, { 4222, 10, -4 }, { 32468, 10, -4 }, { -18713, 10, -4 }, { -5527, 10, -4 }, { -40375, 10, -4 }, { -50601, 10, -4 }, { 36352, 10, -4 }, { 35119, 10, -4 }, { 4316, 10, -3 }, { 41928, 10, -4 }, { 45948, 10, -4 }, { -41314, 10, -4 }, { -24177, 10, -4 }, { -33719, 10, -4 }, { 3345, 10, -4 }, { -17925, 10, -4 }, { -27274, 10, -4 }, { -3264, 10, -3 }, { 14382, 10, -4 }, { -2694, 10, -4 }, { -31567, 10, -4 }, { -41955, 10, -4 }, { -4891, 10, -3 }, { -59662, 10, -4 }, { -51487, 10, -4 }, { -50904, 10, -4 }, { 3425, 10, -3 }, { 32005, 10, -4 }, { 46278, 10, -4 }, { 44084, 10, -4 }, { 51242, 10, -4 }, { -47348, 10, -4 }, { -45685, 10, -4 }, { -41837, 10, -4 } }, y { { -187, 10, -3 }, { 7853, 10, -4 }, { -15858, 10, -4 }, { -36968, 10, -4 }, { -1423, 10, -4 }, { 32088, 10, -4 }, { 6205, 10, -4 }, { -7098, 10, -4 }, { -11653, 10, -4 }, { 15067, 10, -4 }, { 9412, 10, -4 }, { 23641, 10, -4 }, { -1573, 10, -3 }, { -24459, 10, -4 }, { 3927, 10, -4 }, { -28567, 10, -4 }, { -32845, 10, -4 }, { 39765, 10, -4 }, { 23998, 10, -4 }, { -5198, 10, -4 }, { 17426, 10, -4 }, { -64, 10, -3 }, { 21982, 10, -4 }, { 12948, 10, -4 }, { -32002, 10, -4 }, { 21648, 10, -4 }, { 867, 10, -3 }, { 18553, 10, -4 }, { 29956, 10, -4 }, { 17075, 10, -4 }, { -11891, 10, -4 }, { -28094, 10, -4 }, { -42833, 10, -4 }, { 46006, 10, -4 }, { 33303, 10, -4 }, { 46586, 10, -4 }, { 30081, 10, -4 }, { 15473, 10, -4 }, { 2044, 10, -3 }, { -15803, 10, -4 }, { 24605, 10, -4 }, { -767, 10, -3 }, { 32565, 10, -4 }, { 16498, 10, -4 }, { -39977, 10, -4 }, { -29809, 10, -4 }, { -23434, 10, -4 } }, z { { -14894, 10, -4 }, { -25657, 10, -4 }, { -16672, 10, -4 }, { 10585, 10, -4 }, { -11309, 10, -4 }, { 1763, 10, -4 }, { -9431, 10, -4 }, { -4392, 10, -4 }, { -5687, 10, -4 }, { -10107, 10, -4 }, { -13605, 10, -4 }, { 2554, 10, -4 }, { 1163, 10, -4 }, { -169, 10, -3 }, { -539, 10, -4 }, { 5206, 10, -4 }, { 3793, 10, -4 }, { 14111, 10, -4 }, { -858, 10, -4 }, { 9073, 10, -4 }, { 682, 10, -4 }, { 20362, 10, -4 }, { 11972, 10, -4 }, { 21811, 10, -4 }, { 11764, 10, -4 }, { -18859, 10, -4 }, { -11931, 10, -4 }, { -17924, 10, -4 }, { 3802, 10, -4 }, { 11356, 10, -4 }, { 2051, 10, -4 }, { -2391, 10, -4 }, { 7033, 10, -4 }, { 15994, 10, -4 }, { 22823, 10, -4 }, { 13275, 10, -4 }, { 259, 10, -4 }, { 5977, 10, -4 }, { -11202, 10, -4 }, { 8169, 10, -4 }, { -6839, 10, -4 }, { 28031, 10, -4 }, { 13112, 10, -4 }, { 30605, 10, -4 }, { 16224, 10, -4 }, { 1963, 10, -4 }, { 18569, 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 "0069918E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 662946, 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 { 35628, 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 { "10042902 136 12469511287047446641", "10074138 170 18260256482665248163", "10319926 262 18411130351711480778", "1100329 8 17976263434979924791", "11070050 100 18051710857994764809", "11578080 2 17988380233294990306", "11595378 159 18189909783979915714", "12160290 23 18334016129087575895", "12422481 6 17749389205298290467", "12549972 3 18201731608885749566", "12553582 1 17902804289875900350", "12633257 1 17769653432216119218", "12788726 201 17972616642583216647", "12892183 10 18191849327572055416", "13140716 1 18335701585707352142", "13692114 37 18339921516310498111", "13965767 371 17970900068804197508", "14178342 30 18333448755106751598", "14289278 72 18337668608168436482", "14468879 13 17632285783342709068", "14787075 74 18202271495170947713", "14955137 171 17402894423543078703", "15142526 21 18198621034772585689", "15295992 7 18199472069329656102", "15842332 3 17458917040680186292", "20600515 1 17695077982046262979", "21049683 118 18263353699562614513", "21344244 78 17693400119282126523", "21475661 188 17986948557740313808", "23557571 272 18265058105583466302", "23559900 14 18409176523648867662", "23845131 108 18192149296720419945", "244849 19 17916880040471726054", "25147074 1 17531537589024440676", "3117164 225 18262792956795310138", "345986 75 17752749501337082043", "3886686 26 18116697531230238666", "392239 28 18342740698457396153", "4340502 62 18338797793851633237", "474 4 18128808660151945412", "5104073 3 18117814760272837448", "57527573 199 17987786424677449912", "57527585 21 18057594571968816668", "58807428 26 18189044300825072579", "653340 110 18410866456004238107", "7097593 13 17968916657771162154", "79837 15 18336264548935961769", "81228 2 18115602567882638191", "9658208 31 18268447745318033573", "9777508 108 18338246972653467995", "9981440 41 17773854507110371306" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49077, 10, -2 }, { 952, 10, -2 }, { 48, 10, -1 }, { 188, 10, -2 }, { 152, 10, -2 }, { 57, 10, -2 }, { 18, 10, -2 }, { -701, 10, -2 }, { -513, 10, -2 }, { -817, 10, -2 }, { -235, 10, -2 }, { 193, 10, -2 }, { -33, 10, -2 }, { 127, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 104138, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2782, 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, 18, 35, 31, 11, 15, 36, 30, 27, 34, 8, 20, 25, 23, 3, 22, 16, 29, 28, 5, 4, 24, 9, 37, 33, 32, 7, 38, 21, 14, 17, 19, 26, 13, 10, 2, 12, 6 } } } } }, 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 1.29", "10 0.18", "11 -0.3", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.01", "16 0.08", "17 -0.15", "18 0.27", "19 0.27", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "28 0.15", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.32", "6 -0.81", "7 -0.18", "9 -0.15" } }, { 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 { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "5 5 7 8 9 11 rings", "6 15 20 21 22 23 24 rings", "6 8 9 13 14 16 17 rings" } } }, count { heavy-atom 25, 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 1 } } }