PC-Compounds ::= { { id { id cid 24792666 }, 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 }, element { cl, o, o, o, n, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 23, 23, 23 }, aid2 { 21, 6, 35, 22, 23, 22, 11, 15, 34, 7, 8, 11, 9, 24, 25, 10, 26, 27, 12, 28, 29, 12, 30, 31, 13, 32, 33, 14, 16, 15, 18, 17, 19, 36, 37, 20, 22, 21, 38, 39, 40, 41, 21, 42, 43, 44, 45 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 42622, 10, -4 }, { -31593, 10, -4 }, { 38431, 10, -4 }, { 1657, 10, -3 }, { -2672, 10, -4 }, { -27379, 10, -4 }, { -29245, 10, -4 }, { -37004, 10, -4 }, { -27726, 10, -4 }, { -34964, 10, -4 }, { -13025, 10, -4 }, { -36773, 10, -4 }, { -786, 10, -3 }, { 6186, 10, -4 }, { 918, 10, -3 }, { -15538, 10, -4 }, { 22188, 10, -4 }, { 16673, 10, -4 }, { -17863, 10, -4 }, { 32428, 10, -4 }, { 29735, 10, -4 }, { 25078, 10, -4 }, { 42551, 10, -4 }, { -22311, 10, -4 }, { -39257, 10, -4 }, { -47376, 10, -4 }, { -36227, 10, -4 }, { -30203, 10, -4 }, { -17382, 10, -4 }, { -24971, 10, -4 }, { -42173, 10, -4 }, { -34695, 10, -4 }, { -47236, 10, -4 }, { -3326, 10, -4 }, { -40908, 10, -4 }, { -25216, 10, -4 }, { -10137, 10, -4 }, { 14599, 10, -4 }, { -22702, 10, -4 }, { -24172, 10, -4 }, { -8384, 10, -4 }, { 42747, 10, -4 }, { 37707, 10, -4 }, { 4018, 10, -3 }, { 53376, 10, -4 } }, y { { 30047, 10, -4 }, { 485, 10, -3 }, { -20828, 10, -4 }, { -27192, 10, -4 }, { -5903, 10, -4 }, { -1809, 10, -4 }, { -16997, 10, -4 }, { 2424, 10, -4 }, { -25497, 10, -4 }, { -572, 10, -3 }, { 3, 10, -1 }, { -20622, 10, -4 }, { 15676, 10, -4 }, { 1444, 10, -3 }, { 802, 10, -4 }, { 28298, 10, -4 }, { -4111, 10, -4 }, { 23643, 10, -4 }, { 34294, 10, -4 }, { 5205, 10, -4 }, { 18873, 10, -4 }, { -18335, 10, -4 }, { -34538, 10, -4 }, { -20533, 10, -4 }, { -1877, 10, -3 }, { 11, 10, -2 }, { 13083, 10, -4 }, { -35914, 10, -4 }, { -25571, 10, -4 }, { -3848, 10, -4 }, { -2483, 10, -4 }, { -26302, 10, -4 }, { -22591, 10, -4 }, { -15921, 10, -4 }, { 2592, 10, -4 }, { 26989, 10, -4 }, { 3564, 10, -3 }, { 34308, 10, -4 }, { 27212, 10, -4 }, { 43207, 10, -4 }, { 37282, 10, -4 }, { 2003, 10, -4 }, { -4004, 10, -3 }, { -3905, 10, -3 }, { -34861, 10, -4 } }, z { { 4431, 10, -4 }, { -19193, 10, -4 }, { 1039, 10, -4 }, { -2349, 10, -4 }, { -3904, 10, -4 }, { -7165, 10, -4 }, { -959, 10, -3 }, { 4222, 10, -4 }, { 3051, 10, -4 }, { 16977, 10, -4 }, { -4891, 10, -4 }, { 14316, 10, -4 }, { -3489, 10, -4 }, { -1572, 10, -4 }, { -1874, 10, -4 }, { -3902, 10, -4 }, { -3, 10, -2 }, { 397, 10, -4 }, { 9998, 10, -4 }, { 1639, 10, -4 }, { 1986, 10, -4 }, { -676, 10, -4 }, { 849, 10, -4 }, { -17326, 10, -4 }, { -13765, 10, -4 }, { 825, 10, -4 }, { 6443, 10, -4 }, { 688, 10, -4 }, { 6597, 10, -4 }, { 21081, 10, -4 }, { 24571, 10, -4 }, { 23454, 10, -4 }, { 11667, 10, -4 }, { -4918, 10, -4 }, { -20827, 10, -4 }, { -8832, 10, -4 }, { -10013, 10, -4 }, { 666, 10, -4 }, { 16783, 10, -4 }, { 9241, 10, -4 }, { 14603, 10, -4 }, { 2928, 10, -4 }, { 8969, 10, -4 }, { -8831, 10, -4 }, { 2335, 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 "017A4E5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 438421, 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 { 45762, 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 { "10967382 1 18122901190528903510", "1100329 8 16678091891878734819", "11135609 12 18113904844619862760", "11552529 35 17986398999668929939", "11578080 2 17532356596544155428", "11680986 33 18409158892359691508", "12553582 1 18195527000219385494", "12633257 1 18127429872865691715", "12839892 36 18194664090092240680", "13140716 1 18410862057604552187", "13224815 77 18337951310861630325", "13533116 47 18271523195648411899", "13911987 19 17975689812011720140", "14022347 108 17405443100212149278", "14223421 5 18409728456557447720", "14787075 74 17682398396653431656", "14790565 3 17833279987987825492", "15042514 8 17761777261101473650", "15422964 175 18261964066972571969", "15442244 35 18269271262258002836", "15475509 84 18057904462544005961", "16945 1 18411978078748965020", "1813 80 17313111890458280365", "19591789 44 17906452482741948684", "20028762 73 17335627891278000750", "20101258 96 18192726557230480168", "20603629 256 18341344365338499586", "20645477 70 18336528491312818687", "20681677 274 18408043987600625858", "20739085 24 17902238041477408901", "21421861 104 18335139786910486304", "221490 88 18408605847038613518", "2334 1 18050843617717944245", "23366157 5 18187926141277706252", "23557571 272 17385994087798984693", "23558518 356 18334583395182565672", "23559900 14 18337940213188350880", "23566358 27 18336841831015933964", "2748010 2 18336537330503050957", "335352 9 18195242209469504237", "3380486 145 18263084491239165287", "34934 24 18340764948759903365", "350125 39 18339929195057830420", "3737641 26 18339940297748269938", "458136 41 18193286397537921428", "474229 33 18047747389217521992", "5104073 3 18409447011555617337", "5486654 36 18191877712536394930", "7097593 13 18124333833174733067", "9709674 26 18337100190140787614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45261, 10, -2 }, { 804, 10, -2 }, { 431, 10, -2 }, { 111, 10, -2 }, { 201, 10, -2 }, { 4, 10, -1 }, { -5, 10, -2 }, { 296, 10, -2 }, { -155, 10, -2 }, { 332, 10, -2 }, { -66, 10, -2 }, { -143, 10, -2 }, { -1, 10, -2 }, { 63, 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 { 962068, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2549, 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, 7, 17, 11, 14, 12, 5, 18, 15, 16, 9, 4, 10, 8, 6, 3, 2, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "11 -0.33", "13 -0.18", "15 -0.15", "16 0.18", "17 0.09", "18 -0.15", "2 -0.68", "20 -0.15", "21 0.18", "22 0.63", "23 0.28", "3 -0.43", "34 0.27", "35 0.4", "38 0.15", "4 -0.57", "42 0.15", "5 0.03", "6 0.46" } }, { 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 { 52, 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 { "9", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 5 11 13 14 15 rings", "6 14 15 17 18 20 21 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 23, 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 2 } } }