PC-Compounds ::= { { id { id cid 7966808 }, 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 }, element { s, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 18, 6, 7, 9, 24, 16, 19, 25, 11, 12, 26, 8, 9, 10, 13, 14, 15, 27, 28, 29, 30, 31, 32, 33, 17, 34, 17, 35, 16, 25, 36, 19, 20, 21, 22, 37, 23, 38, 23, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 27, right 15, rtop 16, rbottom 25, parity same, 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 }, conformers { { x { { 27121, 10, -4 }, { -22922, 10, -4 }, { -49924, 10, -4 }, { 25282, 10, -4 }, { -3873, 10, -4 }, { -2159, 10, -3 }, { -27201, 10, -4 }, { -18186, 10, -4 }, { -40872, 10, -4 }, { -3723, 10, -4 }, { -30972, 10, -4 }, { -7079, 10, -4 }, { -22569, 10, -4 }, { -45388, 10, -4 }, { 4818, 10, -4 }, { 185, 10, -2 }, { -36237, 10, -4 }, { 4136, 10, -3 }, { 38413, 10, -4 }, { 54214, 10, -4 }, { 48712, 10, -4 }, { 64223, 10, -4 }, { 6153, 10, -3 }, { -53536, 10, -4 }, { -1, 10, -2 }, { -24365, 10, -4 }, { 24, 10, -4 }, { -29924, 10, -4 }, { -41402, 10, -4 }, { -28979, 10, -4 }, { -5926, 10, -4 }, { -536, 10, -4 }, { -3397, 10, -4 }, { -15555, 10, -4 }, { -56022, 10, -4 }, { -39756, 10, -4 }, { 56389, 10, -4 }, { 46718, 10, -4 }, { 74241, 10, -4 }, { 69442, 10, -4 }, { -58238, 10, -4 }, { -60724, 10, -4 }, { -44755, 10, -4 } }, y { { -2376, 10, -4 }, { 12532, 10, -4 }, { 7034, 10, -4 }, { -4557, 10, -4 }, { -21314, 10, -4 }, { 241, 10, -2 }, { 1088, 10, -4 }, { -789, 10, -3 }, { -1617, 10, -4 }, { -5286, 10, -4 }, { 34947, 10, -4 }, { 28661, 10, -4 }, { -19523, 10, -4 }, { -13275, 10, -4 }, { -8888, 10, -4 }, { -5512, 10, -4 }, { -22227, 10, -4 }, { 581, 10, -4 }, { -1068, 10, -4 }, { 4106, 10, -4 }, { 886, 10, -4 }, { 5981, 10, -4 }, { 4396, 10, -4 }, { 4994, 10, -4 }, { -15772, 10, -4 }, { 21851, 10, -4 }, { -19, 10, -3 }, { 44154, 10, -4 }, { 3171, 10, -3 }, { 37215, 10, -4 }, { 38243, 10, -4 }, { 21476, 10, -4 }, { 29768, 10, -4 }, { -26587, 10, -4 }, { -15445, 10, -4 }, { -31303, 10, -4 }, { 5361, 10, -4 }, { -325, 10, -4 }, { 8712, 10, -4 }, { 5896, 10, -4 }, { -4805, 10, -4 }, { 1273, 10, -3 }, { 5841, 10, -4 } }, z { { 1646, 10, -3 }, { 4211, 10, -4 }, { 2848, 10, -4 }, { -9174, 10, -4 }, { 24222, 10, -4 }, { -4004, 10, -4 }, { -1873, 10, -4 }, { -7417, 10, -4 }, { -2519, 10, -4 }, { -6876, 10, -4 }, { 1064, 10, -4 }, { -3913, 10, -4 }, { -13599, 10, -4 }, { -8705, 10, -4 }, { 3075, 10, -4 }, { 2024, 10, -4 }, { -14244, 10, -4 }, { 7197, 10, -4 }, { -637, 10, -3 }, { 11618, 10, -4 }, { -15827, 10, -4 }, { 2054, 10, -4 }, { -11496, 10, -4 }, { 16494, 10, -4 }, { 14749, 10, -4 }, { -14397, 10, -4 }, { -15742, 10, -4 }, { -4759, 10, -4 }, { 459, 10, -4 }, { 11595, 10, -4 }, { -9082, 10, -4 }, { -8868, 10, -4 }, { 6345, 10, -4 }, { -17964, 10, -4 }, { -9252, 10, -4 }, { -19062, 10, -4 }, { 22181, 10, -4 }, { -26436, 10, -4 }, { 5264, 10, -4 }, { -18791, 10, -4 }, { 17791, 10, -4 }, { 19325, 10, -4 }, { 22973, 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 "0079905800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 841176, 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 { 40674, 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 { "10165383 225 17560528317983516659", "10369192 42 16482721247197996488", "10670039 82 18260553278091308660", "10871710 139 18260828159734303869", "11595378 159 18187636960649566648", "12107183 9 17760919650632059122", "12166972 35 17168145693177854756", "12236239 1 18040146314868186126", "12390115 104 17916031161824330513", "12596602 18 17022905648840787776", "12788726 201 18335137557617094865", "12916748 109 18334300851212139616", "13533116 47 18187636982799792794", "13583140 156 14129061422116088668", "13782708 43 16988273295723842078", "14251757 17 17775280526547378512", "14787075 74 17968382337843129499", "14910302 57 17988926648141443102", "15183329 4 17132121208248189042", "15484559 13 13605583721204359544", "15575132 122 18335981978605700365", "15961568 22 18124581231955608248", "17349148 13 17967810566042615486", "19377110 9 18187640289238483658", "20645477 70 16272217375564997670", "21033648 144 17386847399675802678", "21033648 29 16630232676167515114", "21033650 10 18267325170132830308", "21756936 100 18260553315959874690", "21857420 4 15472769320954515206", "2297311 6 18201721790205259439", "23198884 109 17131839746150884763", "23402539 116 18335696174138145534", "23557571 272 18131917057154495428", "23559900 14 16702297975350495754", "34934 24 18335975364714208157", "392239 28 17896057540957401777", "46194498 28 17774438412642155640", "469060 322 18041577853233083001", "531348 171 18342462483276506054", "59755656 520 17676209082655551298", "6287921 2 17342073146602938729", "7808743 9 18268426841443931872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 1356, 10, -2 }, { 257, 10, -2 }, { 167, 10, -2 }, { 1354, 10, -2 }, { 207, 10, -2 }, { 64, 10, -2 }, { 205, 10, -2 }, { -105, 10, -2 }, { -41, 10, -1 }, { -3, 10, -1 }, { 38, 10, -2 }, { -77, 10, -2 }, { -99, 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 { 106162, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2778, 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, 15, 14, 16, 28, 13, 25, 3, 11, 27, 21, 19, 24, 20, 29, 22, 8, 10, 9, 12, 5, 7, 26, 23, 1, 4, 18, 17, 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 { "31", "1 -0.08", "10 -0.18", "13 -0.15", "14 -0.15", "15 0.11", "16 0.33", "17 -0.15", "18 0.04", "19 0.23", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.49", "27 0.15", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.56", "6 0.28", "7 0.08", "8 0.03", "9 0.08" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 11 12 hydrophobe", "5 1 4 16 18 19 rings", "6 18 19 20 21 22 23 rings", "6 7 8 9 13 14 17 rings" } } }, count { heavy-atom 25, 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 1 } } }