PC-Compounds ::= { { id { id cid 40990886 }, 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, 48, 49, 50, 51 }, element { s, o, o, o, o, o, n, n, n, c, c, c, c, 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 }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 12, 19, 15, 19, 20, 33, 33, 10, 11, 16, 13, 15, 19, 20, 23, 42, 14, 17, 21, 22, 14, 15, 20, 34, 35, 36, 18, 37, 18, 38, 39, 25, 40, 26, 41, 24, 28, 29, 30, 27, 43, 27, 44, 33, 31, 45, 32, 46, 47, 48, 49, 32, 50, 51 }, order { single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 1, lbottom 15, right 14, rtop 36, rbottom 10, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -13882, 10, -4 }, { -5618, 10, -4 }, { 11669, 10, -4 }, { 18101, 10, -4 }, { -33384, 10, -4 }, { -16548, 10, -4 }, { -34343, 10, -4 }, { 5605, 10, -4 }, { 37576, 10, -4 }, { -33487, 10, -4 }, { -32268, 10, -4 }, { -17757, 10, -4 }, { 19069, 10, -4 }, { -30067, 10, -4 }, { -5501, 10, -4 }, { -37622, 10, -4 }, { -36268, 10, -4 }, { -38886, 10, -4 }, { 3425, 10, -4 }, { 24612, 10, -4 }, { -22221, 10, -4 }, { -40232, 10, -4 }, { 46112, 10, -4 }, { 58933, 10, -4 }, { -20138, 10, -4 }, { -38147, 10, -4 }, { -28102, 10, -4 }, { 41551, 10, -4 }, { 67195, 10, -4 }, { 64076, 10, -4 }, { 49812, 10, -4 }, { 62633, 10, -4 }, { -25895, 10, -4 }, { 25573, 10, -4 }, { 18889, 10, -4 }, { -38639, 10, -4 }, { -38853, 10, -4 }, { -36402, 10, -4 }, { -41423, 10, -4 }, { -15867, 10, -4 }, { -48231, 10, -4 }, { 41403, 10, -4 }, { -12223, 10, -4 }, { -44529, 10, -4 }, { 31792, 10, -4 }, { 77212, 10, -4 }, { 74288, 10, -4 }, { 57825, 10, -4 }, { 64308, 10, -4 }, { 46275, 10, -4 }, { 69064, 10, -4 } }, y { { -219, 10, -2 }, { -21306, 10, -4 }, { -23411, 10, -4 }, { 1256, 10, -4 }, { 4699, 10, -3 }, { 5071, 10, -3 }, { -7866, 10, -4 }, { -2225, 10, -3 }, { -9297, 10, -4 }, { -19942, 10, -4 }, { 4784, 10, -4 }, { -21241, 10, -4 }, { -22781, 10, -4 }, { -20521, 10, -4 }, { -21563, 10, -4 }, { -9886, 10, -4 }, { -29818, 10, -4 }, { -23454, 10, -4 }, { -2263, 10, -3 }, { -8762, 10, -4 }, { 13075, 10, -4 }, { 9085, 10, -4 }, { 1578, 10, -4 }, { -582, 10, -4 }, { 25667, 10, -4 }, { 21677, 10, -4 }, { 29969, 10, -4 }, { 14588, 10, -4 }, { 10268, 10, -4 }, { -1441, 10, -3 }, { 25439, 10, -4 }, { 23279, 10, -4 }, { 43253, 10, -4 }, { -28343, 10, -4 }, { -27778, 10, -4 }, { -2048, 10, -3 }, { -1629, 10, -4 }, { -40451, 10, -4 }, { -28233, 10, -4 }, { 9859, 10, -4 }, { 2862, 10, -4 }, { -18552, 10, -4 }, { 31891, 10, -4 }, { 24766, 10, -4 }, { 17134, 10, -4 }, { 877, 10, -3 }, { -14316, 10, -4 }, { -19639, 10, -4 }, { -20095, 10, -4 }, { 35577, 10, -4 }, { 31729, 10, -4 } }, z { { 28479, 10, -4 }, { -8819, 10, -4 }, { 34406, 10, -4 }, { 7329, 10, -4 }, { 18496, 10, -4 }, { 3918, 10, -4 }, { -14089, 10, -4 }, { 11755, 10, -4 }, { -497, 10, -4 }, { -7665, 10, -4 }, { -848, 10, -3 }, { 11753, 10, -4 }, { 6329, 10, -4 }, { 6669, 10, -4 }, { 3412, 10, -4 }, { -27243, 10, -4 }, { -16856, 10, -4 }, { -29241, 10, -4 }, { 25416, 10, -4 }, { 455, 10, -3 }, { -13469, 10, -4 }, { 2134, 10, -4 }, { -3522, 10, -4 }, { -8573, 10, -4 }, { -7844, 10, -4 }, { 7759, 10, -4 }, { 277, 10, -3 }, { -1404, 10, -4 }, { -11504, 10, -4 }, { -10951, 10, -4 }, { -4336, 10, -4 }, { -9386, 10, -4 }, { 8706, 10, -4 }, { 13165, 10, -4 }, { -3418, 10, -4 }, { 13377, 10, -4 }, { -34136, 10, -4 }, { -14892, 10, -4 }, { -38598, 10, -4 }, { -21687, 10, -4 }, { 6071, 10, -4 }, { -2232, 10, -4 }, { -11928, 10, -4 }, { 15993, 10, -4 }, { 2463, 10, -4 }, { -15445, 10, -4 }, { -14919, 10, -4 }, { -18267, 10, -4 }, { -1595, 10, -4 }, { -2692, 10, -4 }, { -11669, 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 "027178A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1011203, 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 { 55884, 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 { "10305334 12 18341624667889975765", "10670039 82 18335978757643582548", "11374522 363 17396134643531326636", "11477941 20 18058159699570363748", "12788726 201 18336254743013817993", "14187579 7 18341612642049559596", "14279260 333 18268148644450103150", "14395042 70 16407911189241005065", "14713325 29 18410865373214128075", "15183329 4 18113332012759271342", "15419009 47 18055356834605343758", "15968369 153 18268451176596456897", "16067690 210 18412266133905912220", "16708801 149 18260545645829324404", "16991981 162 18130223753397555089", "19311894 1 18270962328485259836", "21772528 278 17823725004414109040", "312425 83 18130233640422904814", "3610482 184 18336564745685633036", "38570 142 18044107760726634514", "437795 83 18193286406656059436", "4616759 239 16881880278198694208", "469060 322 15864081991881365379", "508706 21 18187649158572991128", "531348 171 18201443536834329302", "5895379 119 18196069072331454666", "5937810 71 16879943926837095478", "7288768 16 17749964262579870915", "9980921 221 18191894339146433388", "9981440 41 15647593611154482135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63868, 10, -2 }, { 1349, 10, -2 }, { 557, 10, -2 }, { 258, 10, -2 }, { 2837, 10, -2 }, { 724, 10, -2 }, { 65, 10, -2 }, { 443, 10, -2 }, { -807, 10, -2 }, { -587, 10, -2 }, { 254, 10, -2 }, { -272, 10, -2 }, { -236, 10, -2 }, { -318, 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 { 1390364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3494, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 30, 69, 105, 67, 84, 138, 54, 51, 27, 140, 82, 102, 80, 113, 49, 123, 128, 77, 62, 79, 126, 144, 52, 41, 103, 110, 55, 151, 108, 20, 42, 73, 25, 130, 150, 59, 98, 28, 147, 34, 86, 91, 92, 112, 57, 133, 60, 114, 83, 75, 61, 135, 99, 33, 137, 38, 31, 23, 72, 58, 45, 134, 131, 2, 118, 106, 64, 109, 139, 46, 13, 78, 50, 125, 145, 141, 63, 136, 124, 17, 117, 7, 85, 40, 104, 129, 121, 107, 15, 36, 94, 32, 111, 143, 149, 47, 22, 142, 12, 26, 90, 35, 71, 89, 119, 48, 148, 37, 14, 66, 68, 5, 9, 154, 152, 122, 115, 101, 24, 74, 11, 4, 53, 43, 93, 95, 16, 97, 56, 127, 65, 76, 19, 116, 8, 132, 21, 39, 153, 6, 120, 44, 96, 10, 146, 3, 88, 29, 70, 18, 81, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.24", "10 -0.2", "11 -0.02", "12 0.12", "13 0.36", "14 -0.11", "15 0.62", "16 -0.3", "17 -0.15", "18 -0.15", "19 0.77", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.18", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "31 -0.15", "32 -0.15", "33 0.98", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.9", "50 0.15", "51 0.15", "6 -0.9", "7 0.33", "8 -0.42", "9 -0.55" } }, { 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 { 74, 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 { "11", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "3 5 6 33 anion", "5 1 8 12 15 19 rings", "5 7 10 16 17 18 rings", "6 11 21 22 25 26 27 rings", "6 23 24 28 29 31 32 rings" } } }, count { heavy-atom 33, 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 } } }