PC-Compounds ::= { { id { id cid 5281787 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21 }, aid2 { 7, 18, 17, 36, 19, 37, 18, 6, 7, 22, 23, 8, 9, 24, 25, 11, 26, 12, 27, 14, 15, 16, 13, 28, 13, 29, 30, 17, 31, 20, 32, 21, 33, 19, 21, 20, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single } }, stereo { planar { left 16, ltop 10, lbottom 33, right 21, rtop 35, rbottom 18, 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 }, conformers { { x { { 18039, 10, -4 }, { -64815, 10, -4 }, { -62031, 10, -4 }, { 6257, 10, -4 }, { 41532, 10, -4 }, { 44503, 10, -4 }, { 30001, 10, -4 }, { 53652, 10, -4 }, { 38027, 10, -4 }, { -28412, 10, -4 }, { 56397, 10, -4 }, { 40772, 10, -4 }, { 49958, 10, -4 }, { -41128, 10, -4 }, { -27017, 10, -4 }, { -16605, 10, -4 }, { -52449, 10, -4 }, { 6971, 10, -4 }, { -51052, 10, -4 }, { -38336, 10, -4 }, { -4263, 10, -4 }, { 39124, 10, -4 }, { 50518, 10, -4 }, { 28433, 10, -4 }, { 32269, 10, -4 }, { 587, 10, -2 }, { 30859, 10, -4 }, { 63544, 10, -4 }, { 35757, 10, -4 }, { 52092, 10, -4 }, { -42346, 10, -4 }, { -17327, 10, -4 }, { -18186, 10, -4 }, { -3711, 10, -3 }, { -209, 10, -3 }, { -71465, 10, -4 }, { -59141, 10, -4 } }, y { { -12836, 10, -4 }, { -6583, 10, -4 }, { 20447, 10, -4 }, { -28841, 10, -4 }, { -1341, 10, -3 }, { -6, 10, -4 }, { -20613, 10, -4 }, { 756, 10, -4 }, { 11298, 10, -4 }, { -3461, 10, -4 }, { 13141, 10, -4 }, { 23682, 10, -4 }, { 24603, 10, -4 }, { -9029, 10, -4 }, { 10106, 10, -4 }, { -11794, 10, -4 }, { -1031, 10, -4 }, { -18226, 10, -4 }, { 12536, 10, -4 }, { 18104, 10, -4 }, { -8843, 10, -4 }, { -11901, 10, -4 }, { -19696, 10, -4 }, { -30348, 10, -4 }, { -22179, 10, -4 }, { -8118, 10, -4 }, { 10698, 10, -4 }, { 13858, 10, -4 }, { 32608, 10, -4 }, { 34246, 10, -4 }, { -196, 10, -2 }, { 14918, 10, -4 }, { -2114, 10, -3 }, { 28667, 10, -4 }, { 175, 10, -4 }, { 381, 10, -4 }, { 29519, 10, -4 } }, z { { 4872, 10, -4 }, { -2872, 10, -4 }, { 2976, 10, -4 }, { -6905, 10, -4 }, { 10599, 10, -4 }, { 4324, 10, -4 }, { 3696, 10, -4 }, { -606, 10, -3 }, { 9055, 10, -4 }, { -1713, 10, -4 }, { -1186, 10, -3 }, { 3253, 10, -4 }, { -7206, 10, -4 }, { -3081, 10, -4 }, { 1217, 10, -4 }, { -335, 10, -3 }, { -1519, 10, -4 }, { -919, 10, -4 }, { 1412, 10, -4 }, { 2779, 10, -4 }, { 1302, 10, -4 }, { 21201, 10, -4 }, { 10353, 10, -4 }, { 8485, 10, -4 }, { -6919, 10, -4 }, { -9767, 10, -4 }, { 17194, 10, -4 }, { -20008, 10, -4 }, { 6876, 10, -4 }, { -11724, 10, -4 }, { -5352, 10, -4 }, { 2174, 10, -4 }, { -8692, 10, -4 }, { 5019, 10, -4 }, { 6916, 10, -4 }, { -1469, 10, -4 }, { 4964, 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 "005097FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523749, 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 { 25376, 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 { "10378564 45 17989495095932356894", "10670039 82 17774451490490420872", "12596602 18 17530682117427984363", "12633257 1 15502935363318706012", "13533116 47 16805876287018280290", "13785724 45 17905884774229612170", "13878862 14 18043787849913188036", "14251732 16 18261113006608390939", "14251764 75 18189342445272102964", "14257110 125 18336266829489528236", "14347332 77 9295287236206712563", "14528608 73 18413387652681803190", "1454969 45 18272083946853047087", "14790565 3 18413108355459298361", "14840074 17 17967818274913196684", "15142526 21 17968657245788386754", "15183329 4 18059862761387927512", "15210252 30 18261957466104522016", "15342168 16 18408884044623007278", "15961568 22 18260833687109320300", "1768 23 17772774709446204185", "17810953 82 18409167701733247884", "17844677 252 18341055099301708515", "1979834 28 13190333548470334032", "20567600 234 17095527326587263623", "20567600 9 18339652161525326540", "21641784 216 16773522075128689105", "22061861 79 13470688139621517881", "22224240 67 9150880669587413014", "23272321 79 18409729560817567539", "23559900 14 17914890946374972935", "245318 6 17823715241927260436", "3004659 81 18412544297905578864", "3472631 163 18340210786351579862", "34797466 226 18060427923412763911", "474 4 18333449841849502610", "5104073 3 18113054934921717675", "54446538 1 18410007732732169690", "8988823 20 12468639460753226806", "960060 61 12391510927656519674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 1704, 10, -2 }, { 278, 10, -2 }, { 88, 10, -2 }, { 895, 10, -2 }, { 1, 10, -1 }, { 1, 10, -2 }, { 923, 10, -2 }, { 129, 10, -2 }, { -184, 10, -2 }, { 9, 10, -2 }, { -99, 10, -2 }, { 5, 10, -2 }, { -135, 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 { 867798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2266, 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, 102, 132, 26, 101, 68, 91, 18, 85, 16, 8, 11, 48, 127, 128, 73, 20, 37, 104, 137, 22, 97, 114, 2, 138, 63, 53, 113, 7, 9, 13, 134, 116, 124, 51, 62, 98, 66, 84, 34, 125, 118, 79, 12, 131, 81, 109, 129, 23, 6, 108, 135, 96, 119, 121, 123, 21, 27, 10, 24, 94, 100, 92, 110, 64, 14, 95, 42, 89, 122, 61, 3, 117, 25, 69, 36, 60, 78, 47, 103, 136, 86, 93, 4, 31, 58, 5, 38, 80, 32, 88, 99, 115, 130, 55, 105, 17, 133, 15, 50, 44, 33, 120, 19, 126, 57, 65, 90, 40, 35, 46, 77, 112, 82, 71, 54, 111, 70, 74, 87, 39, 49, 139, 52, 29, 28, 83, 107, 67, 43, 30, 72, 45, 75, 41, 106, 76, 59, 56 } } } } }, 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 -0.43", "10 0.03", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.08", "18 0.71", "19 0.08", "2 -0.53", "20 -0.15", "21 -0.14", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.57", "5 0.14", "6 -0.14", "7 0.28", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 10 14 15 17 19 20 rings", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 21, 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 10 } } }