PC-Compound ::= { id { id cid 9613196 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 9, 7, 13, 16, 5, 16, 39, 17, 8, 9, 12, 8, 10, 25, 11, 11, 26, 27, 28, 29, 30, 16, 31, 32, 15, 18, 19, 20, 33, 20, 24, 21, 35, 22, 36, 34, 23, 37, 23, 38, 40, 41, 42, 43 }, order { single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 17, rtop 24, rbottom 20, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 33, right 20, rtop 34, rbottom 17, 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 }, conformers { { x { { 85318, 10, -4 }, { 33564, 10, -4 }, { 8682, 10, -4 }, { -898, 10, -4 }, { -1344, 10, -3 }, { 66556, 10, -4 }, { 45691, 10, -4 }, { 54251, 10, -4 }, { 7018, 10, -3 }, { 49192, 10, -4 }, { 61496, 10, -4 }, { 75577, 10, -4 }, { 22953, 10, -4 }, { -60635, 10, -4 }, { -47142, 10, -4 }, { 9661, 10, -4 }, { -23348, 10, -4 }, { -6477, 10, -3 }, { -68911, 10, -4 }, { -37073, 10, -4 }, { -77536, 10, -4 }, { -81678, 10, -4 }, { -8599, 10, -3 }, { -21701, 10, -4 }, { 51287, 10, -4 }, { 42837, 10, -4 }, { 64199, 10, -4 }, { 77532, 10, -4 }, { 85059, 10, -4 }, { 71154, 10, -4 }, { 2368, 10, -3 }, { 22864, 10, -4 }, { -45618, 10, -4 }, { -37993, 10, -4 }, { -58639, 10, -4 }, { -6569, 10, -3 }, { -80922, 10, -4 }, { -88263, 10, -4 }, { 512, 10, -4 }, { -95935, 10, -4 }, { -15758, 10, -4 }, { -16692, 10, -4 }, { -31302, 10, -4 } }, y { { -10493, 10, -4 }, { 6614, 10, -4 }, { 16724, 10, -4 }, { -4431, 10, -4 }, { 477, 10, -4 }, { 8266, 10, -4 }, { 2701, 10, -4 }, { 12237, 10, -4 }, { -5204, 10, -4 }, { -10727, 10, -4 }, { -14701, 10, -4 }, { 18748, 10, -4 }, { -2669, 10, -4 }, { -2212, 10, -4 }, { -7986, 10, -4 }, { 4483, 10, -4 }, { -7993, 10, -4 }, { 7554, 10, -4 }, { -6662, 10, -4 }, { -2134, 10, -4 }, { 13021, 10, -4 }, { -1195, 10, -4 }, { 8647, 10, -4 }, { -23063, 10, -4 }, { 22694, 10, -4 }, { -18377, 10, -4 }, { -25227, 10, -4 }, { 16818, 10, -4 }, { 19034, 10, -4 }, { 28749, 10, -4 }, { -9073, 10, -4 }, { -8839, 10, -4 }, { -17539, 10, -4 }, { 7753, 10, -4 }, { 11096, 10, -4 }, { -14312, 10, -4 }, { 20645, 10, -4 }, { -46, 10, -2 }, { -14465, 10, -4 }, { 12893, 10, -4 }, { -25872, 10, -4 }, { -26468, 10, -4 }, { -28199, 10, -4 } }, z { { 12561, 10, -4 }, { -94, 10, -2 }, { -733, 10, -3 }, { -7013, 10, -4 }, { -6037, 10, -4 }, { 6332, 10, -4 }, { -4236, 10, -4 }, { 1098, 10, -4 }, { 6179, 10, -4 }, { -4442, 10, -4 }, { 792, 10, -4 }, { 12001, 10, -4 }, { -8676, 10, -4 }, { 361, 10, -3 }, { 2234, 10, -4 }, { -7609, 10, -4 }, { -5478, 10, -4 }, { -5303, 10, -4 }, { 13788, 10, -4 }, { -4402, 10, -4 }, { -4001, 10, -4 }, { 15089, 10, -4 }, { 6194, 10, -4 }, { -5952, 10, -4 }, { 1146, 10, -4 }, { -8795, 10, -4 }, { 545, 10, -4 }, { 22601, 10, -4 }, { 653, 10, -3 }, { 1131, 10, -3 }, { 218, 10, -4 }, { -17735, 10, -4 }, { 7184, 10, -4 }, { -8791, 10, -4 }, { -13528, 10, -4 }, { 20804, 10, -4 }, { -10957, 10, -4 }, { 23028, 10, -4 }, { -7133, 10, -4 }, { 7199, 10, -4 }, { -14699, 10, -4 }, { 3154, 10, -4 }, { -6834, 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 "0092AF8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 744593, 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 { 30459, 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 { "10 15 18411420626358742892", "10066227 49 11314294041228011024", "10299344 5 14201398283332875233", "10429389 143 15123510285762699475", "11135609 127 10303511933284633826", "11315181 36 11600007648992092063", "11386260 185 10879989199373157994", "11524674 6 16660649574639313691", "12082328 90 8142096351224738875", "13008946 113 18122063371565830976", "13553643 46 18201998815749768193", "13668630 136 15357691981813006538", "13673619 4 14201396101410693271", "13685833 64 16515402980312965934", "13885169 127 17458625588826963965", "14123256 10 9151172051882245238", "14251764 18 18272087227247432559", "14347424 109 18201999911582709754", "14444916 359 15864070962173014195", "14729087 3 17704075084359839857", "15183329 4 15554451799253262131", "15247644 1 15285359526895017817", "15352257 5 14996002155403459481", "15461852 350 16200428109408407733", "1577012 14 18263368138704359486", "15979999 66 11959724963256025539", "16994733 274 15482400755373088267", "17093844 174 18410293627989954547", "1754908 1 18040999565866473657", "1754911 235 11240000049070377891", "1818759 1 15357699669329518210", "19315958 150 18272936020777002646", "19841028 212 17168699718527196426", "2026 5 13190877794274159640", "20554085 129 16343697712349251646", "21095086 128 13912326794040166593", "21150785 3 10952048957092790263", "21267235 1 16008748004769157502", "21315759 40 14417852531680480525", "21344244 246 11891871880640419008", "21403212 168 18410855439281527767", "21591340 7 18272085011994003495", "21792934 111 18408880724581918172", "221357 26 8214147352619963758", "22224240 67 17917992780335010095", "23035841 295 15068623803475592673", "23576562 1 13182436920373366257", "246663 6 14707209915771992811", "33532 11 15430031050368553768", "4093350 32 18336263457745854146", "4325135 7 9727631704942942865", "45377200 153 11531063892922006617", "5219985 9 14562531777938148671", "5381727 24 17531251674201669147", "5470011 282 9223231849481015402", "5758199 1 15769780143752264255", "636775 72 17917155997275837441", "636775 8 9655283853512065709", "6441014 3 14928772672364833193", "68570916 9 18116157864330711343", "9995097 26 9871459938017584101" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47408, 10, -2 }, { 3237, 10, -2 }, { 162, 10, -2 }, { 118, 10, -2 }, { 1053, 10, -2 }, { 8, 10, -2 }, { 3, 10, -1 }, { -534, 10, -2 }, { 1472, 10, -2 }, { -141, 10, -2 }, { 1, 10, -2 }, { 3, 10, -1 }, { -1, 10, -2 }, { 52, 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 { 984993, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2702, 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, 50, 54, 107, 34, 141, 56, 91, 87, 73, 63, 106, 55, 85, 142, 37, 47, 137, 96, 30, 124, 72, 11, 76, 140, 134, 136, 120, 2, 62, 92, 93, 75, 135, 111, 103, 27, 80, 39, 31, 79, 49, 20, 32, 36, 66, 14, 110, 144, 28, 90, 43, 22, 132, 118, 68, 121, 45, 99, 64, 5, 23, 102, 52, 17, 128, 41, 143, 9, 123, 3, 94, 19, 89, 24, 114, 138, 29, 44, 139, 35, 117, 13, 104, 60, 8, 119, 69, 71, 6, 98, 40, 125, 21, 78, 100, 25, 81, 70, 51, 42, 74, 86, 130, 16, 127, 10, 7, 116, 67, 48, 129, 101, 46, 33, 88, 59, 131, 83, 95, 38, 26, 112, 97, 109, 126, 77, 58, 12, 113, 65, 133, 15, 108, 53, 122, 115, 57, 61, 105, 84, 18, 4, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.14", "13 0.34", "14 0.03", "15 -0.18", "16 0.57", "17 0.37", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.06", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.37", "40 0.15", "5 -0.51", "6 -0.14", "7 0.08", "8 -0.15", "9 0.18" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 14 18 19 21 22 23 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }