PC-Compound ::= { id { id cid 4484300 }, 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 }, element { cl, cl, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 21, 24, 10, 11, 13, 15, 12, 7, 11, 12, 16, 11, 16, 26, 29, 12, 14, 14, 18, 30, 17, 19, 20, 21, 22, 19, 31, 32, 23, 26, 25, 24, 33, 28, 34, 27, 27, 35, 36, 37, 29, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 3, lbottom 12, right 14, rtop 13, rbottom 30, parity any, 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 }, conformers { { x { { -45248, 10, -4 }, { -58436, 10, -4 }, { 2009, 10, -4 }, { -25654, 10, -4 }, { 20966, 10, -4 }, { 24708, 10, -4 }, { 38041, 10, -4 }, { 28306, 10, -4 }, { 76792, 10, -4 }, { 2691, 10, -4 }, { 19163, 10, -4 }, { 16621, 10, -4 }, { -21903, 10, -4 }, { -7937, 10, -4 }, { -39241, 10, -4 }, { 39772, 10, -4 }, { -45557, 10, -4 }, { -32464, 10, -4 }, { -43916, 10, -4 }, { 52789, 10, -4 }, { -48734, 10, -4 }, { -48605, 10, -4 }, { 54242, 10, -4 }, { -54737, 10, -4 }, { -54864, 10, -4 }, { 64254, 10, -4 }, { -57865, 10, -4 }, { 66978, 10, -4 }, { 77829, 10, -4 }, { -6068, 10, -4 }, { -32238, 10, -4 }, { -54271, 10, -4 }, { -46177, 10, -4 }, { 45658, 10, -4 }, { -57371, 10, -4 }, { 6397, 10, -3 }, { -62642, 10, -4 }, { 68371, 10, -4 }, { 87973, 10, -4 } }, y { { -374, 10, -4 }, { -3175, 10, -3 }, { 406, 10, -4 }, { 939, 10, -3 }, { 34304, 10, -4 }, { 12026, 10, -4 }, { 11439, 10, -4 }, { -9449, 10, -4 }, { -5203, 10, -4 }, { 17845, 10, -4 }, { -196, 10, -4 }, { 23043, 10, -4 }, { 22215, 10, -4 }, { 25874, 10, -4 }, { 9566, 10, -4 }, { -1829, 10, -4 }, { -3256, 10, -4 }, { 30706, 10, -4 }, { 22441, 10, -4 }, { -7868, 10, -4 }, { -874, 10, -3 }, { -10465, 10, -4 }, { -21617, 10, -4 }, { -22964, 10, -4 }, { -21239, 10, -4 }, { -16, 10, -3 }, { -28351, 10, -4 }, { -27178, 10, -4 }, { -18617, 10, -4 }, { 36554, 10, -4 }, { 41459, 10, -4 }, { 25533, 10, -4 }, { -6314, 10, -4 }, { -2824, 10, -3 }, { -25585, 10, -4 }, { 10642, 10, -4 }, { -38081, 10, -4 }, { -37876, 10, -4 }, { -22456, 10, -4 } }, z { { 28068, 10, -4 }, { -24225, 10, -4 }, { 71, 10, -4 }, { -596, 10, -4 }, { -3505, 10, -4 }, { -1303, 10, -4 }, { -1373, 10, -4 }, { 809, 10, -4 }, { -85, 10, -4 }, { -1695, 10, -4 }, { -25, 10, -4 }, { -2338, 10, -4 }, { -1916, 10, -4 }, { -2406, 10, -4 }, { -495, 10, -4 }, { -59, 10, -4 }, { 847, 10, -4 }, { -2677, 10, -4 }, { -1749, 10, -4 }, { 418, 10, -4 }, { 13336, 10, -4 }, { -10761, 10, -4 }, { 1782, 10, -4 }, { -99, 10, -2 }, { 14198, 10, -4 }, { -467, 10, -4 }, { 258, 10, -3 }, { 2215, 10, -4 }, { 125, 10, -3 }, { -3496, 10, -4 }, { -3758, 10, -4 }, { -1968, 10, -4 }, { -20531, 10, -4 }, { 253, 10, -3 }, { 23843, 10, -4 }, { -1547, 10, -4 }, { 3404, 10, -4 }, { 3274, 10, -4 }, { 1536, 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 "00446CCC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701606, 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 { 45963, 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 11887954363200421751", "10169797 241 18196953243072968726", "10258705 36 17469878249174060295", "10391435 84 18336535058660776816", "11135609 201 8935004793871981645", "11497681 19 18262803961566905270", "117089 54 18189905403662744515", "11963148 33 18338510817101658950", "12522641 126 18115875268964298292", "12559416 138 17983853664689878615", "12645989 146 18339645654270740559", "13167372 99 9943516415543096686", "13383668 362 18338780245412088002", "1361 87 17604152635584622051", "13690498 29 18041277686669287869", "13782708 43 18272366456515448906", "14168556 18 18410288151896362704", "14211702 104 18339649940969556638", "14429380 30 18408604790081052375", "14844126 61 18411704245347314193", "14931854 50 17676758838828063931", "14950920 106 17203327857848577937", "15183329 4 17240480295637820298", "15361156 5 18114472201373721197", "15510800 12 17968382363507510315", "17492 89 18336827597526242765", "17780758 139 17846785087911571985", "18393751 57 17120834992067948401", "18603816 31 17489294323038453439", "18927931 339 18333738992259584739", "19246450 95 18199208239160059099", "19841028 212 18126557058756368047", "20028762 73 18272367602961163006", "20771845 35 17772448318070796025", "208703 8 18338228388409813903", "21130935 74 18341891832763019698", "21814621 53 15194747630729948374", "2260408 40 16845027710234861452", "22864921 47 18042106701599835578", "23522609 53 18124912098439135320", "23559900 14 18408595964066366009", "249057 3 18188490169173538813", "25025965 108 18269817779340599886", "2748736 6 9367344799884411830", "328310 18 12396297041732422271", "3383291 50 18186522133074053306", "3711267 37 12966542302618998418", "397830 11 17774142600926954792", "4015057 19 17531825635280839528", "4046055 25 17968942973094476740", "4073 2 18261679156095858224", "4169191 19 11023822839109244240", "439807 62 18334018311051891045", "4616759 239 17986378997990298760", "474113 269 18129086983667134151", "484985 159 18343014489969112311", "4938544 92 17345765088212320857", "50009960 94 17680409080352757530", "5104073 3 18272936015880830960", "5718773 13 18410290341311591315", "5937810 71 9583222999288349746", "636775 8 18269002995292502886", "6431902 208 18335140890675227059", "6636798 310 17274819212252366551", "999808 66 18187374224399007923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57273, 10, -2 }, { 2115, 10, -2 }, { 4, 10, 0 }, { 138, 10, -2 }, { 2741, 10, -2 }, { 52, 10, -2 }, { 46, 10, -2 }, { -2062, 10, -2 }, { 59, 10, -2 }, { -333, 10, -2 }, { -119, 10, -2 }, { -372, 10, -2 }, { -98, 10, -2 }, { -162, 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 { 1264032, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3126, 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, 30, 21, 35, 18, 26, 14, 36, 15, 6, 28, 20, 12, 33, 24, 37, 23, 27, 13, 34, 22, 31, 25, 16, 11, 19, 5, 29, 7, 17, 9, 8, 4, 10, 2, 32, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.18", "10 0.12", "11 0.24", "12 0.56", "13 0.09", "14 -0.11", "15 0.09", "16 0.46", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.05", "21 0.18", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 0.16", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.16", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "5 -0.57", "6 0.56", "7 -0.71", "8 -0.57", "9 -0.62" } }, { 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 { 3, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 9 acceptor", "3 7 8 16 cation", "5 3 6 10 11 12 rings", "5 4 13 15 18 19 rings", "5 6 7 8 11 16 rings", "6 17 21 22 24 25 27 rings", "6 9 20 23 26 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }