PC-Compounds ::= { { id { id cid 40625943 }, 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 }, element { s, o, o, o, o, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 10, 13, 15, 24, 11, 25, 23, 23, 10, 14, 9, 10, 12, 9, 11, 16, 27, 15, 23, 28, 29, 14, 19, 20, 17, 18, 30, 18, 31, 32, 21, 33, 22, 34, 22, 35, 36, 26, 37, 38, 42, 43, 44, 39, 40, 41 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 10, lbottom 12, right 9, rtop 27, rbottom 8, 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 }, conformers { { x { { -25667, 10, -4 }, { 48624, 10, -4 }, { 21797, 10, -4 }, { -497, 10, -3 }, { 16396, 10, -4 }, { -29697, 10, -4 }, { -6572, 10, -4 }, { 16642, 10, -4 }, { 2279, 10, -4 }, { -20403, 10, -4 }, { 25893, 10, -4 }, { -674, 10, -4 }, { -41926, 10, -4 }, { -42098, 10, -4 }, { 39476, 10, -4 }, { 20973, 10, -4 }, { 43808, 10, -4 }, { 34557, 10, -4 }, { -53681, 10, -4 }, { -54487, 10, -4 }, { -65807, 10, -4 }, { -66228, 10, -4 }, { 4035, 10, -4 }, { 56522, 10, -4 }, { 21147, 10, -4 }, { 60059, 10, -4 }, { -1027, 10, -4 }, { -8308, 10, -4 }, { 739, 10, -3 }, { 13894, 10, -4 }, { 54364, 10, -4 }, { 37932, 10, -4 }, { -53428, 10, -4 }, { -54931, 10, -4 }, { -75023, 10, -4 }, { -75753, 10, -4 }, { 6566, 10, -3 }, { 51067, 10, -4 }, { 5099, 10, -3 }, { 65502, 10, -4 }, { 66229, 10, -4 }, { 17383, 10, -4 }, { 31106, 10, -4 }, { 14322, 10, -4 } }, y { { 4316, 10, -4 }, { -2699, 10, -4 }, { -5532, 10, -4 }, { -24474, 10, -4 }, { -1916, 10, -3 }, { 737, 10, -4 }, { 4181, 10, -4 }, { 13068, 10, -4 }, { 11857, 10, -4 }, { 2916, 10, -4 }, { 4364, 10, -4 }, { -3164, 10, -4 }, { 181, 10, -3 }, { 79, 10, -4 }, { 5731, 10, -4 }, { 2314, 10, -3 }, { 158, 10, -2 }, { 24504, 10, -4 }, { 1407, 10, -4 }, { -2134, 10, -4 }, { -797, 10, -4 }, { -2548, 10, -4 }, { -16981, 10, -4 }, { -10499, 10, -4 }, { -2309, 10, -4 }, { -23612, 10, -4 }, { 177, 10, -2 }, { -4466, 10, -4 }, { 2382, 10, -4 }, { 30014, 10, -4 }, { 17038, 10, -4 }, { 32356, 10, -4 }, { 2764, 10, -4 }, { -3514, 10, -4 }, { -1146, 10, -4 }, { -4252, 10, -4 }, { -4963, 10, -4 }, { -12556, 10, -4 }, { -29167, 10, -4 }, { -21839, 10, -4 }, { -29811, 10, -4 }, { -11061, 10, -4 }, { 114, 10, -4 }, { 6059, 10, -4 } }, z { { -14067, 10, -4 }, { -8261, 10, -4 }, { -14028, 10, -4 }, { 7743, 10, -4 }, { 13941, 10, -4 }, { 11156, 10, -4 }, { 4757, 10, -4 }, { 195, 10, -4 }, { -2651, 10, -4 }, { 2147, 10, -4 }, { -5568, 10, -4 }, { 16948, 10, -4 }, { -89, 10, -2 }, { 4972, 10, -4 }, { -2708, 10, -4 }, { 882, 10, -3 }, { 5919, 10, -4 }, { 11682, 10, -4 }, { -1657, 10, -3 }, { 11371, 10, -4 }, { -9991, 10, -4 }, { 3797, 10, -4 }, { 12484, 10, -4 }, { 697, 10, -4 }, { -27895, 10, -4 }, { -5989, 10, -4 }, { -11196, 10, -4 }, { 24721, 10, -4 }, { 21844, 10, -4 }, { 1339, 10, -3 }, { 818, 10, -3 }, { 18383, 10, -4 }, { -27338, 10, -4 }, { 22138, 10, -4 }, { -15742, 10, -4 }, { 874, 10, -3 }, { 3114, 10, -4 }, { 9992, 10, -4 }, { -8602, 10, -4 }, { -15323, 10, -4 }, { 573, 10, -4 }, { -33261, 10, -4 }, { -31738, 10, -4 }, { -29669, 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 "026BE71700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 888086, 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 { 45804, 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 { "10670039 82 17022898995641021476", "10693767 8 18341603777116209286", "11488393 25 18115870685632897587", "11578080 2 17971202671284239356", "12107183 9 16339798724279293475", "12107698 1 18202846534813755088", "12166972 35 17385730196376458517", "12236239 1 17775286084419636585", "12403259 415 18040712588794218941", "12516196 113 10592045765205571123", "12616971 3 17418372510630284861", "12788726 201 13326313462997435859", "13533116 47 18202282511677289576", "1361 2 18059577941143799150", "13782708 43 18335424594940385491", "14294032 229 16734661958866024581", "15183329 4 17275108349128862925", "15849732 13 16805321119898721180", "17349148 13 17632305570631146458", "18681886 176 16732988660258749572", "19784866 140 18411979135595652473", "20028762 73 17346598556580771134", "20511986 3 16486966285245770365", "20832881 197 18341335509300557992", "21033648 29 18114166562589171884", "21033650 10 15337187253543326001", "21521239 73 18341606036184221039", "21781051 124 17241628233032336987", "22149856 69 17822870731988812801", "22393880 68 18334284367059332823", "23536379 177 17489872656921162881", "23559900 14 17894918463800880556", "23569914 152 17330524585746041215", "23569943 247 18266459810989526099", "3004659 81 16702028603507332972", "34797466 226 17313392261597137372", "3729539 64 18261675848834494522", "4340502 62 18410009983558887363", "465052 167 18202286892601713406", "5104073 3 16916785253436124363", "58260988 393 14117525298862754250", "59755656 215 17821726109233005283", "6669772 16 18338789117933143626", "9981440 41 16333822186919271049" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51046, 10, -2 }, { 1494, 10, -2 }, { 202, 10, -2 }, { 177, 10, -2 }, { 1154, 10, -2 }, { 9, 10, -2 }, { 58, 10, -2 }, { -329, 10, -2 }, { 219, 10, -2 }, { -401, 10, -2 }, { -66, 10, -2 }, { 45, 10, -2 }, { -53, 10, -2 }, { 62, 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 { 1089079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2854, 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, 60, 56, 61, 22, 40, 45, 63, 6, 34, 23, 16, 36, 39, 51, 28, 55, 31, 44, 20, 50, 25, 30, 24, 46, 64, 4, 18, 12, 26, 41, 65, 57, 37, 62, 58, 17, 33, 32, 66, 7, 53, 49, 19, 54, 8, 13, 27, 21, 59, 42, 3, 52, 48, 43, 14, 9, 5, 29, 47, 15, 10, 38, 11, 2, 35 } } } } }, 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 -0.08", "10 0.33", "11 0.08", "12 0.03", "13 0.04", "14 0.23", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.91", "24 0.28", "25 0.28", "27 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.9", "5 -0.9", "6 -0.57", "7 -0.09", "8 0.03", "9 -0.18" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 23 anion", "5 1 6 10 13 14 rings", "6 13 14 19 20 21 22 rings", "6 8 11 15 16 17 18 rings" } } }, count { heavy-atom 26, 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 } } }