PC-Compounds ::= { { id { id cid 16745545 }, 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 }, element { br, o, o, o, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 30, 30, 30, 31, 31, 31 }, aid2 { 16, 10, 20, 18, 19, 11, 13, 20, 28, 30, 29, 31, 29, 11, 13, 15, 12, 14, 18, 16, 16, 17, 32, 33, 34, 19, 35, 36, 22, 21, 23, 37, 38, 24, 25, 29, 39, 40, 26, 41, 27, 42, 28, 43, 28, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 13, below 15, parity any, type tetrahedral } }, 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 }, conformers { { x { { -4815, 10, -4 }, { 32532, 10, -4 }, { -24273, 10, -4 }, { 16056, 10, -4 }, { 22899, 10, -4 }, { 28775, 10, -4 }, { -83684, 10, -4 }, { 75222, 10, -4 }, { 78937, 10, -4 }, { 18708, 10, -4 }, { 1113, 10, -3 }, { -2798, 10, -4 }, { 14693, 10, -4 }, { -7804, 10, -4 }, { 16629, 10, -4 }, { 305, 10, -4 }, { -21932, 10, -4 }, { -11069, 10, -4 }, { -29437, 10, -4 }, { 3632, 10, -3 }, { 51272, 10, -4 }, { -43648, 10, -4 }, { 56452, 10, -4 }, { -52404, 10, -4 }, { -48436, 10, -4 }, { -6584, 10, -3 }, { -61873, 10, -4 }, { -70576, 10, -4 }, { 7146, 10, -3 }, { -9203, 10, -3 }, { 89228, 10, -4 }, { 19994, 10, -4 }, { 6116, 10, -4 }, { 22481, 10, -4 }, { -26242, 10, -4 }, { -8529, 10, -4 }, { 5358, 10, -3 }, { 56212, 10, -4 }, { 51711, 10, -4 }, { 53884, 10, -4 }, { -48988, 10, -4 }, { -4193, 10, -3 }, { -72053, 10, -4 }, { -65498, 10, -4 }, { -88858, 10, -4 }, { -92725, 10, -4 }, { -102109, 10, -4 }, { 9259, 10, -3 }, { 94874, 10, -4 }, { 90874, 10, -4 } }, y { { 25249, 10, -4 }, { 13395, 10, -4 }, { -6938, 10, -4 }, { -184, 10, -3 }, { 23172, 10, -4 }, { -5707, 10, -4 }, { -11993, 10, -4 }, { -24845, 10, -4 }, { -6502, 10, -4 }, { 16475, 10, -4 }, { 512, 10, -3 }, { 3117, 10, -4 }, { 19092, 10, -4 }, { 9506, 10, -4 }, { 2923, 10, -3 }, { 16974, 10, -4 }, { 7099, 10, -4 }, { -4576, 10, -4 }, { -76, 10, -3 }, { 1889, 10, -4 }, { 14, 10, -4 }, { -3696, 10, -4 }, { -12187, 10, -4 }, { -6189, 10, -4 }, { -401, 10, -3 }, { -8971, 10, -4 }, { -6794, 10, -4 }, { -9274, 10, -4 }, { -13831, 10, -4 }, { -14434, 10, -4 }, { -27785, 10, -4 }, { 27861, 10, -4 }, { 32297, 10, -4 }, { 37522, 10, -4 }, { 11923, 10, -4 }, { -9718, 10, -4 }, { -996, 10, -4 }, { 9043, 10, -4 }, { -21251, 10, -4 }, { -11269, 10, -4 }, { -5935, 10, -4 }, { -234, 10, -3 }, { -10787, 10, -4 }, { -7063, 10, -4 }, { -23367, 10, -4 }, { -5619, 10, -4 }, { -16422, 10, -4 }, { -29779, 10, -4 }, { -19503, 10, -4 }, { -36744, 10, -4 } }, z { { 26457, 10, -4 }, { -8296, 10, -4 }, { -13609, 10, -4 }, { -23273, 10, -4 }, { 14728, 10, -4 }, { 4078, 10, -4 }, { 7885, 10, -4 }, { 10376, 10, -4 }, { -3111, 10, -4 }, { -7917, 10, -4 }, { -14425, 10, -4 }, { -9683, 10, -4 }, { 6502, 10, -4 }, { 2507, 10, -4 }, { -1607, 10, -3 }, { 10354, 10, -4 }, { 5766, 10, -4 }, { -16915, 10, -4 }, { -2219, 10, -4 }, { -1838, 10, -4 }, { -3275, 10, -4 }, { 429, 10, -4 }, { 4308, 10, -4 }, { -10177, 10, -4 }, { 13556, 10, -4 }, { -7675, 10, -4 }, { 16056, 10, -4 }, { 5441, 10, -4 }, { 3214, 10, -4 }, { -3429, 10, -4 }, { 10254, 10, -4 }, { -26414, 10, -4 }, { -1631, 10, -3 }, { -11922, 10, -4 }, { 14452, 10, -4 }, { -26079, 10, -4 }, { -13942, 10, -4 }, { 502, 10, -4 }, { 367, 10, -4 }, { 14927, 10, -4 }, { -20497, 10, -4 }, { 22099, 10, -4 }, { -1638, 10, -3 }, { 26296, 10, -4 }, { -8916, 10, -4 }, { -9892, 10, -4 }, { 359, 10, -4 }, { 34, 10, -4 }, { 1464, 10, -3 }, { 16299, 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 "00FF844900000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 919642, 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 { 50775, 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 13901906708910328566", "106641 1 17203608203164480234", "10674148 151 16732980916374770100", "11115154 58 16950282880141048509", "11456790 92 18131081450419827259", "12035758 1 16415478242304386776", "12539745 222 18337953385368329244", "12592606 108 18335138713395956763", "12741549 16 18342174462880892929", "12838862 33 16415480420902240833", "13140716 1 17202760543728679636", "13150687 139 11314308305177878408", "13540713 5 16986294239191798844", "13673619 4 17749388161172968468", "13685833 64 18040716965782326166", "14068700 675 18412826867772207848", "14705955 166 15985107358010886130", "14767858 380 12829205572692288462", "14931854 50 13912319062830034258", "15064981 194 10810216304139180166", "15183329 4 16225763004136670217", "15198563 99 15285350678740713855", "15347590 135 17274818009788390914", "15419008 145 17988929934181964249", "15706992 2 12319453329170909842", "15961568 22 9799701397925667915", "16728300 4 18198054777398908254", "17492 54 11818995175755147604", "18393751 57 14836115555664921964", "19301679 30 18059019359229613798", "20105231 36 15213025955955488761", "2026 5 18040712532944489579", "20771845 65 18410291424382386848", "21267235 1 18408041797578631558", "21307412 95 16009044864593029458", "21344244 181 16950286217546272250", "21365058 113 17385445440055381148", "21792934 111 17561079203089298593", "22224240 67 14620791596089912164", "23559900 14 17677618729740113405", "23576562 1 12252771251660302803", "24771293 8 15913322524423945185", "2838139 119 11023818453715728066", "3004659 81 14707205565634806199", "3383291 50 18343585131286924406", "3411729 13 16557617736845192000", "34797466 226 17386007351444146749", "4112364 45 12103553225750924091", "4403749 210 11815596619388880084", "45377200 153 17096095830941358075", "484989 97 12830077515657675825", "5104073 3 17345474976029880155", "54039377 194 18261674780110265694", "57527293 21 16414897743911321612", "57527452 28 18113620062835345138", "58260988 647 17821731615845165928", "59682541 35 14405183989197687111", "59755656 215 16081364172647735459", "6058803 2 17055816402513357069", "9689198 14 12175617387284242698", "9896288 288 17701263512757678712", "9953998 17 14908174261914834919", "9962374 69 18341606070628323359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59695, 10, -2 }, { 2374, 10, -2 }, { 251, 10, -2 }, { 185, 10, -2 }, { 26, 10, -2 }, { 11, 10, -1 }, { -5, 10, -2 }, { -2622, 10, -2 }, { -802, 10, -2 }, { -384, 10, -2 }, { -102, 10, -2 }, { -3, 10, -2 }, { 71, 10, -2 }, { -221, 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 { 1274701, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3367, 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 { 8, 28, 34, 67, 51, 59, 23, 16, 72, 40, 41, 14, 45, 43, 44, 32, 71, 65, 37, 57, 3, 9, 33, 48, 25, 69, 66, 68, 1, 54, 20, 63, 46, 55, 27, 17, 60, 38, 70, 52, 42, 22, 35, 39, 2, 10, 64, 61, 21, 31, 36, 11, 62, 58, 29, 47, 53, 30, 50, 6, 49, 26, 5, 13, 4, 56, 7, 24, 15, 18, 12, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "10 0.4", "11 0.49", "12 0.01", "13 0.49", "16 0.12", "17 -0.15", "18 -0.07", "19 0.05", "2 -0.43", "20 0.66", "21 0.06", "22 0.03", "23 0.06", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.66", "3 -0.15", "30 0.28", "31 0.28", "35 0.15", "36 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.43", "9 -0.57" } }, { 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 { 84, 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 { "10", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "6 10 11 12 13 14 16 rings", "6 22 24 25 26 27 28 rings", "6 3 12 14 17 18 19 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }