64312326 -OEChem-03282410183D 40 42 0 1 0 0 0 0 0999 V2000 2.7205 2.8175 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -2.2106 0.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -0.0742 0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 2.0478 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 1.9471 0.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4228 1.3596 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 0.5286 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -0.4291 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -1.0420 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 0.1789 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 -1.7105 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -0.6350 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 -1.1022 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -2.0441 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -0.1682 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 -0.7187 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 0.2147 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 0.1311 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -0.3356 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 0.7104 -2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 0.5344 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 3.0965 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 1.5674 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 2.2910 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 1.8192 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 1.4768 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 0.9155 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -2.4798 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 3.7225 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 -1.3598 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 -3.0428 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 -0.1090 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -1.0783 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 -0.4067 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 0.0668 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 1.7376 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 0.7159 -3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 1.5900 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 -0.0805 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3829 0.4078 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 64312326 > 0.6 > 3 26 20 29 6 11 15 1 16 17 30 28 21 7 22 5 24 12 19 27 18 31 23 8 2 25 13 9 32 4 14 10 > 28 1 -0.68 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 0.14 21 0.14 27 0.15 28 0.15 29 0.4 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 5 0.42 6 0.3 7 -0.14 8 0.12 9 0.54 > 2.8 > 6 1 1 acceptor 1 1 donor 1 2 acceptor 6 12 15 16 17 18 19 rings 6 3 4 5 6 7 8 rings 6 7 8 10 11 13 14 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03D5540600000003 > 71.8252 > 30.47 > 10062212 137 16988846077284079831 10165383 225 17894920585688680951 10366900 7 17894346671005305115 10498660 4 17168414966120965445 10906281 52 18270700722406392962 11471102 20 18342181072402031450 11595378 159 14635142392133602429 12236239 1 17203891851363071971 12403259 415 18113617889670862589 12553582 1 18201727198075818326 12623949 98 17836401454375942651 12730499 353 18260833683341749947 13134695 92 18131630084661980088 13782708 43 18187094978837820187 14251757 17 18261111837706983600 15806764 133 18040442087611911173 15848700 24 18202003188479083394 15848702 151 18060145293031860527 15961568 22 16951695894031825132 17349148 13 16558751208826193431 17357779 13 18411417267894972436 17818456 19 16627456262930138688 1813 80 17702680838811535366 18186145 218 18335414677586202571 18335252 114 18059286545246165497 192875 21 17775570835744095089 200 152 17775566420533532130 20511986 3 16773780494494184864 20612939 158 18343025505658561680 20626108 58 15769475625790908645 20645477 70 18342458157769262662 20832881 197 18341052904451808938 21033648 29 18186511112282487685 21641784 216 18192737599876937228 21792961 116 18042140786539293734 221357 26 18341045229762332941 22224240 67 8357960140416487430 22289505 5 18340204098781765308 23175994 123 18337684017861760342 23402539 116 17987802899860351130 23493267 7 16732983111181881113 23503958 25 17531241751740733229 23557571 272 17677339432121547361 23559900 14 18411703218738886208 25 1 18411134761888480538 341906 21 16226034583904207701 3524813 1 18186516588048882845 4072396 5 18340194246849351658 46194498 28 18334016115864966420 495365 180 18059565962326341216 5161694 15 18260827098555076068 5281201 14 18334858316007313477 573450 72 15913329078770586587 59682541 52 18129645427861777469 633830 44 18410005542472921981 67856867 119 16127794387887630288 7399639 24 17332242507580476642 7471813 234 17489586740863872512 7495541 125 18187091671364328754 9971528 1 17989203729471838154 9981440 41 16838225284590448617 > 415.45 10.5 2.13 1.44 5.96 0.71 0.43 -0.22 2.98 -2.99 -0.17 1.6 0.09 1.07 > 901.062 > 226.4 > 2 5 10 $$$$