156960880 -OEChem-12282204153D 53 56 0 1 0 0 0 0 0999 V2000 -8.8209 -0.6938 -0.3617 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 -0.6604 -0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 1.1598 -1.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 1.8587 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 -0.5113 -0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 1.6876 -1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9742 -3.2427 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 -3.1419 -0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -1.3271 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 2.1670 0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9161 -0.4694 0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3526 -0.4549 0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5028 0.3479 -1.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7042 -2.0895 -0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 1.0754 1.0825 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2560 -0.3950 0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9124 1.6121 0.0483 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9622 -1.1992 0.6870 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7023 0.6756 -0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2356 -2.6147 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 0.9172 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -0.2201 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 1.8085 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 0.4251 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -0.4661 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 1.5624 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 0.1649 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 1.1076 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 0.7062 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 -0.4941 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 -0.9529 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 1.5163 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -0.8913 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 -0.0845 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 1.1166 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 1.1588 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8897 -0.7744 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 2.6320 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -1.2166 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 0.6968 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6836 1.4832 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3576 -1.4185 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 2.2496 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -0.9563 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 2.6957 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 -4.1743 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -1.3578 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 2.2656 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -1.7112 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 2.4552 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0414 -1.8345 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8841 1.7469 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0475 -0.5488 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 20 2 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 28 2 0 0 0 0 11 34 1 0 0 0 0 12 53 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 49 1 0 0 0 0 32 35 2 0 0 0 0 32 50 1 0 0 0 0 33 34 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 35 52 1 0 0 0 0 M END > 156960880 > 1 > 3 15 55 48 28 12 36 20 32 24 23 35 26 19 11 27 39 43 8 37 25 34 10 40 51 22 52 31 30 9 2 41 33 13 53 47 49 29 42 16 45 21 14 17 5 46 54 18 1 44 6 50 38 7 4 > 48 1 1.67 10 -0.57 11 -0.27 12 -0.68 13 -0.65 14 -0.65 15 0.28 16 0.28 17 0.28 18 0.34 19 0.56 2 -0.56 20 0.66 21 0.08 22 -0.15 23 -0.15 24 0.03 25 -0.15 26 -0.15 27 -0.01 28 0.47 29 0.09 3 -0.36 30 0.08 31 -0.07 32 -0.15 33 -0.15 34 0.08 35 -0.15 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.5 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.5 6 -0.68 7 -0.65 8 -0.57 9 -0.16 > 7.2 > 21 1 10 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 20 anion 4 1 12 13 14 anion 6 2 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 29 30 32 33 34 35 rings 6 9 27 28 29 30 31 rings > 35 > 3 > 2 > 0 > 0 > 0 > 1 > -1 > 095B087000000003 > 109.6044 > 106.817 > 10 15 17275386525370093736 10299344 5 18342459244179788746 10391435 84 18041281058118271963 10533779 47 18114477682215708619 10580692 12 18409730647423292044 10674148 151 13551467090446821117 10677351 14 17967819353545586612 11181472 205 18040444277934995588 11524674 6 16588030134253716321 12082328 90 18334289843670299277 12089408 11 18273497871561148147 12236239 1 18409735049316422913 12373685 5 17775280582276686255 12522641 24 18202560688282511114 12539747 91 16950558891982168621 12728208 25 18408042914112166027 13560911 43 17346601884732032737 13617811 41 15357697475060470998 13685833 64 17530685416084296764 13782708 43 15936706950529240113 13914758 101 17749106678302960421 14150022 121 15913060785665882113 14216079 64 18113617867705610614 15131766 46 16881902250496884005 15198563 99 15647328598423057847 15247644 1 16153425056229751563 15301273 46 17095241419404685463 15328684 2 17916310450119090218 15347591 1 11958638620403211717 15392192 104 17275387620839878126 15461852 350 17346596396486234861 15510794 2 17530961371954094546 1577012 14 18202001032015097934 15840311 113 18272934951461995100 1754908 1 15554447397181081775 17686467 74 17561078164229322409 19301679 30 18261389997670743668 19315958 150 18408885174726647138 19841028 212 18260261932757999522 20165401 70 18339360765074799270 21033648 29 14261337069300648276 21130935 74 18341618074930092146 212700 22 18186800314206395467 21362267 313 17774168894832902099 21792934 111 18260823817369510164 22224240 67 15554732183387426989 23569917 315 18410582795111778495 23569943 247 17824822235615062610 24771293 8 17203621384947106905 249057 25 18338251426704099405 249057 3 17168145676441025035 3383291 50 17530692021300959011 3663271 9 18272373053574783320 3711267 37 10809338928230782735 4073 2 18263086660250728954 4112364 45 14764058012665988160 4197921 191 18342183262909653784 437795 160 17632289138424440887 474113 269 18335137571034343733 4874694 18 18408881867475735834 504579 68 9223235139521006904 5080951 261 16414897700993103365 6081469 158 18113616781717195029 6126387 218 18261107457821750733 6201320 215 18128820751698564489 6441014 3 17185314241314761546 6691757 9 17775293802798088631 9663363 56 16805318916739169684 9831232 110 16081094774649809946 9937071 3 18114186350347179555 9962374 69 18188488093980823324 > 647.83 31.6 2.36 1.23 22.51 1.36 0.03 10.05 4.89 -4.58 0.09 0.09 -0.33 -1.67 > 1408.037 > 351.9 > 2 5 10 $$$$