13714115 -OEChem-04262409573D 54 57 0 0 0 0 0 0 0999 V2000 -10.2069 1.7591 -0.2946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 -2.0918 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 2.8261 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8291 0.4719 0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 -0.8697 -0.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 -0.9343 -0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 0.3547 -0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -2.0468 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 -0.0268 0.6164 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 -3.2233 0.2543 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 -2.1383 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 0.3705 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -1.9774 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 0.2283 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -0.8556 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -1.0890 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 0.3759 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 -0.8064 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -1.9895 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 1.5803 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -0.7721 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9683 0.3966 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 1.6228 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4694 0.4455 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4875 1.4523 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7525 -0.2404 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7995 1.8742 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0645 0.1815 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5881 1.2389 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7364 3.2946 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4189 0.5881 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -2.4766 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -2.9147 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 0.6141 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 1.2130 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -1.6873 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 -2.9317 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 0.1033 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 1.1413 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 0.5221 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 2.5125 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 -1.6768 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 -3.2529 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -4.0507 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 1.9557 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -1.0416 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1943 2.6993 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6659 -0.3173 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4255 2.5958 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2381 4.2598 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 3.4330 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -0.2685 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 1.5199 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5057 0.6016 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 40 1 0 0 0 0 10 19 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 13714115 > 1 > 2 9 17 7 13 11 20 8 22 21 3 18 25 12 26 6 10 23 24 1 16 14 5 19 4 15 > 39 1 -0.18 10 -0.9 11 0.37 12 0.37 13 0.3 14 0.3 15 0.72 16 0.69 17 0.31 19 0.41 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.36 30 0.28 31 0.28 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 -0.66 7 -0.62 8 -0.62 9 -0.55 > 7.2 > 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 donor 4 5 7 8 15 cation 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 5 6 11 12 13 14 rings 6 7 8 15 17 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00D142C300000002 > 129.1887 > 50.782 > 10 15 18040154003186602545 10280341 67 17915170442184384664 10411042 1 17977102354769974186 10554248 39 18272646805789053911 10625338 86 17458338620893362069 10835480 77 18335702771408209771 11315181 36 18201720636209321777 11386260 185 14692561152562551202 11991303 11 15625931076303733941 125118 31 18409169926183545672 12539765 74 18202010902035048319 12838862 33 18342725317424855624 13248334 5 18124881153506021799 13553643 46 18113896040423073517 13944108 23 18264496251654574380 14251757 52 18410292497543033513 14251764 18 18343580733803954319 14344974 52 17274812593791717737 14347424 109 18335136449578777482 14849402 71 18413110589417955017 15183329 4 17846500318726645641 15276724 80 18336823105111628029 15461852 350 17704351105002437255 1577012 14 18343860009836868695 15840311 113 18335143059854965711 16120349 18 18409727365741249661 16989713 51 16844432999726839679 1818759 1 10809343317280917121 19301679 30 12252445723161215522 19315958 150 18335144176467542259 195137 175 18131354103291027185 20157964 124 18410294683655461362 20812841 46 18187641372219381090 21150785 3 14764628620714272289 21298829 104 18410014372551695173 21792934 111 18340197519287403072 23524908 199 17703236127070886598 23576562 1 16629665384244926009 24771293 8 18272376335346983029 255183 451 17914344468465268342 306946 40 16486960827038358562 3178227 256 15357699690909998586 33532 11 9583519811128400773 3633792 109 18272938189070705722 3711267 37 18060147547916546137 395649 100 18335698383102380303 397830 11 17313965133167313209 4073 2 18187651353043239259 4169191 19 18412827963421072701 444735 82 18260271849483973724 44555599 121 18342744005075720801 45377200 153 12391210740098755533 5470011 282 12031783669504879001 6009941 240 17967537891533087595 6328613 192 18413672418183698441 67123 10 18411136940623679703 99344 41 18412543219330996455 9962374 69 9367338211446537412 999808 66 10879700019446456141 > 592.34 31.3 2.83 0.9 35.55 0.16 -0.04 22.32 -1.75 -3.61 0.53 -0.12 0.36 -2.02 > 1271.694 > 327.9 > 2 5 10 $$$$