16745402 -OEChem-04242408233D 42 44 0 1 0 0 0 0 0999 V2000 -0.8632 -1.9364 -0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 1.0387 -1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -3.1171 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 -0.5773 -2.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -4.1435 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2101 1.4021 0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 2.6601 0.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -0.6675 -0.0695 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7535 0.1748 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -1.0350 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -2.3666 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 0.5014 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -0.0893 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -0.0681 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -2.9531 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 1.6593 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -0.3538 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 0.4178 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 0.3625 1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 1.9619 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 -0.0512 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.3341 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 1.2789 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 1.1069 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 1.7647 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 1.6956 -2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 1.1154 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -0.3521 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 2.3434 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -1.2584 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 0.0828 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -0.0073 2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 2.8667 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 -0.7256 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -4.0514 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 1.7070 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.6067 2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 2.5856 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 2.0055 -2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 1.0351 -3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7559 0.7037 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 2.8462 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 13 2 0 0 0 0 5 15 2 0 0 0 0 6 24 1 0 0 0 0 6 41 1 0 0 0 0 7 25 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 22 25 2 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 16745402 > 0.8 > 1 14 3 4 11 10 12 2 6 13 9 5 7 8 > 37 1 -0.43 10 -0.17 11 0.09 12 -0.14 13 0.66 14 0.03 15 0.71 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.28 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 4 -0.57 41 0.45 42 0.45 5 -0.57 6 -0.53 7 -0.53 8 0.48 9 0.14 > 5.4 > 8 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 8 10 11 15 rings 6 12 16 17 20 21 24 rings 6 14 18 19 22 23 25 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 00FF83BA00000001 > 70.1028 > 40.597 > 10165383 225 18409456877755118948 10493431 412 18338234976530391152 11370993 70 18409450275931260883 11961588 58 15913034452551437200 12173636 292 18340484594685027020 12422481 6 17894620431682928668 12788726 201 17614859829775912102 13004483 165 7925637674380593336 13140716 1 17471012952539071426 13965767 371 18187916305544109616 14142880 1 18191296289939150230 14787075 74 18059009605089488867 15338160 23 17905886238760270800 15342168 16 18409444808443290900 15849732 13 17130419078713276870 1601671 61 17968111814500273924 16945 1 18267580389304774570 17492 54 16630807724780266689 17980427 23 17822577213385752829 1813 80 11241968153034733480 18785283 64 18336823070783544402 204376 136 18413671322497572211 20602899 9 14045469989377915684 20775438 99 9942366278271704800 21033648 29 18341334469549480248 21756936 100 18200021984453180952 22149856 69 18119842191411555369 229495 10 18196352741904259781 23227448 37 18127691754038509112 23419403 2 17752755832102856950 23558518 356 17341218809004371209 23559900 14 18043264456788001099 2637199 183 16272210786146382569 2838139 119 16988847189607198968 350125 39 18337111159972876442 4340502 62 18342177760755522979 469060 322 18190444125725754333 495365 180 18339075969712997651 5104073 3 18262530169822366625 56616090 284 10880003470911009436 57527585 21 16836820134917438360 59755656 520 18411131472544873046 633830 44 17774453676322689257 6442390 28 18411704304796224510 7808743 9 18194965369132134656 7970288 3 8718835288070041592 9999458 23 18270686342086083958 > 493.98 9.49 3.22 1.75 4.58 3.42 -1.05 -8.58 3.82 -1.7 -0.23 -0.31 -0.84 0.52 > 1088.59 > 266.1 > 2 5 10 $$$$