5319731 -OEChem-04262407053D 36 38 0 0 0 0 0 0 0999 V2000 -0.2597 -0.9615 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 1.3843 -0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 2.6103 -0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 2.6130 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -3.3444 0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -0.5315 -2.3027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -0.0810 2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 -0.4831 0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 0.2694 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -0.9194 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 0.2320 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 0.0449 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 1.5384 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 1.4444 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 0.2513 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -2.1362 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 -0.9669 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 -2.1584 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 0.0702 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -0.1576 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 -0.3349 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -0.1070 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -0.3096 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 2.0331 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -3.0657 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 -0.9835 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.2270 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -0.1791 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 2.4116 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 3.0204 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 2.1589 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 1.4562 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3205 -3.1743 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.6352 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 0.1414 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 -0.8027 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 21 1 0 0 0 0 6 34 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 23 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 M END > 5319731 > 0.6 > 1 2 > 33 1 -0.16 10 0.08 11 0.05 12 0.03 13 0.47 14 0.09 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 33 0.45 34 0.45 35 0.45 36 0.45 4 -0.57 5 -0.53 6 -0.53 7 -0.53 8 -0.53 9 0.09 > 2 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 6 1 9 10 11 13 14 rings 6 12 19 20 21 22 23 rings 6 9 10 15 16 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 218 > 00512C3300000001 > 83.7921 > 55.871 > 10062212 137 18113900476843733803 10319926 262 18270098155616865154 10369192 42 17628622353235539056 10411042 1 18193839482337111787 11045977 3 18060410318072993664 11370993 144 17060350595181966955 11545043 162 18131353028879582554 11552529 35 14547872079229838639 11796584 16 18342179908846397534 12236239 1 17603867784900376190 12390115 104 17983867683610701721 12403259 415 17775286084139938234 12553582 1 18334860536784824083 12616971 3 17240203214190691038 12633257 1 18408325475673475181 12788726 201 18041563516278853184 13140716 1 18338516447602641793 13540713 5 18192164896004988525 13544592 145 17988650644588979286 13583140 156 15410316871296521879 13675066 3 17846497062434501099 13760787 5 16805322197365923526 14386348 63 17989489610937418286 14573314 32 17704075066441537832 15042514 8 18408608067752762611 15196674 1 18337673117271881221 15537594 2 17967535640342353435 15788980 27 16732698337638625397 16752209 62 18333448759280509986 17349148 13 17313380111192315290 17804303 29 18411980282320284873 17844677 252 18341336685783700952 18681886 176 18334297608991872838 200 152 16298100965318758708 20600515 1 18341041960844126712 20691752 17 17240757449492497092 21033648 29 17417800751503520522 21065201 7 18341613694242577158 21267235 1 18335707182529832091 2297311 6 18412552019723903454 23175994 123 17346604088329394441 23366157 5 17752768201545859485 23402539 116 18409443682998212422 23557571 272 18273217495088477118 23559900 14 18271250417800822646 25147074 1 18189066441972561197 2838139 119 15194455109919987169 3004659 81 18040712610332281182 312423 11 18043259131107474085 335352 9 18409164442401462943 474 4 16806463585632016916 5104073 3 18411135882896336809 573450 72 18187357731608403586 602551 16 18411131446543071266 67856867 119 18115028631941203980 6823239 73 18272092716901750608 77492 1 17530684282318282692 > 446.95 11.91 2.43 1.28 6.48 0.21 -0.17 2.47 -1 -4.68 -0.01 2.41 0.03 0.14 > 996.632 > 237 > 2 5 10 $$$$