67124507 -OEChem-05082423143D 51 54 0 0 0 0 0 0 0999 V2000 9.5854 1.0292 0.0770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 1.7346 0.1523 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 0.3568 -0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -2.1799 -0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -1.1276 1.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 -0.8194 0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 0.1700 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 0.1067 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.2947 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 0.2065 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 0.2377 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 0.0316 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 0.3706 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2383 0.9265 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0575 -0.4404 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.0941 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 0.4330 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 1.1300 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 1.1053 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4940 1.4636 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1746 -1.2980 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 -1.1096 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5829 0.5932 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4275 -0.7701 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 1.5589 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 0.6277 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 1.5353 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2400 0.6041 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8686 1.0579 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -3.4220 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -4.5007 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 1.0113 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -0.7668 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -0.1224 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 0.4759 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -0.0179 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 0.5886 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 2.0559 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6228 2.5269 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0646 -2.3646 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5636 0.9884 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2859 -1.4319 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 1.9345 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3727 0.2705 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 1.8921 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8217 0.2292 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 -3.3233 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -3.6829 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 -4.5977 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -4.2445 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -5.4659 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 22 2 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 18 2 3 0 0 0 8 22 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 67124507 > 1 > 1 31 73 28 69 82 17 71 89 80 22 45 34 42 76 65 78 38 7 20 75 68 41 66 30 61 77 70 10 47 57 2 86 87 5 27 88 37 15 19 49 83 21 79 29 43 32 84 33 16 85 9 40 60 54 35 4 24 64 23 72 44 81 58 62 6 14 51 39 53 18 56 3 46 74 48 25 59 11 13 36 8 50 67 12 55 26 63 52 > 43 1 -0.18 10 0.46 11 0.2 12 -0.15 13 -0.15 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.18 19 0.03 2 -0.08 20 -0.15 21 -0.15 22 0.71 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 0.03 8 -0.01 9 0.08 > 8 > 7 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 2 6 11 14 15 rings 6 14 15 20 21 23 24 rings 6 19 25 26 27 28 29 rings 6 7 9 12 13 16 17 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 04003D1B00000001 > 91.8314 > 35.595 > 10 15 17917710210916747965 10050765 1 18194966227534704320 10076449 9 14764634113977645721 10162869 55 18187361077899519901 10165383 225 18410292537052404692 10319688 140 18270686334187921742 10670039 82 15123519077112238352 10904742 90 18272932739400629686 11181472 205 17987244331153536289 11315181 36 18342177766221699737 12522641 33 18260551130312534010 13383665 225 17605292704551755188 13533116 47 18342176613867581051 13835254 42 18263926544625631620 14118638 360 18342460296700101017 14251764 18 18040434400000083777 14251764 46 18186519921233972820 15183329 4 18408889512706900497 15347591 1 18197499511009889505 15461852 350 18334861662704435663 15510794 2 18343868818133999134 15773216 30 18338804399939317286 15840311 113 18130506435629841072 15849732 13 17989208170173279333 18335252 98 18409450284932508897 19315958 150 18408890629135114307 20505436 4 17846208982568671550 20771845 140 17774995745116334414 20771845 171 17749400248419260334 21130935 74 18339927009679008763 21150785 3 16272210794931599817 21792934 111 11530481155737020527 21792938 169 18337376146871675610 21792961 116 17132121225559803473 22224240 67 18259703428211020192 232437 2 18260266364899776953 24771293 8 17748828492938889229 249057 3 17846499278717195533 335507 130 18260553372654441591 4073 2 18041005055156905539 4093350 32 18408602530812372906 4325135 7 17603585248850576044 45377200 153 15984814996046226911 4874694 18 18334855031001234923 5283156 175 12396295954520140133 6441014 3 17114946587621051407 6691757 9 17822302297198682817 67123 10 18272089417749656253 68570916 9 8069440610139669553 9831232 110 18124033425508155823 > 621.1 32.81 2.54 1.12 38.34 4.26 -0.06 -9.78 -1.29 -4.14 -0.25 -1.14 -0.06 0.55 > 1331.384 > 344.7 > 2 5 10 $$$$