66525074 -OEChem-04262404593D 43 45 0 1 0 0 0 0 0999 V2000 -5.2440 -2.9695 0.4802 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 2.7378 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -0.1990 -0.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.1897 -0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 2.1827 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -0.7528 -0.5892 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7644 -0.3114 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -0.8672 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 0.3076 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 -0.2661 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 -0.3142 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.0484 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 0.4678 0.5537 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9672 -0.5845 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -0.0140 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 1.9412 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 1.0373 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -1.2610 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 0.8962 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 -1.4311 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 -0.3619 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -1.8286 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 0.2385 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -1.3603 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 -1.9465 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -0.7295 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2992 0.1706 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 1.3893 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 0.7752 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7112 -0.8097 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -1.3566 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1876 0.2129 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 1.0166 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 -0.4755 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 0.4149 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 0.4464 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 -1.2588 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -0.8407 -2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.1868 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 3.0703 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -2.0789 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 1.7220 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3337 -0.5044 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 40 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 M END > 66525074 > 0.8 > 2 8 94 40 43 26 24 90 95 66 42 54 60 100 83 1 45 96 63 67 32 92 36 11 84 70 48 55 44 102 23 75 56 93 51 18 38 89 22 68 50 78 33 21 34 65 52 10 86 27 25 17 30 69 71 12 3 5 28 64 72 16 79 99 74 13 35 9 7 15 76 47 91 98 31 85 19 97 87 14 29 101 88 6 53 4 59 20 80 81 39 41 49 57 37 77 82 58 73 62 46 61 > 22 1 -0.18 12 0.27 13 0.47 15 -0.14 16 0.57 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 3 -0.81 39 0.36 4 -0.9 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.55 6 0.27 7 0.27 8 0.27 > 5.6 > 8 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 donor 5 5 13 15 16 17 rings 6 15 17 18 19 20 21 rings 6 3 7 8 9 10 11 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 03F7179200000002 > 40.6884 > 40.685 > 10 15 18201706385196493778 10912923 1 17676209057080386776 11089746 13 17095530599964110572 11315181 36 18041000647955515036 12107183 9 17249193714797351616 12166972 35 17458348575809499740 12236239 1 17458344130745129746 12403259 415 17775563118368423720 12596602 18 18040713684690984768 12616971 3 17240494593351424085 12730499 353 17489590065722473318 13288520 33 18408604777786760243 13402501 40 18131069342036808306 13533116 47 17385998430749249762 13740256 8 18338238271113036227 13782708 43 17917159286787912094 13911882 115 17918002654665316190 1420 363 18060139838481325750 14386348 63 18131354094120863199 14848160 23 18342457040988263766 15183329 4 13984652646786326850 15188451 53 18114172064732194506 15961568 22 18335422413503785452 16988056 13 14322360170515772308 17138139 8 17459462436802199619 17349148 13 17603592919419554082 1768 85 17058916944115908496 17844677 252 16845296016646910768 18681886 176 18334017229015544676 18927931 339 18409171021795754215 192875 21 16950289494184611292 19489759 90 18187644682626004161 200 152 16443063889438472765 20374829 77 18335419093282029307 20511986 3 17313372440248771042 21033648 29 17417513736266956952 21054139 6 17967249823454997410 21267235 1 18335425707832514523 21424621 283 17982453694699208129 21623969 137 17203612592536946670 21728266 224 18114174237700634387 21792961 116 17703518723492990270 2297311 6 18341902878569305828 2303208 19 17846226544399677198 23402539 116 18333729117491643334 23557571 272 18272095937457290244 23559900 14 18410005550825921593 3004659 81 18113621213342469244 335352 9 18408037426008702127 34797466 226 18342186574550686476 5104073 3 17987803986402759554 59682541 52 14273996862724732619 67856867 119 17968664929247872700 7495541 125 18271806847988613704 > 413.23 15.11 2.1 1.22 10.1 0.24 -0.23 -6.05 1.56 -3.88 0.16 1.73 -0.22 1.08 > 862.553 > 236.3 > 2 5 10 $$$$