104850 -OEChem-05062404543D 51 54 0 0 0 0 0 0 0999 V2000 1.3032 1.4364 -2.6032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 -2.6160 0.0261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 5.1137 0.3505 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -2.3226 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 -0.2373 0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 -0.0520 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 0.2627 0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 0.3821 0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5863 0.6648 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8825 0.1321 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9389 0.1050 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3717 0.3573 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 0.3305 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -1.1665 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -0.8793 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -1.8082 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 -1.0287 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 -1.4137 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -3.2800 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 1.4124 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 -1.5671 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 -1.6302 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 2.0361 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 1.9188 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -1.9391 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.0021 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 3.1833 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 3.0659 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -2.1566 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 3.6981 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6491 0.4005 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5263 1.7600 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0892 -0.9405 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2857 0.6243 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3816 0.5781 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1498 -0.9695 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9096 -0.1020 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1569 1.4336 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 1.4054 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -0.1487 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 0.8952 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 -3.7507 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 -3.6584 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -3.6131 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -1.4114 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -1.5139 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 1.4371 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8997 -2.0577 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -2.1681 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 3.6781 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 3.4557 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 M END > 104850 > 0.8 > 1 27 20 6 19 21 15 26 5 7 3 25 16 12 23 14 10 18 22 4 24 17 9 13 11 8 2 > 35 1 -0.18 12 0.27 13 0.27 14 0.72 15 0.2 16 -0.18 17 -0.2 18 0.05 19 0.18 2 -0.18 20 -0.02 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.18 30 0.18 4 -0.57 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.42 7 0.59 8 -0.71 > 6.2 > 7 1 4 acceptor 1 6 donor 1 8 acceptor 5 7 8 15 16 17 rings 6 18 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 6 5 9 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0001999200000001 > 74.5159 > 35.523 > 10050765 1 18267021837799011891 102385 1 18122625230428305770 10816530 90 18335704979470052692 1100329 8 18411703196542071394 11475781 23 13686028540937934323 11578080 2 18115875276920547822 12035758 1 18264183895197282240 12166972 35 18272087154486137849 12616971 3 18131635574210023777 12664476 115 18040998377105193885 12741549 16 17274247333262424050 12788726 201 17971471793966843738 13140716 1 18409731802690698371 13540713 4 18189625015132963379 13540713 5 18127962208245156903 13590594 115 18338519616713675281 13617811 41 18269287772882994438 13878862 14 18337371813175178253 13965767 371 17752749492736831396 140371 6 18200888274408033267 14068700 675 18059008380675806112 14170010 4 18412259536608856632 14400156 266 17916319251140393044 14849402 71 18411426123922624401 14955137 171 18339089189596402626 15081414 286 18197785405708628679 15198563 99 18124322597619720300 15420108 30 17982999335838415462 15439362 3 18337669849398049880 15475509 8 17986413095477054942 15849732 13 17846492595610946231 15927050 60 18123753325205439166 16090146 7 17632311068179788027 20554085 129 17701528744158332208 20642791 239 17898321457232323630 20691752 17 17386274519109489938 21033648 29 17603855707832330429 21133665 82 17835807766401860884 21304253 13 18340767057736318018 21304303 172 18057609763615749552 2132832 1 18201444631934945409 21639891 77 17754712967770634864 21792961 116 17896315801567896094 21859007 373 17750493127979260517 22182313 1 17677308585471554717 22311459 1 18339360764979535403 23559900 14 18413102883523575835 23569943 247 17555745304812166767 24771293 8 18131058334478610858 24771750 20 18265064698231464230 249057 25 17704077279320243713 249057 3 18412545400947769895 3178227 256 18336557031877253715 335352 9 18411138013226774711 3411729 13 18337948021550016072 350125 39 18408888412752589477 376196 1 17197706213794607896 5104073 3 18336834190802033907 513532 50 17346320448658004772 5219985 9 18339641123528135978 57359948 33 12607414261002702707 57724786 102 18411701019600040953 5895379 119 17058957475263461505 6371380 46 18040714745337488907 9896288 288 17253144741439621416 9962374 69 18341325656904296879 9981440 41 17833549377047034152 > 597.2 15.73 4.84 1.49 31.22 5.69 0.47 -3.76 -0.87 -10.55 -0.55 -0.17 0.6 0.26 > 1270.605 > 336.7 > 2 5 10 $$$$