1208504 -OEChem-05112414373D 48 51 0 0 0 0 0 0 0999 V2000 -6.7591 0.5739 0.6510 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -0.8182 -0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 2.0895 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -1.7597 1.8301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 1.4301 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 -1.4714 -0.3054 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8041 -1.8674 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 0.0208 0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 -2.8155 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1696 -3.1024 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8145 -1.0479 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 -0.6122 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 0.6685 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 1.7331 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 1.8263 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 1.4848 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 2.2540 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 2.0026 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 1.5737 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 2.3427 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 1.1800 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -0.4671 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 0.8993 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 -1.3458 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8795 -0.0491 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -1.8189 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 -0.5222 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8535 -1.4070 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -0.9746 2.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 -3.4678 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 -2.8688 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6331 -3.3424 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3367 -3.9425 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 2.6397 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 1.1549 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 2.5219 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 1.3255 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 2.6772 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 0.2143 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 1.6312 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 -0.3253 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 0.6308 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9621 -2.5089 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4804 -0.2025 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 -1.7756 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -1.4060 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 0.0585 2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1596 -0.9949 3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 1208504 > 1 > 1 64 27 38 17 6 43 15 41 5 14 70 65 73 3 28 71 62 26 67 75 69 2 77 4 49 40 9 18 74 52 36 76 7 44 39 12 57 56 68 60 58 37 31 66 23 53 35 10 20 34 55 30 8 61 47 72 21 19 13 22 59 46 16 29 32 54 63 24 25 42 11 48 33 51 45 50 > 39 1 -0.24 10 0.25 11 0.65 12 0.62 13 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.34 22 0.12 23 0.57 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.42 7 -0.7 8 -0.55 9 0.3 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 12 13 rings 5 6 7 9 10 11 rings 6 15 16 17 18 19 20 rings 6 22 24 25 26 27 28 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 001270B800000001 > 101.3213 > 45.914 > 10 15 14405182854951690272 10299344 5 18335145279999538588 10622 236 17315616427754459162 10669705 251 17988934378634787462 10939801 23 18129378375290333132 11524674 6 17203607064908470269 117089 54 17901956562918069899 11761917 87 15051188770648697860 11963148 33 18338232657607475286 11991303 11 15285649832086975763 12758862 56 18412826907033335025 13248334 5 17977105983052300341 1361 4 18196090169242018911 13627175 4 18261397784478340835 13668630 136 18270687468132250804 13690498 29 17967529048106261013 13782708 43 18413103970055427568 13911987 19 15213017163846528161 14068700 675 18411985762514380121 14178184 131 17846495980609892767 14347332 77 18041274370738374188 14420673 8 18342460378990145159 14556957 393 16371021658467220717 15183329 4 17967254187183578290 15230672 131 18408599254780811319 15352257 5 18343587309035017766 15510800 12 18060426811053092967 15803439 3 15213296456705170209 16120349 21 18342463630037769077 16126227 98 8646776599579220191 16992779 147 15410027713457127306 16994733 274 9079118834611158341 18393751 57 12895077327646052901 18643901 69 18409454670009995261 19841028 212 18337951324443157011 19958102 18 15719393893659145416 20028762 73 18413109446687459998 2026 5 18342738529509812031 20691028 202 9654991361490566670 21585482 111 10087377607284664419 21585483 132 18260821644079265139 23522609 53 18046943461434720076 23559900 14 18200869708256456225 24983565 74 17910386522773856127 2747138 104 17632858599331706440 2838139 119 10881689043594759645 3004659 81 18408326596712621916 3383291 50 18202280329602522143 397830 11 17774991415129475736 406291 66 18340486763807704671 4107672 100 17967527927393999605 42767 46 18334853914083138154 44802255 64 13334746734225327769 45377200 153 18272382958054880246 474113 269 17916855942243684935 5104073 3 17632019753717488897 5470011 282 17095529521136249303 559249 180 18413109468663007937 5718773 13 18341613741465845727 5874358 3 16951667131458237578 59682541 52 14418401171172247728 6009941 240 17346043238615591825 636775 72 8502360114609634710 636775 8 18130519552680463926 6691757 9 18129670674070777849 6700243 42 17981916080636352924 96874 4 18407757032198432266 9896288 288 17559968614825281521 999808 66 17489588939443866764 > 562.24 26.64 3.08 1.62 12.1 0.89 -0.8 24.19 1.31 -4.87 0.46 3.86 0.18 -2.08 > 1213.747 > 311.3 > 2 5 10 $$$$