6324568 -OEChem-03282421303D 41 44 0 0 0 0 0 0 0999 V2000 -0.3851 1.7786 -0.2105 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -2.8989 -1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 -0.4994 0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 2.4304 -2.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -2.0667 -0.7818 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 1.7422 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 0.3704 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 0.2390 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -0.6667 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 -1.0170 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 1.0221 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.2833 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -1.9645 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.2558 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 1.0210 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 -1.2474 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 1.7653 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 1.0159 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3935 -0.2254 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -0.3907 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 2.4845 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6120 2.1102 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 -1.5921 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 -2.5491 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -1.8342 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -0.9326 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 2.2357 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -2.9535 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 -2.2144 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 0.9962 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 1.5525 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -0.4137 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 3.2194 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 3.0139 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 1.7992 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 3.0869 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6836 1.9723 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 2.1258 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -1.7788 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -3.6252 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 -2.1114 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 17 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 6324568 > 0.8 > 1 74 51 16 73 69 30 2 71 55 65 4 60 47 26 61 15 70 52 20 43 36 40 38 27 42 54 58 7 28 64 35 63 57 22 17 32 3 29 72 56 62 10 19 39 46 49 9 48 23 33 66 67 13 59 12 44 24 31 8 37 45 53 68 75 34 21 50 5 41 11 14 6 18 25 > 33 1 -0.08 10 0.12 11 -0.05 12 -0.15 13 0.72 14 -0.15 15 -0.14 16 -0.15 17 0.71 18 0.48 19 -0.15 2 -0.57 20 -0.04 21 0.3 22 0.14 23 -0.15 24 -0.15 25 -0.01 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.28 32 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.66 7 -0.01 8 0.05 9 -0.09 > 4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 7 9 11 12 rings 5 3 20 23 24 25 rings 6 5 7 8 9 10 13 rings 6 8 10 14 15 16 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0060815800000001 > 58.5002 > 40.683 > 10674148 151 18271538580801534900 10692045 39 17631738136289431911 11140007 195 17775005635961195782 11725454 13 15697706030721456747 12107183 9 18266459798082849561 12236239 1 18336266850611248541 12403259 327 17489575792997217248 12422481 6 18265053540138784025 12467345 10 18411134723328597458 12553582 1 18042667456708644074 12633257 1 17774709901260467930 12670546 177 8646773300411347243 12778500 126 18342743966384118296 12788726 201 17346329192873998872 12839892 36 18273214197224039719 12892183 10 18262242243440610721 13140716 1 18411985741302735511 13533116 47 18335135444851497987 13583140 156 17969782071995752245 13726171 33 17415861307513696360 13914758 101 18041550361880007373 14251758 9 18187642445481098381 14341114 176 18339642239850095330 14420673 8 18268711598007921130 14739800 52 17915732283471455256 14955137 171 18338522919870404282 15238133 3 17775566433914514536 16110190 28 18341036442575854082 17349148 13 18131059459575257213 173720 79 18272369789615734031 17818456 19 18343584014573510105 1813 80 17603863373800164892 20554085 129 17059776612143104857 20715895 44 18053103926690823545 20739085 24 18259706696507163276 21033648 29 17913745276622306592 21065198 48 18410856594347778649 212916 134 17775566438156473867 21421861 104 18335143090041172652 23559900 14 17773335464333363055 25147074 1 18341046423615308247 2838139 119 13758068571984605539 3117164 225 18337391535284744897 341906 21 17561366201161576657 345986 75 18191008041593461712 3633792 109 18114724020049327823 3680242 22 18340781377173666233 3737641 26 17752760234887934450 38570 142 17899157145962177052 495365 180 16128388046667365908 5104073 3 18337969939000015601 56633871 153 18196358231031401386 6669772 16 11172210797468187198 7064713 232 18130779049334009570 7097593 13 18337382850728996980 8509985 295 17917426501776659576 86090 222 16298964043207625027 > 490.77 11.83 3.03 1.6 4.69 0.28 -0.19 -0.57 6.81 -1.99 -0.54 -0.38 0.02 -2.91 > 1075.055 > 268.4 > 2 5 10 $$$$