54644051 -OEChem-05072414393D 62 65 0 1 0 0 0 0 0999 V2000 0.8092 0.8441 -0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 -1.4824 -2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 -1.3351 1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7474 -0.3201 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 -0.0074 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 2.0634 -0.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 0.2556 -0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9048 2.6343 0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 1.7341 0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 -0.5518 0.5470 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2796 1.5125 0.4649 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3851 0.2051 1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 -0.5084 -0.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1677 1.5946 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 2.9018 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -1.1664 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 2.8277 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -0.4497 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 0.7854 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5617 0.5962 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6256 0.1096 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 -0.6008 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4559 0.9058 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 -0.8309 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -1.8376 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7073 -0.5340 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8410 0.7615 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5655 -0.9753 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3958 -0.1792 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4838 -3.0077 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -1.7039 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8531 -2.9409 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2479 -1.3005 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -1.5979 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 0.9405 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -0.3634 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 0.2931 2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -1.0267 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 2.2198 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 2.0639 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 3.4587 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 3.4618 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -0.4989 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 -2.1010 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 0.7802 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 3.8232 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 2.3203 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -1.9027 -3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 0.1633 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 0.9602 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 1.6424 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 -1.4821 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 -1.9257 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2059 0.4192 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4828 1.3843 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9310 -1.7244 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 -3.9711 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5313 -1.6522 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4429 -3.8519 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3405 -1.2767 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9875 -1.0594 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9317 -2.3101 0.5789 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 16 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 54644051 > 1 > 1 45 20 35 39 42 37 5 56 9 47 49 46 18 21 14 43 15 54 30 40 55 51 23 34 41 50 31 38 25 17 11 48 2 32 28 36 16 44 22 10 6 53 29 8 27 24 52 12 33 4 19 13 7 3 26 > 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341CD5300000001 > 83.1001 > 55.877 > 10580692 12 18334012808856205401 11374522 155 11671192256014275050 11374522 175 18335981948119520739 11408170 108 17417539012566589238 11456790 92 17917999382205867233 11719270 70 17918277562531523255 11828042 53 10658400236014941834 12133447 93 16588293961589907933 12144600 37 18187932854195708259 12592606 108 18408604742920678306 12838862 33 14692569893538551933 13533116 47 18343300384356757824 14202775 3 18188214308220315739 14216079 64 18408603639704868442 14849402 71 11025803080973263415 15183329 4 18113898247328783865 15289351 153 18335410241460408041 15475509 8 16225767410999774588 15840311 113 17531249499597971997 19315958 150 18339920532831591728 19841028 212 18409164395036042722 20771845 140 16559034874114951702 21781055 127 15864353485765205477 21792934 111 18201430377091054880 21792938 169 18131063819305550319 249057 3 18408603669142281734 3044373 193 18334301997530824740 3103668 31 17677321706597436869 4149490 64 18340209682730321587 474113 269 18338235964832000130 59682541 35 12103840181026464037 6081469 158 18113336371871397934 9663363 56 18407757033448178314 > 630.74 31.25 2.81 1.3 42.04 0.65 0.26 -17.4 -2.56 -7.04 0.04 0.49 -0.08 1.07 > 1341.188 > 349.1 > 2 5 10 $$$$