653 -OEChem-04262409443D 37 40 0 0 0 0 0 0 0999 V2000 -2.8073 -1.7911 0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 1.7916 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -2.6910 1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 2.6960 1.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 1.9979 0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -1.9956 0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.0052 2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -0.3232 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 0.3271 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 0.8514 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -0.8497 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 0.5747 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 -0.5757 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 -1.5521 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 1.5552 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 -0.7410 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 0.7396 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 1.6102 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 -1.6133 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 -1.0352 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 1.0311 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7846 1.3153 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -1.3210 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 -0.0059 -1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 -0.0004 -1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -0.8245 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 0.8350 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 2.6451 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -2.6478 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8604 -2.0618 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 2.0572 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 2.1156 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -2.1230 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0590 -0.2331 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 0.2248 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -3.4285 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 3.4324 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > 653 > 0.6 > 1 8 12 7 11 2 6 5 9 3 10 4 > 35 1 -0.16 10 0.47 11 0.47 12 0.09 13 0.09 14 0.15 15 0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.16 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.53 5 -0.57 6 -0.57 7 0.28 8 -0.12 9 -0.12 > 2 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 1 8 10 12 14 16 rings 6 12 16 18 20 22 24 rings 6 13 17 19 21 23 25 rings 6 2 9 11 13 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0000028D00000001 > 65.954 > 50.803 > 10319926 262 10807396086783676020 10498660 4 17676205779561508245 10670039 82 17458622268163110445 11640471 11 15647323190921860155 11796584 16 15554447358030166173 11961588 58 17604146016554364295 12363563 72 16272208582822605568 12553582 1 18272094859346243552 12670546 177 18410575063188242887 12788726 201 17771354071255338601 13103583 49 12391518593787969311 13544653 18 16343699911493046704 13828863 39 12036034385721640958 13911987 19 17340407421269304704 14251764 38 16807593917628611148 14341114 328 12829500237365794325 14848178 5 15841549656589310574 15163728 17 16153717504943016538 15188451 53 12391498790290288821 15209294 21 12613044915365996792 15210252 30 17748825207088909436 15342168 16 14634864245540358811 15475509 35 14330280992479983503 15475509 8 18131344186533911221 17349148 13 15698005153634397804 1813 80 14549014407565916475 18186145 218 18410002239743428337 18608769 82 18041006197713008563 193927 3 15626223519851015911 19784866 240 16128657448839036605 19862831 5 18410573972266549395 200 152 17203615882122919674 20645477 70 17774436199958362720 20775438 99 17270564161849738031 20871999 31 18341337703590879001 21120745 212 12328525433971188048 21756936 100 13191211019269075094 221357 26 18343018900220179309 22182313 1 18194683897785090787 22393880 68 18409726296220643974 23366157 5 17244117355780683851 23379529 103 17489021668901416079 23559900 14 18341324591150903824 238 59 18272647995484223566 25222932 49 13467836148441310829 2838139 119 16732978713177639876 3459 110 8502364508281628293 3472631 163 16660363705451967055 3737641 26 13326034152752958012 4028521 119 17822015310755336268 46194498 28 18045516458322672796 463206 1 16773506742027227599 474 4 15936404533444643027 5161694 15 18411138038916748783 57724786 102 14418137305603700302 7064713 232 11025808573814174861 7808743 9 17022620900898160631 7970288 3 15697999638928038845 960060 61 18202561782792490948 9709674 26 18269826674638466433 > 479.27 10.96 2.3 2 0.06 0.01 0.12 -0.03 10.13 -0.01 -0.71 -0.01 0 1.11 > 1080.732 > 246.4 > 2 5 10 $$$$