71298182 -OEChem-05132411513D 72 74 0 1 0 0 0 0 0999 V2000 -1.0889 -2.1783 1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -0.4902 -0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -0.1545 -0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 0.2456 1.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -3.5510 -0.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 1.9933 1.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 2.2829 -1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 0.0243 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 -4.3821 0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 -0.8248 -1.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2222 0.0178 0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 2.5270 0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 -5.5805 -2.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -1.6405 3.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 4.1498 1.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 4.3533 -0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 2.1119 -1.5532 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -1.4764 0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5666 -2.6241 -0.5715 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3201 -0.9862 0.8539 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5347 -3.2420 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0393 0.6274 0.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7811 1.6924 -0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2652 0.2417 0.3390 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1645 1.1912 -0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9342 0.6589 0.3798 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6371 -3.8808 -0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1988 0.4298 -0.8568 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0863 -0.3314 1.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5452 0.9932 -0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1503 1.5389 1.1435 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3308 2.2582 0.4480 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1077 -5.0414 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 -0.7386 2.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6324 2.7927 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 3.4117 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 3.5805 -3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -1.8792 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -2.2631 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -0.4535 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1335 -3.9790 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 1.0943 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 2.5650 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -0.5334 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 0.4255 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 1.4982 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -3.1397 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 1.1002 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 -1.2470 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 1.1957 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 1.3603 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 3.0400 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 1.4117 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -3.8571 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -4.7253 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -5.8428 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -1.2272 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 0.1316 3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9297 2.2397 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4402 2.7554 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 2.9785 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 -0.7423 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 -4.7991 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 -0.6789 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 -0.0162 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 3.1278 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -6.3216 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 -1.8840 4.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2841 4.4703 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 2.8343 -3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 4.5771 -3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 3.4627 -3.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 54 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 25 1 0 0 0 0 7 61 1 0 0 0 0 8 26 1 0 0 0 0 8 62 1 0 0 0 0 9 27 1 0 0 0 0 9 63 1 0 0 0 0 10 28 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 66 1 0 0 0 0 13 33 1 0 0 0 0 13 67 1 0 0 0 0 14 34 1 0 0 0 0 14 68 1 0 0 0 0 15 35 1 0 0 0 0 15 69 1 0 0 0 0 16 36 2 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 33 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 34 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 35 1 0 0 0 0 32 52 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 71298182 > 1.2 > 1 7 20 30 23 15 9 22 29 12 13 26 16 4 17 18 5 21 6 19 27 28 10 24 25 2 8 14 11 3 > 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.56 23 0.3 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.56 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.68 53 0.37 54 0.4 6 -0.56 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 8 -0.68 9 -0.68 > 13.4 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 1 18 19 20 21 rings 6 4 22 23 25 26 29 rings 6 6 24 28 30 31 32 rings > 37 > 14 > 1 > 0 > 0 > 0 > 1 > 2 > 043FEC8600000001 > 103.4392 > 152.47 > 11513181 2 18196091041320873078 12422481 6 17973433313356022144 12788726 201 18121779705611856858 13583140 156 17385726940811983347 14117953 113 18191575368187096645 14294032 229 18272100434926391867 15297060 5 18130795520617771872 15403338 16 16878777189136529216 15420108 30 18339073792090835746 15439362 3 18198348360151786838 17818456 19 18339911718978347514 18603816 31 17632000959357281230 18681886 176 18409449202063356112 20739085 24 18120381960213058673 21033648 144 18041836336943786108 21033648 29 18201711834755819928 21049683 271 17619648890041358007 2132832 1 17830715905633463226 22113638 7 18334856142880695940 22149856 69 18128274294455873041 23558518 356 17754464778521033448 23559900 14 17979365153482279307 23598288 3 18264776643154281234 3534868 343 17761210320901934590 474 4 18336550413216176937 7164475 11 17906736156699665126 > 662.55 10.86 6.76 2.14 0.14 6.39 0.01 -8.49 4.51 5.33 -4.21 -1.48 -0.45 -4.5 > 1368.388 > 373.3 > 2 5 10 $$$$