60183562 -OEChem-04192405023D 57 60 0 1 0 0 0 0 0999 V2000 5.3085 -0.7630 1.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 3.6419 2.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8770 0.8362 -0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 0.4145 0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 2.0292 -2.5287 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 1.4884 1.0371 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5048 1.6694 -0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4750 0.7681 -0.9761 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3685 -1.4344 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 -0.5740 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -2.6556 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 -1.9806 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 2.5826 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 1.2543 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3675 -3.8733 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5427 -3.3968 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 1.4676 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -0.0353 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 2.1684 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -0.4106 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 1.7930 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 0.5036 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 0.1188 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -0.2046 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -0.5896 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5643 0.3226 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9170 -1.8776 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9064 -0.0533 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 -2.2535 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2538 -1.3412 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2284 0.3848 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 1.1164 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 2.7128 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -0.0838 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 -0.8729 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -2.6966 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 -2.6422 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3297 -2.0258 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 -1.3847 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 2.9921 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 2.2153 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 -4.1555 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 -4.7385 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2768 -3.3860 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4253 -4.0303 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.7624 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 3.1760 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 4.3229 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -1.4194 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 2.5168 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 1.3293 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 -2.6000 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5286 -3.2567 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2756 -1.6993 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8661 1.2192 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5097 0.1322 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4186 -0.4386 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60183562 > 0.8 > 1 41 52 46 23 15 31 59 53 51 29 55 57 48 45 54 37 18 58 22 24 40 38 8 26 39 50 9 2 6 43 28 14 27 21 34 36 7 5 44 47 13 30 32 11 19 3 56 12 35 10 17 33 16 49 20 25 42 4 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396540A00000001 > 77.8454 > 45.674 > 10316853 100 18408606959340931938 10580692 12 18341612590841988825 10666366 153 18187077318295431615 11181472 205 18334024886747944917 11409948 8 18271511033134857098 11607047 191 17486761160055312224 117089 54 17983304733699797070 11719270 70 18344148085983388095 12047536 79 17561078094708447520 12522641 24 17775277266435170642 13008946 282 17131257065070779816 13533116 47 18341895203599852624 13782708 43 18411419497114549447 14216079 64 18410291372188177415 14347424 109 18131347531258205233 14400156 413 18271513291085452665 14725015 67 18335978667233517738 15183329 4 17822010904736075649 15352257 5 18335704966263605127 15475509 35 18343862204570165378 19301679 30 18270398287583362272 19315958 150 18341047527063259017 19841028 212 18334856078852085562 20505436 4 17201633592404610956 21049683 271 18411985759358811132 21130935 74 18341332297113439411 21344244 78 16487256547978731512 21792934 111 18343011186585899673 21792938 131 17823124640710546227 23522609 53 18122380988370291653 23523766 6 18264493889469072846 23523787 8 14707792602108254818 23569943 247 18264210206014821219 255183 451 18260836952064641492 3004659 81 17967816046267819742 3103668 31 17750507387534992941 34797466 226 17022903488213651701 439807 62 18335704905622197958 46194498 28 17894632544223673838 6201320 215 17345759557122950321 6441014 3 17403742142745555070 9831232 110 18261392213156840039 9962374 69 18412255160448956798 > 610.4 27.82 3.6 1.3 64.83 1.45 -0.12 14.73 -1.47 -8.5 0.39 -2.62 -0.98 1.32 > 1312.372 > 336.1 > 2 5 10 $$$$