71426846 -OEChem-03282419003D 35 35 0 1 0 0 0 0 0999 V2000 -0.8350 -0.1550 -1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 0.5222 1.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 -1.5448 0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4266 -1.2634 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 0.5644 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -0.3099 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.2220 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.4500 0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2746 0.6156 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 -0.2178 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 0.1741 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 -0.8081 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 1.4918 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 -0.4727 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 1.8271 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 0.8450 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3056 -1.4966 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 0.9385 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 1.4377 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -0.6486 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -1.1985 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -1.1153 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -0.5909 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 1.4751 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 0.9492 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 1.4924 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -0.2540 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 0.3332 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 1.0713 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4991 -1.9208 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -1.8324 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 2.2914 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 2.8541 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5195 1.1296 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 -2.5199 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 29 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 71426846 > 1 > 3 38 64 10 58 26 8 50 84 76 85 24 49 19 31 46 89 7 9 48 59 16 61 91 63 33 53 42 96 86 43 47 23 81 40 14 13 2 68 77 57 92 94 35 39 12 54 29 74 75 20 51 6 98 4 45 88 56 90 95 25 69 72 62 27 93 70 65 37 82 71 55 52 36 11 80 67 15 1 60 73 66 32 41 87 21 83 97 79 28 78 44 22 5 30 18 17 34 > 21 1 -0.36 10 0.28 11 0.08 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.42 2 -0.68 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.06 4 -0.57 8 0.28 9 0.28 > 8 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 6 11 12 13 14 15 16 rings > 17 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0441E31E00000003 > 39.8373 > 35.528 > 10 15 17989486346693616976 10968037 39 12035451640073554149 11315181 36 18259707813330671765 117890 112 11815896760751842030 12091667 2 16515405148881326684 12236239 1 18113340816518841388 12596602 18 18409165511226093896 12616971 3 17060049372436441084 12670543 26 11819264564356094981 12714333 28 10663822974998571078 13288520 33 18113338626681339853 13668630 136 16877664573516176642 13862211 1 16950276304767001090 1420 363 18410577296956501302 14251732 16 18409168852736912904 14251764 18 18408601470957354462 14341114 176 18273214227088162256 14528608 73 9295281747343658956 15048467 5 11455894654452319938 15348495 7 17703220828001829650 15716309 27 18410013251538480143 17834076 25 13470689247860152364 17844677 252 18341618114022660488 17870717 6 11819273330643016977 18222031 100 16443062811929273980 19433438 28 18273210898393549320 19489759 90 18408886226608701241 19784866 240 17313108583428485887 200 152 15502374521545575749 20281389 69 17346876763044871912 20621476 66 9655585118948873223 20645477 56 17203607077429654117 21150785 3 14851608804002948462 2215653 11 13190336885411638684 22224240 67 16917073282976176951 2297311 6 18342748398753359612 23402539 116 18040151812342039653 23402655 69 10015589393251961444 23559900 14 17823703160405626637 2767999 5 13830127283082755650 328311 84 17703799094140866742 351380 3 17530679910036320138 3545911 37 17632580448580321068 49783359 22 18260547818406945246 5104073 3 18058743377183732827 559249 180 18113336401946315735 59682541 35 18059294382780350003 59755656 520 14764629711646691157 > 326.37 18.12 1.45 0.92 18.73 0.1 0.13 -5.88 5.17 -1.68 0.19 0.4 0.04 0.29 > 653.321 > 192.1 > 2 5 10 $$$$