4482452 -OEChem-05231320433D 48 50 0 0 0 0 0 0 0999 V2000 -5.5624 2.0311 1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -1.2412 -0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6360 2.0764 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 -2.8511 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 -0.3542 1.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -2.1512 -0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -1.0071 1.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 -0.3369 0.5394 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 1.0695 -1.1745 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -0.7358 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5955 1.1343 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 1.1566 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 0.1880 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 -0.7135 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6594 0.2326 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.8651 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -1.7231 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 -0.7006 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -2.7401 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -1.2927 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 -0.4155 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -2.4551 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 3.2623 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7761 1.7109 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 0.7701 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -0.0292 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 1.1169 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5299 1.8609 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9001 2.2097 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5920 1.7932 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 0.1805 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6726 -1.4242 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4666 0.2452 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -0.0017 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -3.6500 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 -2.9690 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 0.4919 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 -3.1453 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 3.8710 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 3.0802 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 3.8088 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4883 1.5051 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2701 0.8357 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4786 2.5488 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 0.8438 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5549 2.1685 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4169 2.7891 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 2.0393 -2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 26 2 0 0 0 0 6 16 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 26 1 0 0 0 0 9 25 1 0 0 0 0 9 30 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 4482452 > 1 > 1 105 17 21 99 147 112 85 135 32 129 110 116 65 53 153 146 75 136 76 97 120 86 104 22 16 73 141 108 117 61 44 47 74 82 59 40 114 62 140 149 106 122 15 137 72 30 64 118 37 103 89 152 46 98 113 150 28 90 51 102 83 60 121 34 26 33 43 11 27 36 10 49 145 41 119 151 124 69 18 142 125 50 31 79 24 67 144 70 5 92 57 3 66 13 71 48 88 138 100 101 39 14 133 45 109 91 128 42 63 77 29 4 2 87 84 25 126 94 81 38 154 139 54 55 111 107 148 58 9 132 56 19 95 35 20 8 123 130 127 93 23 80 7 131 6 96 78 134 52 115 68 12 143 > 42 1 -0.36 10 0.09 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 0.63 18 -0.15 19 -0.15 2 -0.13 20 0.18 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.4 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.16 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.52 7 -0.18 8 -0.21 9 -0.62 > 9 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 6 10 11 12 13 14 15 rings 6 16 18 19 20 21 22 rings 6 9 25 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0044659400000001 > 110.5296 > 45.678 > 10 15 16732983115461173267 10190206 1 17203337693081027912 10454371 7 17775567537478691873 10533779 47 15357963535885107064 10554248 39 18268410365822972918 10906281 52 18334861619180412722 11456790 92 16081630250773903184 11475781 23 17775281695205731314 12013929 112 18271539606770925598 13782708 43 12031793556683462346 14294032 229 18338231566796395840 14394314 77 18041562545890571148 14849402 71 17822293538768861885 14918687 75 10663829556102363468 15064981 194 18341048640367201743 15183329 4 18342737446829185264 15198563 99 16415211056937422960 15276724 80 18113327601252761444 15326921 28 11460353118965795231 1577012 14 18261106405190850774 15840311 113 18113621149277039358 16728433 281 17774735172880368760 16992752 21 18199461242614811863 16993427 108 10231766556934046446 16994733 274 18260543463784835240 2026 5 12463302388135677612 21095123 293 18260547805675680621 21298829 104 18187929530038532300 22002106 203 13190922956103138313 23528940 14 11095343876607309084 23569914 152 15909692830656286452 24204213 133 17828471476232891330 255183 313 14996284746829353586 2747138 104 14273448159668416366 328310 630 18187364350121234854 3418910 222 18410580608861764977 3711267 37 18187652453071870716 397830 11 16153715353238196282 406291 66 9799691489066389588 4073 2 18334575733515389019 4169191 19 18186517713298665949 4258327 124 18408324398063685303 44555599 121 18260827107767697544 445580 37 18202283614834999011 5718773 13 10159699096728517662 5776283 40 18272086123810304521 5911458 16 18334297578231217748 5937810 71 18342462581575333416 6328613 192 18409446994444423090 9953998 17 14056714652214428453 > 568.12 29.54 3.17 1.65 12.42 0.03 -0.19 27.45 -5.89 -1.52 -0.2 1.21 0.55 -5.19 > 1226.365 > 310.4 > 2 5 10 $$$$