121313 -OEChem-04252402533D 88 94 0 1 0 0 0 0 0999 V2000 -2.5332 0.9012 -1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -0.9018 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 3.0908 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -3.0908 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 2.7959 2.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -2.7956 2.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1640 -2.3499 -1.3426 N 0 0 2 0 0 0 0 0 0 0 0 0 5.1640 2.3496 -1.3431 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.8888 -1.6632 -1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8887 1.6630 -1.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1987 -0.4531 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 0.4531 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8074 -2.8847 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 2.8846 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 -0.5491 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 0.5492 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -1.7646 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 1.7651 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -2.6019 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 2.6020 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 0.7642 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -0.7642 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -2.1958 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 2.1957 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 -3.3642 -2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 3.3637 -2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 0.5404 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 -0.5405 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 1.8620 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 -1.8619 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 1.7394 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -1.7395 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -2.1463 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 1.8990 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -1.8971 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 2.1438 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 1.4039 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -1.4041 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 1.4966 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -1.7489 -1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.7463 -1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -1.4947 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 3.9709 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -3.9707 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 2.9390 3.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 -2.9368 3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 -1.2775 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 1.2770 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 -3.6301 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7357 -3.4093 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 3.6305 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 3.4089 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1681 -2.1700 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1793 -1.4238 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 2.1708 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 1.4246 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -3.6175 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -2.7048 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 3.6174 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 2.7054 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -4.2521 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -2.9535 -3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0258 -3.6916 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 4.2517 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 2.9529 -3.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0256 3.6911 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 0.4625 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -0.4624 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -2.3988 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 1.9430 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -1.9393 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 2.3947 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 1.2126 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -1.6822 -2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 1.6778 -2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -1.2093 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9329 4.2301 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 3.5188 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 4.8872 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -3.5184 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -4.8869 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -4.2302 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 3.0721 3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 2.0669 4.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 3.8271 4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 -3.0684 3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -2.0643 4.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -3.8250 4.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 37 1 0 0 0 0 2 22 1 0 0 0 0 2 38 1 0 0 0 0 3 29 1 0 0 0 0 3 43 1 0 0 0 0 4 30 1 0 0 0 0 4 44 1 0 0 0 0 5 31 1 0 0 0 0 5 45 1 0 0 0 0 6 32 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 17 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 18 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 27 2 0 0 0 0 16 18 1 0 0 0 0 16 28 2 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 33 2 0 0 0 0 23 35 1 0 0 0 0 24 34 2 0 0 0 0 24 36 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 31 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 68 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 33 40 1 0 0 0 0 33 69 1 0 0 0 0 34 39 1 0 0 0 0 34 70 1 0 0 0 0 35 42 2 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 41 1 0 0 0 0 38 40 2 0 0 0 0 38 42 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 M END > 121313 > 1 > 1 > 56 1 -0.17 10 0.41 11 -0.14 12 -0.14 13 0.27 14 0.27 15 -0.14 16 -0.14 17 0.14 18 0.14 19 0.14 2 -0.17 20 0.14 21 0.08 22 0.08 23 -0.14 24 -0.14 25 0.27 26 0.27 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.08 31 0.08 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 -0.15 43 0.28 44 0.28 45 0.28 46 0.28 5 -0.36 6 -0.36 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.81 9 0.41 > 6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 6 11 15 21 27 29 31 rings 6 12 16 22 28 30 32 rings 6 23 33 35 38 40 42 rings 6 24 34 36 37 39 41 rings 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0001D9E100000001 > 209.9593 > 71.114 > 10439779 11 18131357388551223057 11513181 2 18202009827950567046 12106331 60 17987244515757872591 12422481 6 18266740186152960020 13111901 25 18409728478628149584 13560911 43 18198909296039632515 13782708 43 16588297255429091914 14068700 675 17985828375025396365 14394314 77 18340495577449932545 14395042 24 18270410494872285675 14784336 7 17837481222238694159 15250474 111 18338795722927959652 15361156 5 17604158004257130220 15406563 185 17843697796684366804 15484559 13 16820199435940722716 15968369 153 17627791138621540748 16112460 7 18410862061492980610 19319366 153 18043242647355697886 23559900 14 17701552709785303702 3680242 22 18334860468081119976 392239 28 18261955133166309395 4058900 60 17751651077137319494 4144715 1 18410304618047173179 50009960 94 16662582430492594368 57527293 21 18336542716418569410 86090 222 15864641535709366314 > 901.48 16.2 5.25 2.49 0 0 1.37 0 6.11 0 -0.09 0 0 -6.51 > 1981.488 > 488.1 > 2 5 10 $$$$