44281773 -OEChem-04192417363D 99106 0 1 0 0 0 0 0999 V2000 -3.1032 2.8514 0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 1.7409 1.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 1.9850 -2.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -3.2504 0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5843 -0.7435 1.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 -0.3616 -2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 0.6632 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -0.1297 1.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -1.4209 -1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6538 -0.7203 1.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 1.7459 0.8096 N 0 0 1 0 0 0 0 0 0 0 0 0 5.9209 -0.6328 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -0.7398 0.2904 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5899 -0.0776 -1.0238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7913 0.8075 1.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2170 -1.3784 0.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0309 1.4313 0.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1939 -0.5210 1.4639 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3733 0.8809 0.8501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7242 0.9598 -1.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0345 0.3568 -0.8561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7371 -1.9448 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1014 -1.9774 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5569 -1.5993 -0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4624 -1.3796 1.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5756 1.0004 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 1.8244 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 -0.5887 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -0.3196 -0.7593 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1272 -1.9958 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 -0.0473 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 2.9816 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 1.5542 -3.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 3.4531 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -4.2075 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6597 -1.6535 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8120 0.3807 -2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.5554 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 1.3692 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 0.7815 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 2.7491 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 1.5739 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 3.5416 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 2.9540 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -1.5794 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -1.2238 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 -2.9371 -0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8921 -2.6972 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5784 -4.0147 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 -0.7453 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.6922 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -2.1989 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 -0.4414 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 0.4284 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -1.8837 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 -1.6740 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.0700 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2238 -2.4284 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 -2.3289 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3629 1.7479 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4211 1.4320 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 2.3118 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 2.4408 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -0.5616 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -0.4366 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1738 -0.3364 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 -2.5354 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 -2.6137 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 -1.0835 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 0.1697 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 3.1367 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 1.7809 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 3.7903 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 2.8287 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 2.3837 -4.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 1.2974 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 0.7054 -3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 2.6486 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 3.8791 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 4.2487 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -5.1659 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 -3.9470 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 -4.3487 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4909 -1.0982 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3620 -2.4441 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9992 -2.0874 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5467 0.3466 -3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8364 1.4286 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8026 -0.0701 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 3.2232 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7231 1.1299 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 4.6161 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4203 3.5710 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 -3.1945 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7290 -2.9182 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 -3.2734 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -3.7403 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 -4.1693 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 -4.9669 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 71 1 0 0 0 0 2 19 1 0 0 0 0 2 72 1 0 0 0 0 3 20 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 35 1 0 0 0 0 5 25 1 0 0 0 0 5 36 1 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 31 1 0 0 0 0 7 38 1 0 0 0 0 8 38 2 0 0 0 0 9 45 2 0 0 0 0 10 46 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 32 1 0 0 0 0 12 40 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 53 1 0 0 0 0 19 26 1 0 0 0 0 20 54 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 22 30 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 90 1 0 0 0 0 42 44 1 0 0 0 0 42 91 1 0 0 0 0 43 44 2 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 M END > 44281773 > 1.2 > 1 7 10 9 6 5 11 8 2 3 4 > 43 1 -0.68 10 -0.57 11 -0.81 12 -0.24 15 0.27 17 0.28 19 0.28 2 -0.68 20 0.28 22 0.28 25 0.28 27 0.27 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.28 35 0.28 36 0.28 37 0.28 38 0.63 39 0.09 4 -0.56 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.57 46 0.57 47 0.06 48 0.06 5 -0.56 6 -0.56 7 -0.43 71 0.4 72 0.4 8 -0.57 9 -0.57 90 0.15 91 0.15 92 0.15 93 0.15 > 12.6 > 18 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 12 45 46 47 48 rings 6 13 14 21 22 28 30 rings 6 39 40 41 42 43 44 rings 8 11 13 14 15 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 16 18 19 23 24 25 26 29 rings > 49 > 10 > 4 > 0 > 0 > 0 > 1 > 4 > 02A3AFAD00000001 > 410.0206 > 92.545 > 10290309 65 18335697239559118550 11135926 11 18341324605070085852 11578080 2 17680417854721964157 117089 54 17982742874952872774 12107698 1 18410856534582356954 12422481 6 16701463355703892404 13782708 43 17967533433230504770 13811026 1 18261110786147007595 14856354 85 17560799991776280109 15001296 14 18260265287433289466 15183329 4 18342740715494313876 15911013 46 17908138029583321775 16067689 302 18340774848897774347 19958102 18 18333729108980901638 21814621 53 17603300470653845533 23559900 14 18263637523739119065 24771750 20 17537169416521814004 3383291 50 18412260615042131610 3633792 109 18335690612102697957 392239 28 18271538489346165931 > 939.74 20.25 4.22 2.13 11.71 1.02 1.02 4.88 -1.96 5.71 -0.41 -3.58 -0.55 1.25 > 2062.325 > 502.7 > 2 5 10 $$$$