10438919 -OEChem-12282219373D 82 85 0 0 0 0 0 0 0999 V2000 2.0869 -1.0270 -2.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.0493 -2.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 -3.8048 -2.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 3.2448 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -4.0326 4.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 5.7140 3.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 -3.6017 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 3.1328 -2.8644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -0.5543 -0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.4192 0.2027 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 -1.8133 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 1.7776 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 -0.4686 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 0.4038 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -0.8867 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 0.3179 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -2.4051 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 2.8272 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 -0.8297 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 0.1894 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -2.1107 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 1.5494 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -2.5010 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 1.9649 -2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 -3.2473 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 3.5833 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.1099 2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 3.0414 2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 -2.9745 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 2.4135 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 -2.3978 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 1.9101 -3.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 -3.7944 2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 4.5535 1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -2.6568 3.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 4.0114 3.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -3.4992 3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 4.7676 2.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 -3.3451 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 2.8071 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -2.7680 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 2.3040 -3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -3.2417 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 2.7524 -2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 -2.8364 -3.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 3.2703 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -1.6933 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 -2.5256 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4834 1.7034 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 2.1056 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 -0.0961 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 0.2590 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -0.2917 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 0.0495 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -0.4092 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.6286 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -2.9445 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 2.3617 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 -3.4934 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 3.4339 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 -1.4534 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 2.4572 3.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 -3.0591 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 2.4391 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -2.0409 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 1.5631 -4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -4.4504 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 5.1366 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 -2.4226 4.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 4.1731 4.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -2.6859 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 2.2556 -4.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -4.5893 4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 6.1393 3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 -3.4591 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 3.0263 -3.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 -3.3596 -3.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -2.1326 -3.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 -2.2956 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 3.6382 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 2.2677 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 3.9747 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 20 2 0 0 0 0 3 39 1 0 0 0 0 3 45 1 0 0 0 0 4 40 1 0 0 0 0 4 46 1 0 0 0 0 5 37 1 0 0 0 0 5 73 1 0 0 0 0 6 38 1 0 0 0 0 6 74 1 0 0 0 0 7 43 1 0 0 0 0 7 75 1 0 0 0 0 8 44 1 0 0 0 0 8 76 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 55 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 56 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 26 2 0 0 0 0 18 28 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 23 29 2 0 0 0 0 23 31 1 0 0 0 0 24 30 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 25 59 1 0 0 0 0 26 34 1 0 0 0 0 26 60 1 0 0 0 0 27 35 2 0 0 0 0 27 61 1 0 0 0 0 28 36 2 0 0 0 0 28 62 1 0 0 0 0 29 39 1 0 0 0 0 29 63 1 0 0 0 0 30 40 1 0 0 0 0 30 64 1 0 0 0 0 31 41 2 0 0 0 0 31 65 1 0 0 0 0 32 42 2 0 0 0 0 32 66 1 0 0 0 0 33 37 2 0 0 0 0 33 67 1 0 0 0 0 34 38 2 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 69 1 0 0 0 0 36 38 1 0 0 0 0 36 70 1 0 0 0 0 39 43 2 0 0 0 0 40 44 2 0 0 0 0 41 43 1 0 0 0 0 41 71 1 0 0 0 0 42 44 1 0 0 0 0 42 72 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 M END > 10438919 > 1.4 > 1 55 49 28 63 20 43 15 58 69 41 8 62 36 44 12 3 40 22 64 52 38 16 48 37 50 13 59 39 29 27 56 57 53 67 61 5 66 47 60 9 45 71 54 30 14 33 18 2 17 24 70 72 65 35 23 32 25 31 11 26 46 10 68 6 34 21 42 7 19 51 4 > 68 1 -0.57 10 -0.73 11 0.14 12 0.14 13 0.3 14 0.3 15 0.01 16 0.01 17 -0.14 18 -0.14 19 0.62 2 -0.57 20 0.62 21 -0.18 22 -0.18 23 0.03 24 0.03 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.08 39 0.08 4 -0.36 40 0.08 41 -0.15 42 -0.15 43 0.08 44 0.08 45 0.28 46 0.28 5 -0.53 55 0.37 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.53 70 0.15 71 0.15 72 0.15 73 0.45 74 0.45 75 0.45 76 0.45 8 -0.53 9 -0.73 > 15 > 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 17 25 27 33 35 37 rings 6 18 26 28 34 36 38 rings 6 23 29 31 39 41 43 rings 6 24 30 32 40 42 44 rings > 46 > 0 > 0 > 2 > 0 > 0 > 1 > 68 > 009F490700000001 > 157.2034 > 71.052 > 11763715 3 18057303180107830095 12788726 201 18198645395884675511 14028597 1 18192162700448011797 14068700 675 18121183637635355111 15347590 135 18049726522610064448 15444296 121 18200040512931357816 18470217 77 17630862994322833619 19315092 285 18265594641377403378 20587220 46 14210770468740516592 21796203 349 17389688305793832442 24180151 46 18050265258055180024 50150288 127 18124630606355317811 6371009 1 18197499511542918865 > 889.74 11.53 8.27 4.77 1.68 3.25 2.53 -4.63 4.61 -4.51 4.89 2.81 1.21 -13.56 > 1922.528 > 484.1 > 2 5 10 $$$$