B86ISA -OEChem-04022101112D 78 85 0 0 0 0 0 0 0999 V2000 2.2495 -2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1387 2.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6461 1.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8317 -0.0711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3123 0.5813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7948 -0.0910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6213 -2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 -1.5979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 -0.2932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 -1.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -2.8531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -4.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8669 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9989 0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8707 2.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1348 1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0066 2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2746 2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7310 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4066 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5426 2.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4028 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8090 -0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6708 1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5348 0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2122 -1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 -0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 0.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2063 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6095 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 -1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 2.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0245 -2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0186 -3.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 3.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 3.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8892 4.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8645 0.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5986 0.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3956 0.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4809 2.3172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0850 3.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5247 1.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9205 0.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4070 3.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6099 3.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6749 3.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8779 3.4137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7773 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5449 3.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9385 1.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1389 2.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 0.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 1.2474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5727 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 -1.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 -2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2259 -2.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 2.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 2.6559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6582 -3.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2686 -3.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2928 4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 4.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -3.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8868 5.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -4.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 59 1 0 0 0 0 4 19 2 0 0 0 0 4 23 1 0 0 0 0 5 23 2 0 0 0 0 6 28 1 0 0 0 0 6 31 2 0 0 0 0 7 27 1 0 0 0 0 7 42 2 0 0 0 0 8 35 1 0 0 0 0 8 37 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 35 2 0 0 0 0 10 39 2 0 0 0 0 11 39 1 0 0 0 0 11 47 1 0 0 0 0 11 75 1 0 0 0 0 12 47 1 0 0 0 0 12 77 1 0 0 0 0 12 78 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 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 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 20 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 22 26 2 0 0 0 0 22 61 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 33 2 0 0 0 0 28 29 2 0 0 0 0 29 32 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 64 1 0 0 0 0 33 38 1 0 0 0 0 33 65 1 0 0 0 0 34 40 2 0 0 0 0 34 41 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 43 2 0 0 0 0 38 68 1 0 0 0 0 40 44 1 0 0 0 0 40 69 1 0 0 0 0 41 45 2 0 0 0 0 41 70 1 0 0 0 0 42 43 1 0 0 0 0 42 71 1 0 0 0 0 43 72 1 0 0 0 0 44 46 2 0 0 0 0 44 73 1 0 0 0 0 45 46 1 0 0 0 0 45 74 1 0 0 0 0 46 76 1 0 0 0 0 M END $$$$