B3PT2D -OEChem-04022118523D 53 54 0 0 0 0 0 0 0999 V2000 -5.8994 -0.0438 -0.0147 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -1.8243 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -0.8274 -1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 2.1084 -1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 0.4692 -1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6091 0.3211 1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 1.6449 -0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 1.7822 0.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7758 -1.6722 -0.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8376 -3.8111 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0790 -1.8964 -0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -0.0095 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 -0.6137 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 1.3747 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 0.3483 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 2.2703 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 2.5350 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 -0.9142 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 2.1246 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 -2.7569 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 1.3486 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 -3.6924 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 1.0453 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 1.2238 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 0.4920 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 0.6170 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 0.7954 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8198 -2.4390 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 0.1033 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -1.5566 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -0.8645 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 1.2976 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 1.8469 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -0.1215 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 0.4726 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 2.4896 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 3.2235 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 2.5821 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 3.5616 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 1.8404 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 -3.3321 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7090 -2.2136 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6473 -3.1297 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 -4.2296 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9672 -4.4207 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 1.1364 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 1.4381 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 0.3785 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 0.6982 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9806 -4.3511 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7040 -4.3218 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2576 -0.9006 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8904 -2.4912 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 40 1 0 0 0 0 9 28 2 0 0 0 0 10 28 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 28 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END $$$$