@MOLECULE 91617699 86 90 1 SMALL USER_CHARGES @ATOM 1 O1 7.4911 3.1414 1.5233 O.3 1 noname -0.3811 2 O2 -7.6461 5.7455 3.4098 O.3 1 noname -0.3786 3 O3 2.7787 5.2948 -2.8166 O.2 1 noname -0.2958 4 O4 -2.1580 5.2334 -3.0330 O.2 1 noname -0.2925 5 N1 3.6077 2.3272 1.2947 N.3 1 noname -0.1318 6 N2 -5.1385 5.1408 4.6250 N.3 1 noname -0.2944 7 N3 0.5216 5.0323 -3.0432 N.3 1 noname -0.0745 8 N4 -3.2083 5.9257 -4.7666 N.3 1 noname 0.0084 9 C1 4.5250 3.2062 2.0640 C.3 1 noname 0.0188 10 C2 5.4989 2.5021 3.0800 C.3 1 noname -0.0134 11 C3 5.2891 4.1327 1.0618 C.3 1 noname -0.0134 12 C4 7.0079 2.8123 2.8424 C.3 1 noname 0.0482 13 C5 6.5485 3.4623 0.5095 C.3 1 noname 0.0482 14 C6 2.5219 2.9764 0.7066 C.2 1 noname -0.0224 15 C7 3.9400 0.9716 0.8366 C.3 1 noname 0.0006 16 C8 2.5208 3.3300 -0.6693 C.2 1 noname -0.0224 17 C9 1.4578 3.4283 1.5547 C.2 1 noname -0.0391 18 C10 2.7867 0.0389 0.3448 C.3 1 noname -0.0520 19 C11 0.3826 4.3217 1.1685 C.2 1 noname -0.0392 20 C12 1.5868 4.3078 -1.0805 C.2 1 noname -0.0184 21 C13 0.5344 4.7201 -0.2063 C.2 1 noname -0.0369 22 C14 3.4746 2.7387 -1.6638 C.3 1 noname 0.0109 23 C15 -0.7510 4.8411 2.1062 C.2 1 noname -0.0399 24 C16 -4.1103 6.2053 4.5181 C.3 1 noname 0.0236 25 C17 -6.1766 5.7487 5.5138 C.3 1 noname 0.0222 26 C18 -5.5548 4.5120 3.3079 C.3 1 noname 0.0222 27 C19 -2.9044 5.8218 3.7740 C.2 1 noname -0.0470 28 C20 1.6659 4.9200 -2.3516 C.2 1 noname 0.0124 29 C21 -1.7384 5.7550 1.6363 C.2 1 noname -0.0448 30 C22 -0.8813 4.4750 3.4786 C.2 1 noname -0.0448 31 C23 -7.0892 4.4485 3.0713 C.3 1 noname 0.0595 32 C24 -7.4741 6.2286 4.7815 C.3 1 noname 0.0595 33 C25 -2.7830 6.2540 2.4359 C.2 1 noname -0.0485 34 C26 -1.9311 4.9432 4.3064 C.2 1 noname -0.0485 35 C27 0.4944 5.4029 -4.4058 C.3 1 noname 0.0333 36 C28 -0.8177 5.7439 -4.9773 C.2 1 noname 0.0437 37 C29 -0.8914 6.2155 -6.3249 C.2 1 noname -0.0088 38 C30 -2.0232 5.6168 -4.2158 C.2 1 noname 0.0427 39 C31 -2.1674 6.5270 -6.8443 C.2 1 noname -0.0408 40 C32 -3.3185 6.3691 -6.0361 C.2 1 noname -0.0849 41 C33 0.2695 6.4179 -7.2488 C.3 1 noname -0.0392 42 C34 -4.6651 6.6696 -6.5183 C.3 1 noname -0.0293 43 H1 3.9351 3.8948 2.6945 H 1 noname 0.0472 44 H2 5.2398 2.7806 4.1063 H 1 noname 0.0306 45 H3 4.7145 4.4267 0.2056 H 1 noname 0.0306 46 H4 5.5883 5.0544 1.5305 H 1 noname 0.0306 47 H5 5.3576 1.4319 3.1177 H 1 noname 0.0306 48 H6 7.2439 3.6686 3.4686 H 1 noname 0.0566 49 H7 7.5835 1.9620 3.1961 H 1 noname 0.0566 50 H8 6.3501 2.5637 -0.0636 H 1 noname 0.0566 51 H9 7.0485 4.1458 -0.1680 H 1 noname 0.0566 52 H10 4.6549 1.1241 0.0084 H 1 noname 0.0432 53 H11 4.5004 0.3323 1.5596 H 1 noname 0.0432 54 H12 1.4792 3.1238 2.5338 H 1 noname 0.0645 55 H13 3.1811 -0.6276 -0.3916 H 1 noname 0.0243 56 H14 2.0017 0.5740 -0.1712 H 1 noname 0.0243 57 H15 2.3548 -0.5660 1.1049 H 1 noname 0.0243 58 H16 -0.1715 5.3590 -0.5826 H 1 noname 0.0637 59 H17 3.2332 1.7058 -1.9549 H 1 noname 0.0280 60 H18 3.5090 3.3682 -2.5530 H 1 noname 0.0280 61 H19 4.4524 2.6661 -1.1875 H 1 noname 0.0280 62 H20 -4.5514 7.0921 4.0630 H 1 noname 0.0481 63 H21 -3.8643 6.4481 5.5519 H 1 noname 0.0481 64 H22 -6.4430 5.0405 6.2984 H 1 noname 0.0454 65 H23 -5.7485 6.6108 6.0253 H 1 noname 0.0454 66 H24 -5.0820 5.0472 2.4843 H 1 noname 0.0454 67 H25 -5.1063 3.5225 3.2198 H 1 noname 0.0454 68 H26 -1.7431 6.0984 0.6815 H 1 noname 0.0629 69 H27 -0.2122 3.8483 3.9246 H 1 noname 0.0629 70 H28 -8.3475 5.9572 5.3746 H 1 noname 0.0579 71 H29 -7.4539 7.3161 4.7099 H 1 noname 0.0579 72 H30 -7.5251 3.6862 3.7170 H 1 noname 0.0579 73 H31 -7.2865 4.1826 2.0328 H 1 noname 0.0579 74 H32 -3.4624 6.8933 2.0214 H 1 noname 0.0626 75 H33 -1.9931 4.6264 5.2768 H 1 noname 0.0626 76 H34 -0.2971 4.7665 -2.6099 H 1 noname 0.1317 77 H35 1.1884 6.2267 -4.5722 H 1 noname 0.0485 78 H36 0.9838 4.6417 -5.0133 H 1 noname 0.0485 79 H37 -2.2627 6.8666 -7.8050 H 1 noname 0.0638 80 H38 -4.0058 5.8228 -4.2285 H 1 noname 0.1371 81 H39 0.9558 7.1457 -6.8160 H 1 noname 0.0280 82 H40 -0.0908 6.7850 -8.2099 H 1 noname 0.0280 83 H41 0.7884 5.4703 -7.3932 H 1 noname 0.0280 84 H42 -4.7213 7.7186 -6.8088 H 1 noname 0.0290 85 H43 -5.3871 6.4728 -5.7257 H 1 noname 0.0290 86 H44 -4.8911 6.0413 -7.3799 H 1 noname 0.0290 @BOND 1 1 12 1 2 1 13 1 3 2 31 1 4 2 32 1 5 3 28 2 6 4 38 2 7 5 9 1 8 5 14 1 9 5 15 1 10 6 24 1 11 6 25 1 12 6 26 1 13 7 28 1 14 7 35 1 15 7 76 1 16 8 38 1 17 8 40 1 18 8 80 1 19 9 10 1 20 9 11 1 21 9 43 1 22 10 12 1 23 10 44 1 24 10 47 1 25 11 13 1 26 11 45 1 27 11 46 1 28 12 48 1 29 12 49 1 30 13 50 1 31 13 51 1 32 14 16 1 33 14 17 2 34 15 18 1 35 15 52 1 36 15 53 1 37 16 20 2 38 16 22 1 39 17 19 1 40 17 54 1 41 18 55 1 42 18 56 1 43 18 57 1 44 19 21 2 45 19 23 1 46 20 21 1 47 20 28 1 48 21 58 1 49 22 59 1 50 22 60 1 51 22 61 1 52 23 29 2 53 23 30 1 54 24 27 1 55 24 62 1 56 24 63 1 57 25 32 1 58 25 64 1 59 25 65 1 60 26 31 1 61 26 66 1 62 26 67 1 63 27 33 2 64 27 34 1 65 29 33 1 66 29 68 1 67 30 34 2 68 30 69 1 69 31 72 1 70 31 73 1 71 32 70 1 72 32 71 1 73 33 74 1 74 34 75 1 75 35 36 1 76 35 77 1 77 35 78 1 78 36 37 2 79 36 38 1 80 37 39 1 81 37 41 1 82 39 40 2 83 39 79 1 84 40 42 1 85 41 81 1 86 41 82 1 87 41 83 1 88 42 84 1 89 42 85 1 90 42 86 1 @SUBSTRUCTURE 1 noname 1