@MOLECULE 71300577 81 85 1 SMALL USER_CHARGES @ATOM 1 O1 1.9630 -3.7349 2.8545 O.3 1 noname -0.1930 2 O2 -0.7614 -2.3956 4.2208 O.3 1 noname -0.3747 3 O3 3.8410 -0.3054 2.0778 O.2 1 noname -0.2888 4 O4 0.2580 -5.0484 3.3382 O.2 1 noname -0.2403 5 O5 -1.2377 5.4541 -4.6903 O.3 1 noname -0.2748 6 O6 -1.5161 12.3353 -6.0705 O.2 1 noname -0.2919 7 O7 -4.1346 13.5937 -2.0169 O.2 1 noname -0.2913 8 O8 -2.5169 10.9607 1.8834 O.2 1 noname -0.2915 9 N1 1.9345 0.4359 1.0924 N.3 1 noname 0.0339 10 N2 -0.9412 1.6326 -0.6485 N.2 1 noname -0.2464 11 N3 -1.3848 10.1523 -5.4672 N.3 1 noname -0.0757 12 N4 -2.7299 12.5730 -3.4569 N.3 1 noname -0.0695 13 N5 -2.6480 12.0151 -0.0648 N.3 1 noname -0.0696 14 N6 0.3497 10.8429 1.2594 N.3 1 noname -0.3229 15 C1 0.5947 0.4236 0.9273 C.2 1 noname -0.0286 16 C2 2.5711 1.3631 0.2303 C.3 1 noname 0.0388 17 C3 0.4349 -1.4917 2.3932 C.2 1 noname 0.0195 18 C4 -0.3175 -2.7009 2.9058 C.3 1 noname 0.1753 19 C5 1.4526 1.8791 -0.5850 C.2 1 noname -0.0143 20 C6 0.2644 1.3120 -0.0903 C.2 1 noname 0.0173 21 C7 1.8543 -1.4300 2.5442 C.2 1 noname 0.0639 22 C8 -0.2070 -0.4701 1.6493 C.2 1 noname -0.0059 23 C9 2.5971 -0.4017 1.9259 C.2 1 noname 0.0569 24 C10 1.4749 2.7783 -1.6911 C.2 1 noname -0.0212 25 C11 -1.5606 -3.1337 2.0680 C.3 1 noname -0.0129 26 C12 2.5826 -2.5089 3.2316 C.3 1 noname 0.0869 27 C13 0.1933 3.1339 -2.2102 C.2 1 noname -0.0073 28 C14 0.6197 -3.8731 3.0629 C.2 1 noname 0.1604 29 C15 2.8573 3.2131 -2.1239 C.3 1 noname 0.0118 30 C16 -1.0096 2.5323 -1.6809 C.2 1 noname 0.0221 31 C17 -1.3184 -3.5715 0.6090 C.3 1 noname -0.0618 32 C18 0.0334 4.1109 -3.2143 C.2 1 noname -0.0041 33 C19 -2.2724 2.9055 -2.2214 C.2 1 noname -0.0021 34 C20 3.3056 4.0465 -3.3281 C.3 1 noname -0.0613 35 C21 -1.2032 4.5065 -3.7334 C.2 1 noname 0.0061 36 C22 -2.3633 3.8818 -3.2351 C.2 1 noname -0.0124 37 C23 -1.2129 6.7388 -4.0687 C.3 1 noname 0.0546 38 C24 -1.2275 7.7326 -5.2125 C.3 1 noname -0.0160 39 C25 -1.3328 9.0796 -4.5245 C.3 1 noname 0.0049 40 C26 -1.4679 11.4792 -5.1601 C.2 1 noname 0.0445 41 C27 -1.4566 12.0327 -3.8124 C.3 1 noname 0.0766 42 C28 -3.0479 13.0051 -2.2047 C.2 1 noname 0.0469 43 C29 -2.1694 12.9319 -1.0329 C.3 1 noname 0.0766 44 C30 -1.9192 11.6497 1.0313 C.2 1 noname 0.0466 45 C31 -0.5170 12.0179 1.3510 C.3 1 noname 0.0674 46 H1 2.9957 2.1754 0.8202 H 1 noname 0.0491 47 H2 3.4160 0.9692 -0.3346 H 1 noname 0.0491 48 H3 -1.2164 -0.4051 1.5564 H 1 noname 0.0644 49 H4 -2.3077 -2.3403 2.0901 H 1 noname 0.0302 50 H5 -1.9898 -3.9979 2.5750 H 1 noname 0.0302 51 H6 2.4972 -2.3753 4.3100 H 1 noname 0.0626 52 H7 3.6492 -2.4687 3.0109 H 1 noname 0.0626 53 H8 3.4393 3.4986 -1.2476 H 1 noname 0.0313 54 H9 3.3218 2.2452 -2.3120 H 1 noname 0.0313 55 H10 -2.2682 -3.8442 0.1490 H 1 noname 0.0232 56 H11 -0.8682 -2.7492 0.0529 H 1 noname 0.0232 57 H12 -0.6475 -4.4305 0.5940 H 1 noname 0.0232 58 H13 -1.3482 -1.6112 4.1937 H 1 noname 0.2120 59 H14 0.8109 4.6123 -3.5830 H 1 noname 0.0657 60 H15 -3.1438 2.4855 -1.8642 H 1 noname 0.0646 61 H16 4.3900 4.1556 -3.3110 H 1 noname 0.0234 62 H17 2.8406 5.0313 -3.2818 H 1 noname 0.0234 63 H18 3.0052 3.5458 -4.2485 H 1 noname 0.0234 64 H19 -3.2840 4.1845 -3.6235 H 1 noname 0.0650 65 H20 -2.1107 6.8674 -3.4642 H 1 noname 0.0572 66 H21 -0.3549 6.8699 -3.4094 H 1 noname 0.0572 67 H22 -2.1134 7.5677 -5.8258 H 1 noname 0.0303 68 H23 -0.3424 7.6675 -5.8453 H 1 noname 0.0303 69 H24 -2.2265 9.1002 -3.9009 H 1 noname 0.0433 70 H25 -0.4857 9.2679 -3.8648 H 1 noname 0.0433 71 H26 -1.3548 9.9275 -6.4065 H 1 noname 0.1310 72 H27 -1.1815 11.2532 -3.1018 H 1 noname 0.0529 73 H28 -0.7556 12.8617 -3.7160 H 1 noname 0.0529 74 H29 -3.3994 12.6836 -4.1589 H 1 noname 0.1315 75 H30 -2.0800 13.9210 -0.5836 H 1 noname 0.0529 76 H31 -1.1732 12.5753 -1.2946 H 1 noname 0.0529 77 H32 -3.5627 11.6732 -0.1731 H 1 noname 0.1315 78 H33 -0.4698 12.4263 2.3605 H 1 noname 0.0522 79 H34 -0.1471 12.7146 0.5988 H 1 noname 0.0522 80 H35 1.3107 11.1103 1.4816 H 1 noname 0.1188 81 H36 0.0318 10.1326 1.9219 H 1 noname 0.1188 @BOND 1 1 26 1 2 1 28 1 3 18 2 1 4 2 58 1 5 3 23 2 6 4 28 2 7 5 35 1 8 5 37 1 9 6 40 2 10 7 42 2 11 8 44 2 12 9 15 1 13 9 16 1 14 9 23 1 15 10 20 2 16 10 30 1 17 11 39 1 18 11 40 1 19 11 71 1 20 12 41 1 21 12 42 1 22 12 74 1 23 13 43 1 24 13 44 1 25 13 77 1 26 14 45 1 27 14 80 1 28 14 81 1 29 15 20 1 30 15 22 2 31 16 19 1 32 16 46 1 33 16 47 1 34 17 18 1 35 17 21 2 36 17 22 1 37 18 25 1 38 18 28 1 39 19 20 1 40 19 24 2 41 21 23 1 42 21 26 1 43 22 48 1 44 24 27 1 45 24 29 1 46 25 31 1 47 25 49 1 48 25 50 1 49 26 51 1 50 26 52 1 51 27 30 2 52 27 32 1 53 29 34 1 54 29 53 1 55 29 54 1 56 30 33 1 57 31 55 1 58 31 56 1 59 31 57 1 60 32 35 2 61 32 59 1 62 33 36 2 63 33 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 36 1 68 36 64 1 69 37 38 1 70 37 65 1 71 37 66 1 72 38 39 1 73 38 67 1 74 38 68 1 75 39 69 1 76 39 70 1 77 40 41 1 78 41 72 1 79 41 73 1 80 42 43 1 81 43 75 1 82 43 76 1 83 44 45 1 84 45 78 1 85 45 79 1 @SUBSTRUCTURE 1 noname 1