@MOLECULE 50314316 82 89 1 SMALL USER_CHARGES @ATOM 1 O1 6.2898 -5.4043 -5.0197 O.2 1 noname -0.2814 2 C1 5.4264 -6.2871 -4.8256 C.2 1 noname 0.1034 3 C2 5.4969 -7.6297 -4.3372 C.2 1 noname 0.0282 4 C3 4.0044 -6.3223 -5.0116 C.2 1 noname 0.0581 5 C4 4.2778 -8.3224 -4.5076 C.2 1 noname 0.0458 6 C5 6.5874 -8.2667 -3.7296 C.2 1 noname 0.0207 7 O2 3.3836 -7.5161 -5.1022 O.3 1 noname -0.1846 8 C6 3.3640 -5.1564 -5.0523 C.2 1 noname 0.0299 9 C7 4.0314 -9.6787 -4.0985 C.2 1 noname -0.0014 10 C8 6.3813 -9.6266 -3.3140 C.2 1 noname -0.0134 11 C9 2.0345 -4.9250 -5.2600 C.2 1 noname -0.0168 12 C10 5.1357 -10.3042 -3.4755 C.2 1 noname -0.0026 13 N1 7.3460 -10.4447 -2.7995 N.3 1 noname -0.1269 14 C11 1.4544 -3.6680 -5.2144 C.2 1 noname -0.0337 15 C12 1.0371 -5.8205 -5.6649 C.2 1 noname -0.0980 16 C13 8.6959 -10.2386 -3.1456 C.2 1 noname 0.1208 17 C14 1.8827 -2.3762 -4.7647 C.2 1 noname -0.0062 18 C15 0.1816 -3.8362 -5.7686 C.2 1 noname 0.0770 19 N2 -0.0784 -5.1352 -5.9683 N.3 1 noname -0.0242 20 O3 8.8940 -9.3849 -4.0369 O.2 1 noname -0.2543 21 N3 9.8434 -10.8479 -2.6391 N.3 1 noname -0.1180 22 N4 3.0143 -2.2065 -3.9790 N.3 1 noname -0.1279 23 C16 1.0412 -1.2614 -5.0880 C.2 1 noname -0.0626 24 N5 -0.5933 -2.7464 -6.0381 N.2 1 noname -0.2869 25 C17 -1.2986 -5.6829 -6.4148 C.3 1 noname -0.0597 26 C18 11.0826 -10.4483 -3.0659 C.2 1 noname 0.0128 27 C19 4.0116 -1.1886 -4.2659 C.3 1 noname 0.0038 28 C20 3.1907 -3.0345 -2.7929 C.3 1 noname 0.0038 29 C21 -0.1967 -1.4665 -5.7472 C.2 1 noname -0.0081 30 C22 12.1410 -11.2113 -2.5032 C.2 1 noname 0.0221 31 C23 11.4359 -9.3913 -3.9855 C.2 1 noname -0.0159 32 C24 4.0232 -0.1588 -3.0996 C.3 1 noname -0.0288 33 C25 3.6875 -2.3027 -1.5213 C.3 1 noname -0.0288 34 N6 13.4423 -10.9110 -2.8618 N.2 1 noname -0.2473 35 C26 12.7745 -9.0895 -4.3480 C.2 1 noname -0.0194 36 C27 4.1835 -0.8292 -1.6976 C.3 1 noname 0.0353 37 C28 13.7909 -9.8987 -3.7464 C.2 1 noname -0.0041 38 C29 3.4827 0.0519 -0.6295 C.2 1 noname 0.0449 39 O4 2.8235 1.0659 -0.9454 O.2 1 noname -0.2939 40 N7 3.6341 -0.3692 0.7859 N.3 1 noname -0.0655 41 C30 2.3727 -0.5929 1.5766 C.3 1 noname 0.0323 42 C31 4.9999 -0.7194 1.3257 C.3 1 noname 0.0323 43 C32 2.5841 -1.7491 2.6207 C.3 1 noname 0.0713 44 C33 4.8817 -1.8968 2.3560 C.3 1 noname 0.0713 45 O5 3.8465 -1.5449 3.3010 O.3 1 noname -0.3721 46 C34 2.8048 -3.1244 1.9608 C.3 1 noname -0.0229 47 C35 4.3357 -3.2149 1.7638 C.3 1 noname -0.0229 48 H1 7.5315 -7.7403 -3.5897 H 1 noname 0.0648 49 H2 4.0043 -4.2881 -4.8970 H 1 noname 0.0658 50 H3 3.0819 -10.1925 -4.2488 H 1 noname 0.0651 51 H4 5.0250 -11.3264 -3.1136 H 1 noname 0.0640 52 H5 7.0664 -11.1877 -2.1751 H 1 noname 0.1385 53 H6 1.1180 -6.9052 -5.7346 H 1 noname 0.0798 54 H7 9.7762 -11.5877 -1.9548 H 1 noname 0.1385 55 H8 1.3459 -0.2472 -4.8298 H 1 noname 0.0655 56 H9 -1.9099 -5.9572 -5.5550 H 1 noname 0.0436 57 H10 -1.8290 -4.9454 -7.0172 H 1 noname 0.0436 58 H11 -1.1002 -6.5693 -7.0172 H 1 noname 0.0436 59 H12 4.9708 -1.7063 -4.2696 H 1 noname 0.0435 60 H13 3.6642 -0.6783 -5.1643 H 1 noname 0.0435 61 H14 2.1874 -3.3978 -2.5707 H 1 noname 0.0435 62 H15 3.9751 -3.7374 -3.0736 H 1 noname 0.0435 63 H16 -0.8454 -0.6379 -6.0313 H 1 noname 0.0840 64 H17 11.9556 -12.0230 -1.7999 H 1 noname 0.0856 65 H18 10.6466 -8.7864 -4.4317 H 1 noname 0.0640 66 H19 4.9146 0.4510 -3.2470 H 1 noname 0.0287 67 H20 3.0378 0.3071 -3.1013 H 1 noname 0.0287 68 H21 2.8123 -2.2371 -0.8749 H 1 noname 0.0287 69 H22 4.5632 -2.8651 -1.1975 H 1 noname 0.0287 70 H23 13.0078 -8.2854 -5.0459 H 1 noname 0.0639 71 H24 5.2644 -0.8914 -1.5719 H 1 noname 0.0398 72 H25 14.8470 -9.7414 -3.9653 H 1 noname 0.0839 73 H26 2.2062 0.3264 2.1381 H 1 noname 0.0462 74 H27 1.6277 -0.9352 0.8582 H 1 noname 0.0462 75 H28 5.5738 -1.0880 0.4754 H 1 noname 0.0462 76 H29 5.3409 0.1590 1.8736 H 1 noname 0.0462 77 H30 1.7351 -1.7393 3.3042 H 1 noname 0.0616 78 H31 5.8624 -2.0384 2.8102 H 1 noname 0.0616 79 H32 2.5138 -3.8897 2.6803 H 1 noname 0.0294 80 H33 2.3411 -3.0989 0.9746 H 1 noname 0.0294 81 H34 4.5355 -3.2068 0.6923 H 1 noname 0.0294 82 H35 4.7037 -4.0349 2.3806 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 41 43 1 49 42 44 1 50 43 45 1 51 43 46 1 52 44 47 1 53 44 45 1 54 46 47 1 55 6 48 1 56 8 49 1 57 9 50 1 58 12 51 1 59 13 52 1 60 15 53 1 61 21 54 1 62 23 55 1 63 25 56 1 64 25 57 1 65 25 58 1 66 27 59 1 67 27 60 1 68 28 61 1 69 28 62 1 70 29 63 1 71 30 64 1 72 31 65 1 73 32 66 1 74 32 67 1 75 33 68 1 76 33 69 1 77 35 70 1 78 36 71 1 79 37 72 1 80 41 73 1 81 41 74 1 82 42 75 1 83 42 76 1 84 43 77 1 85 44 78 1 86 46 79 1 87 46 80 1 88 47 81 1 89 47 82 1 @SUBSTRUCTURE 1 noname 1