@MOLECULE DB04710 90 91 1 SMALL USER_CHARGES @ATOM 1 O1 -7.8391 -11.6737 -0.4769 O.2 1 noname -0.2958 2 C1 -6.7035 -11.3302 -0.0833 C.2 1 noname 0.0388 3 N1 -5.5149 -12.1139 0.2743 N.3 1 noname -0.0794 4 C2 -6.0972 -9.9648 0.1830 C.3 1 noname 0.0357 5 C3 -4.4153 -11.4708 -0.4630 C.3 1 noname 0.0034 6 C4 -4.8786 -10.0341 -0.7427 C.3 1 noname -0.0290 7 C5 -6.9752 -8.7026 0.2704 C.3 1 noname -0.0225 8 C6 -8.0954 -8.8859 1.3294 C.3 1 noname 0.0335 9 N2 -9.1931 -7.9235 1.2614 N.3 1 noname -0.0699 10 C7 -7.5562 -8.8192 2.7651 C.2 1 noname -0.0186 11 C8 -10.0379 -8.1459 0.0797 C.2 1 noname 0.0480 12 C9 -7.7037 -9.8600 3.5799 C.2 1 noname 0.0542 13 O2 -9.9268 -9.1070 -0.7118 O.2 1 noname -0.2903 14 C10 -11.0741 -7.0258 -0.0377 C.3 1 noname 0.0880 15 C11 -7.2259 -9.8008 4.8519 C.2 1 noname 0.0937 16 N3 -10.4125 -5.7159 0.0909 N.3 1 noname -0.0663 17 C12 -11.7028 -7.2260 -1.4332 C.3 1 noname -0.0265 18 O3 -7.3645 -10.7790 5.6177 O.2 1 noname -0.2612 19 O4 -6.6020 -8.6857 5.2874 O.3 1 noname -0.2100 20 C13 -11.3810 -4.6554 0.3863 C.2 1 noname 0.0494 21 C14 -12.7675 -6.1533 -1.6716 C.3 1 noname -0.0451 22 C15 -6.1032 -8.6239 6.6155 C.3 1 noname 0.0539 23 O5 -12.5945 -4.8686 0.5975 O.2 1 noname -0.2899 24 C16 -10.7479 -3.2512 0.4094 C.3 1 noname 0.0901 25 C17 -13.3907 -6.3517 -3.0547 C.3 1 noname -0.0627 26 C18 -13.8548 -6.2672 -0.6012 C.3 1 noname -0.0627 27 C19 -5.4468 -7.2621 6.8509 C.3 1 noname -0.0409 28 N4 -9.8652 -3.0118 -0.7415 N.3 1 noname -0.0663 29 C20 -11.9560 -2.2884 0.3785 C.3 1 noname -0.0227 30 C21 -8.9157 -1.9037 -0.4841 C.2 1 noname 0.0492 31 C22 -12.7684 -2.5303 -0.8952 C.3 1 noname -0.0608 32 C23 -11.4565 -0.8424 0.3980 C.3 1 noname -0.0608 33 O6 -8.7858 -1.3151 0.6109 O.2 1 noname -0.2901 34 C24 -8.1115 -1.5801 -1.7574 C.3 1 noname 0.0853 35 N5 -8.0677 -0.1295 -2.0336 N.3 1 noname -0.0581 36 C25 -6.6837 -2.0724 -1.4789 C.3 1 noname -0.0408 37 C26 -9.3033 0.3745 -2.6517 C.2 1 noname 0.0574 38 O7 -10.2598 -0.3517 -2.9985 O.2 1 noname -0.2817 39 C27 -9.2778 1.8219 -2.8109 C.2 1 noname 0.1035 40 N6 -8.2211 2.5396 -3.2289 N.2 1 noname -0.1225 41 C28 -10.3282 2.7081 -2.6051 C.2 1 noname 0.0659 42 O8 -8.5520 3.8017 -3.3034 O.3 1 noname -0.3066 43 C29 -9.8311 3.9654 -2.9391 C.2 1 noname 0.0996 44 C30 -10.5661 5.2263 -2.8996 C.3 1 noname 0.0590 45 H1 -5.4649 -12.9142 0.8884 H 1 noname 0.1309 46 H2 -5.8452 -9.8011 1.2308 H 1 noname 0.0398 47 H3 -3.5631 -11.4275 0.2151 H 1 noname 0.0433 48 H4 -4.3273 -11.9916 -1.4165 H 1 noname 0.0433 49 H5 -5.2198 -9.9701 -1.7759 H 1 noname 0.0287 50 H6 -4.1202 -9.3428 -0.3754 H 1 noname 0.0287 51 H7 -6.3291 -7.9035 0.6339 H 1 noname 0.0293 52 H8 -7.4710 -8.6057 -0.6955 H 1 noname 0.0293 53 H9 -8.5419 -9.8496 1.0842 H 1 noname 0.0514 54 H10 -9.3483 -7.1963 1.9449 H 1 noname 0.1316 55 H11 -7.0377 -7.9829 3.2339 H 1 noname 0.0594 56 H12 -8.2102 -10.7512 3.2095 H 1 noname 0.0683 57 H13 -11.8164 -7.0187 0.7604 H 1 noname 0.0566 58 H14 -9.4192 -5.5639 -0.0108 H 1 noname 0.1318 59 H15 -10.9142 -7.0506 -2.1649 H 1 noname 0.0290 60 H16 -12.2238 -8.1832 -1.4123 H 1 noname 0.0290 61 H17 -12.3073 -5.1666 -1.6185 H 1 noname 0.0298 62 H18 -6.9804 -8.6918 7.2590 H 1 noname 0.0570 63 H19 -5.3268 -9.3870 6.6702 H 1 noname 0.0570 64 H20 -10.0750 -3.1093 1.2552 H 1 noname 0.0569 65 H21 -13.4839 -7.4178 -3.2617 H 1 noname 0.0233 66 H22 -14.3775 -5.8893 -3.0783 H 1 noname 0.0233 67 H23 -12.7546 -5.8893 -3.8095 H 1 noname 0.0233 68 H24 -13.3979 -6.2194 0.3873 H 1 noname 0.0233 69 H25 -14.5632 -5.4466 -0.7141 H 1 noname 0.0233 70 H26 -14.3778 -7.2169 -0.7141 H 1 noname 0.0233 71 H27 -5.3596 -7.0811 7.9223 H 1 noname 0.0254 72 H28 -4.4549 -7.2539 6.3991 H 1 noname 0.0254 73 H29 -6.0584 -6.4810 6.3991 H 1 noname 0.0254 74 H30 -9.9060 -3.5415 -1.6005 H 1 noname 0.1319 75 H31 -12.5917 -2.4599 1.2472 H 1 noname 0.0318 76 H32 -12.8740 -3.6025 -1.0608 H 1 noname 0.0234 77 H33 -13.7553 -2.0803 -0.7876 H 1 noname 0.0234 78 H34 -12.2546 -2.0803 -1.7448 H 1 noname 0.0234 79 H35 -11.3421 -0.5114 1.4302 H 1 noname 0.0234 80 H36 -10.4945 -0.7834 -0.1112 H 1 noname 0.0234 81 H37 -12.1769 -0.2023 -0.1112 H 1 noname 0.0234 82 H38 -8.5740 -2.0198 -2.6411 H 1 noname 0.0563 83 H39 -7.2738 0.4578 -1.8215 H 1 noname 0.1322 84 H40 -6.5221 -2.1281 -0.4024 H 1 noname 0.0251 85 H41 -6.5479 -3.0606 -1.9183 H 1 noname 0.0251 86 H42 -5.9677 -1.3778 -1.9183 H 1 noname 0.0251 87 H43 -11.3320 2.4673 -2.2551 H 1 noname 0.0672 88 H44 -10.7351 5.5160 -1.8625 H 1 noname 0.0301 89 H45 -9.9872 6.0003 -3.4034 H 1 noname 0.0301 90 H46 -11.5249 5.1038 -3.4034 H 1 noname 0.0301 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 1 22 19 22 1 23 20 23 2 24 20 24 1 25 21 25 1 26 21 26 1 27 22 27 1 28 24 28 1 29 24 29 1 30 28 30 1 31 29 31 1 32 29 32 1 33 30 33 2 34 30 34 1 35 34 35 1 36 34 36 1 37 35 37 1 38 37 38 2 39 37 39 1 40 39 40 2 41 39 41 1 42 40 42 1 43 41 43 2 44 42 43 1 45 43 44 1 46 3 45 1 47 4 46 1 48 5 47 1 49 5 48 1 50 6 49 1 51 6 50 1 52 7 51 1 53 7 52 1 54 8 53 1 55 9 54 1 56 10 55 1 57 12 56 1 58 14 57 1 59 16 58 1 60 17 59 1 61 17 60 1 62 21 61 1 63 22 62 1 64 22 63 1 65 24 64 1 66 25 65 1 67 25 66 1 68 25 67 1 69 26 68 1 70 26 69 1 71 26 70 1 72 27 71 1 73 27 72 1 74 27 73 1 75 28 74 1 76 29 75 1 77 31 76 1 78 31 77 1 79 31 78 1 80 32 79 1 81 32 80 1 82 32 81 1 83 34 82 1 84 35 83 1 85 36 84 1 86 36 85 1 87 36 86 1 88 41 87 1 89 44 88 1 90 44 89 1 91 44 90 1 @SUBSTRUCTURE 1 noname 1