@MOLECULE 71587823 81 84 1 SMALL USER_CHARGES @ATOM 1 O1 0.9484 0.3121 -1.0278 O.3 1 noname -0.2563 2 O2 -2.5998 -0.6252 -4.2226 O.3 1 noname -0.2698 3 O3 1.7974 -2.6253 -4.7697 O.3 1 noname -0.2672 4 O4 -1.1735 -1.9084 -8.8318 O.3 1 noname -0.2725 5 O5 0.5240 1.1708 -5.2373 O.3 1 noname -0.2682 6 O6 0.7641 2.4182 -9.9023 O.3 1 noname -0.2686 7 O7 2.7957 -1.6205 -0.9028 O.2 1 noname -0.2950 8 O8 1.0224 3.6794 -6.3047 O.2 1 noname -0.2929 9 C1 0.4460 1.6820 -0.9462 C.3 1 noname 0.0878 10 C2 -0.8658 -0.2427 -2.5435 C.2 1 noname 0.0096 11 C3 -0.3323 -1.5042 -4.5506 C.2 1 noname 0.0037 12 C4 0.4324 -0.5101 -2.0320 C.2 1 noname 0.0506 13 C5 -0.5433 -1.6038 -6.0398 C.3 1 noname 0.0711 14 C6 -1.3137 -0.8554 -3.7480 C.2 1 noname 0.0339 15 C7 1.2881 -1.4420 -2.6769 C.2 1 noname 0.0230 16 C8 0.8911 -1.9502 -3.9609 C.2 1 noname 0.0453 17 C9 -0.9840 1.7607 -1.2425 C.2 1 noname -0.0461 18 C10 -0.1286 -0.4902 -7.0097 C.2 1 noname -0.0014 19 C11 -1.5907 0.8115 -1.9766 C.2 1 noname -0.0237 20 C12 1.1920 2.7877 -1.7197 C.3 1 noname -0.0319 21 C13 0.7906 2.1197 0.4792 C.3 1 noname -0.0319 22 C14 -0.4927 -0.7439 -8.3991 C.2 1 noname 0.0228 23 C15 0.4560 0.7788 -6.5905 C.2 1 noname 0.0397 24 C16 -0.1526 0.2422 -9.3782 C.2 1 noname -0.0036 25 C17 0.8324 1.7096 -7.6146 C.2 1 noname 0.0162 26 C18 2.6144 -1.5991 -2.1476 C.2 1 noname 0.0811 27 C19 0.4815 1.4495 -8.9728 C.2 1 noname 0.0379 28 C20 -0.3958 0.0276 -10.8389 C.3 1 noname 0.0196 29 C21 1.4295 2.9639 -7.2472 C.2 1 noname 0.1131 30 C22 3.7365 -1.6441 -2.9702 C.2 1 noname 0.0320 31 C23 -3.5473 -1.6233 -3.7963 C.3 1 noname 0.0423 32 C24 1.9374 -4.0388 -4.5531 C.3 1 noname 0.0423 33 C25 2.6124 3.5587 -7.8684 C.3 1 noname -0.0008 34 C26 -2.6185 -1.8035 -8.8747 C.3 1 noname 0.0423 35 C27 1.8171 1.0893 -4.6047 C.3 1 noname 0.0423 36 C28 4.8606 -2.2941 -2.6234 C.2 1 noname -0.0221 37 C29 -0.3366 3.3092 -10.0071 C.3 1 noname 0.0423 38 C30 5.9175 -2.6672 -3.4589 C.2 1 noname -0.0447 39 C31 7.1311 -3.1173 -2.8773 C.2 1 noname -0.0503 40 C32 5.7923 -2.7250 -4.8709 C.2 1 noname -0.0503 41 C33 8.1933 -3.5699 -3.6798 C.2 1 noname -0.0588 42 C34 6.8573 -3.1695 -5.6718 C.2 1 noname -0.0588 43 C35 8.0614 -3.5810 -5.0782 C.2 1 noname -0.0613 44 H1 -1.5735 -1.8967 -6.2420 H 1 noname 0.0369 45 H2 0.0642 -2.4373 -6.3926 H 1 noname 0.0369 46 H3 -1.5191 2.5483 -0.9464 H 1 noname 0.0606 47 H4 -2.5536 0.9309 -2.1779 H 1 noname 0.0628 48 H5 0.6952 3.7440 -1.5562 H 1 noname 0.0263 49 H6 1.1872 2.5530 -2.7841 H 1 noname 0.0263 50 H7 2.2212 2.8477 -1.3656 H 1 noname 0.0263 51 H8 0.4503 3.1431 0.6373 H 1 noname 0.0263 52 H9 0.2971 1.4586 1.1916 H 1 noname 0.0263 53 H10 1.8698 2.0692 0.6239 H 1 noname 0.0263 54 H11 -1.4608 -0.1281 -11.0109 H 1 noname 0.0281 55 H12 -0.0621 0.9034 -11.3954 H 1 noname 0.0281 56 H13 0.1584 -0.8490 -11.1746 H 1 noname 0.0281 57 H14 3.6719 -1.2192 -3.8691 H 1 noname 0.0663 58 H15 -4.5315 -1.3859 -4.2001 H 1 noname 0.0535 59 H16 -3.5951 -1.6373 -2.7074 H 1 noname 0.0535 60 H17 -3.2322 -2.6018 -4.1587 H 1 noname 0.0535 61 H18 2.6738 -4.4418 -5.2483 H 1 noname 0.0535 62 H19 0.9773 -4.5283 -4.7167 H 1 noname 0.0535 63 H20 2.2672 -4.2187 -3.5299 H 1 noname 0.0535 64 H21 2.3614 4.5460 -8.2563 H 1 noname 0.0313 65 H22 2.9522 2.9228 -8.6858 H 1 noname 0.0313 66 H23 3.4051 3.6508 -7.1260 H 1 noname 0.0313 67 H24 -3.0413 -2.7475 -9.2184 H 1 noname 0.0535 68 H25 -2.9962 -1.5779 -7.8774 H 1 noname 0.0535 69 H26 -2.9047 -1.0060 -9.5605 H 1 noname 0.0535 70 H27 1.7359 1.4175 -3.5684 H 1 noname 0.0535 71 H28 2.1710 0.0588 -4.6327 H 1 noname 0.0535 72 H29 2.5219 1.7301 -5.1346 H 1 noname 0.0535 73 H30 4.9281 -2.5845 -1.6769 H 1 noname 0.0630 74 H31 -0.1120 4.0788 -10.7456 H 1 noname 0.0535 75 H32 -1.2234 2.7563 -10.3167 H 1 noname 0.0535 76 H33 -0.5192 3.7765 -9.0394 H 1 noname 0.0535 77 H34 7.2451 -3.1413 -1.8599 H 1 noname 0.0628 78 H35 4.9167 -2.4798 -5.3356 H 1 noname 0.0628 79 H36 9.0578 -3.8966 -3.2473 H 1 noname 0.0622 80 H37 6.7484 -3.2022 -6.6856 H 1 noname 0.0622 81 H38 8.8382 -3.8955 -5.6639 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 12 1 3 2 14 1 4 2 31 1 5 3 16 1 6 3 32 1 7 4 22 1 8 4 34 1 9 5 23 1 10 5 35 1 11 6 27 1 12 6 37 1 13 7 26 2 14 8 29 2 15 9 17 1 16 9 20 1 17 9 21 1 18 10 12 2 19 10 14 1 20 10 19 1 21 11 13 1 22 11 14 2 23 11 16 1 24 12 15 1 25 13 18 1 26 13 44 1 27 13 45 1 28 15 16 2 29 15 26 1 30 17 19 2 31 17 46 1 32 18 22 1 33 18 23 2 34 19 47 1 35 20 48 1 36 20 49 1 37 20 50 1 38 21 51 1 39 21 52 1 40 21 53 1 41 22 24 2 42 23 25 1 43 24 27 1 44 24 28 1 45 25 27 2 46 25 29 1 47 26 30 1 48 28 54 1 49 28 55 1 50 28 56 1 51 29 33 1 52 30 36 2 53 30 57 1 54 31 58 1 55 31 59 1 56 31 60 1 57 32 61 1 58 32 62 1 59 32 63 1 60 33 64 1 61 33 65 1 62 33 66 1 63 34 67 1 64 34 68 1 65 34 69 1 66 35 70 1 67 35 71 1 68 35 72 1 69 36 38 1 70 36 73 1 71 37 74 1 72 37 75 1 73 37 76 1 74 38 39 2 75 38 40 1 76 39 41 1 77 39 77 1 78 40 42 2 79 40 78 1 80 41 43 2 81 41 79 1 82 42 43 1 83 42 80 1 84 43 81 1 @SUBSTRUCTURE 1 noname 1