@MOLECULE 76956990 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 -5.2343 0.6468 -0.8900 O.3 1 noname -0.1960 2 O2 -7.5517 -0.8974 0.1260 O.2 1 noname -0.2773 3 O3 -7.1608 -2.4868 -2.3412 O.3 1 noname -0.2014 4 O4 -5.9173 2.5672 -1.8690 O.2 1 noname -0.2532 5 O5 2.1311 2.4448 -2.9551 O.2 1 noname -0.3034 6 O6 -8.0076 -3.3817 -4.1810 O.2 1 noname -0.2538 7 C1 -3.8317 -1.3976 -0.1992 C.3 1 noname 0.0079 8 C2 -2.7469 -0.5333 0.5159 C.3 1 noname -0.0292 9 C3 -1.2816 -1.1027 0.3199 C.3 1 noname -0.0336 10 C4 -5.1486 -0.5151 0.0104 C.3 1 noname 0.1464 11 C5 -1.0383 -1.0433 -1.2623 C.3 1 noname -0.0256 12 C6 -3.4077 -0.2157 1.8735 C.3 1 noname -0.0437 13 C7 -3.4783 -1.6240 -1.7091 C.3 1 noname -0.0440 14 C8 -4.8613 0.0969 1.4500 C.3 1 noname -0.0062 15 C9 -2.0138 -1.9992 -2.0246 C.3 1 noname -0.0484 16 C10 0.4620 -1.0936 -1.7628 C.3 1 noname 0.0103 17 C11 -0.2240 -0.3095 1.1468 C.3 1 noname -0.0460 18 C12 -3.8418 -2.8577 0.4400 C.3 1 noname -0.0561 19 C13 1.2204 -0.4639 0.6197 C.3 1 noname -0.0304 20 C14 1.2076 -0.1836 -0.8247 C.2 1 noname -0.0295 21 C15 -6.4317 -1.2655 -0.2894 C.2 1 noname 0.1757 22 C16 -5.8277 -0.3048 2.5562 C.3 1 noname -0.0593 23 C17 1.1234 -2.5105 -1.7892 C.3 1 noname -0.0520 24 C18 0.4573 -0.5991 -3.1730 C.2 1 noname -0.0395 25 C19 1.7636 0.9558 -1.2624 C.2 1 noname 0.0214 26 C20 -6.4890 -2.4973 -1.0887 C.3 1 noname 0.1179 27 C21 0.9921 0.5695 -3.5212 C.2 1 noname 0.0163 28 C22 -6.1195 1.7308 -0.9605 C.2 1 noname 0.1441 29 C23 1.6528 1.3551 -2.5903 C.2 1 noname 0.0640 30 C24 -7.1895 2.0554 0.0203 C.3 1 noname 0.0309 31 C25 -8.6671 1.8720 -0.3760 C.3 1 noname -0.0560 32 C26 -7.4883 -3.6013 -3.0695 C.2 1 noname 0.1420 33 C27 -7.3629 -5.0131 -2.6593 C.3 1 noname 0.0308 34 C28 -5.9833 -5.5398 -3.0592 C.3 1 noname -0.0560 35 H1 -2.6929 0.4730 0.0799 H 1 noname 0.0312 36 H2 -1.2068 -2.1397 0.6764 H 1 noname 0.0309 37 H3 -1.3502 -0.0323 -1.5727 H 1 noname 0.0317 38 H4 -3.3957 -1.1071 2.5008 H 1 noname 0.0273 39 H5 -2.9253 0.5983 2.4147 H 1 noname 0.0273 40 H6 -4.1449 -2.3771 -2.1293 H 1 noname 0.0273 41 H7 -3.6367 -0.6581 -2.1887 H 1 noname 0.0273 42 H8 -4.8682 1.1796 1.4206 H 1 noname 0.0334 43 H9 -1.8281 -3.0283 -1.7173 H 1 noname 0.0270 44 H10 -1.8481 -1.9489 -3.1008 H 1 noname 0.0270 45 H11 -0.4936 0.7465 1.1638 H 1 noname 0.0273 46 H12 -0.2689 -0.6156 2.1920 H 1 noname 0.0273 47 H13 -4.5981 -3.4662 -0.0559 H 1 noname 0.0237 48 H14 -4.0718 -2.7874 1.5031 H 1 noname 0.0237 49 H15 -2.8624 -3.3181 0.3098 H 1 noname 0.0237 50 H16 1.5616 -1.4852 0.7885 H 1 noname 0.0313 51 H17 1.8306 0.2548 1.1667 H 1 noname 0.0313 52 H18 -5.5306 0.1733 3.4896 H 1 noname 0.0234 53 H19 -6.8362 0.0122 2.2905 H 1 noname 0.0234 54 H20 -5.8081 -1.3876 2.6803 H 1 noname 0.0234 55 H21 2.1492 -2.4260 -2.1480 H 1 noname 0.0242 56 H22 0.5582 -3.1629 -2.4549 H 1 noname 0.0242 57 H23 1.1237 -2.9302 -0.7833 H 1 noname 0.0242 58 H24 -0.0227 -1.1161 -3.8873 H 1 noname 0.0586 59 H25 2.2463 1.5780 -0.6436 H 1 noname 0.0663 60 H26 -6.8765 -3.3108 -0.4753 H 1 noname 0.0657 61 H27 -5.4642 -2.7516 -1.3592 H 1 noname 0.0657 62 H28 0.9063 0.8946 -4.4599 H 1 noname 0.0660 63 H29 -7.0383 3.0651 0.4021 H 1 noname 0.0369 64 H30 -7.0718 1.3341 0.8290 H 1 noname 0.0369 65 H31 -9.3056 2.1563 0.4604 H 1 noname 0.0236 66 H32 -8.8934 2.5019 -1.2363 H 1 noname 0.0236 67 H33 -8.8477 0.8281 -0.6325 H 1 noname 0.0236 68 H34 -8.1345 -5.6046 -3.1521 H 1 noname 0.0369 69 H35 -7.4817 -5.0894 -1.5784 H 1 noname 0.0369 70 H36 -5.8906 -6.5828 -2.7562 H 1 noname 0.0236 71 H37 -5.8645 -5.4636 -4.1400 H 1 noname 0.0236 72 H38 -5.2117 -4.9484 -2.5663 H 1 noname 0.0236 @BOND 1 10 1 1 2 1 28 1 3 2 21 2 4 3 26 1 5 3 32 1 6 4 28 2 7 5 29 2 8 6 32 2 9 7 8 1 10 7 10 1 11 7 13 1 12 7 18 1 13 8 9 1 14 8 12 1 15 8 35 1 16 9 11 1 17 9 17 1 18 9 36 1 19 10 14 1 20 10 21 1 21 11 15 1 22 11 16 1 23 11 37 1 24 12 14 1 25 12 38 1 26 12 39 1 27 13 15 1 28 13 40 1 29 13 41 1 30 14 22 1 31 14 42 1 32 15 43 1 33 15 44 1 34 16 20 1 35 16 23 1 36 16 24 1 37 17 19 1 38 17 45 1 39 17 46 1 40 18 47 1 41 18 48 1 42 18 49 1 43 19 20 1 44 19 50 1 45 19 51 1 46 20 25 2 47 21 26 1 48 22 52 1 49 22 53 1 50 22 54 1 51 23 55 1 52 23 56 1 53 23 57 1 54 24 27 2 55 24 58 1 56 25 29 1 57 25 59 1 58 26 60 1 59 26 61 1 60 27 29 1 61 27 62 1 62 28 30 1 63 30 31 1 64 30 63 1 65 30 64 1 66 31 65 1 67 31 66 1 68 31 67 1 69 32 33 1 70 33 34 1 71 33 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 34 72 1 @SUBSTRUCTURE 1 noname 1