@MOLECULE 99574691 78 81 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1883 -0.4809 3.0451 O.3 1 noname -0.3769 2 O2 -3.0859 0.4683 -3.2700 O.3 1 noname -0.3927 3 C1 4.1586 0.1553 1.1058 C.3 1 noname -0.0262 4 C2 2.7837 -0.5691 1.4283 C.3 1 noname -0.0298 5 C3 1.4723 0.3343 1.3365 C.3 1 noname -0.0043 6 C4 1.4559 0.8734 -0.1615 C.3 1 noname -0.0263 7 C5 5.0014 -1.1520 0.8891 C.3 1 noname -0.0331 8 C6 4.0828 0.9846 -0.2120 C.3 1 noname -0.0470 9 C7 0.0748 1.4553 -0.6849 C.3 1 noname -0.0081 10 C8 3.1362 -1.6650 2.4611 C.3 1 noname -0.0492 11 C9 2.7586 1.7489 -0.4168 C.3 1 noname -0.0487 12 C10 4.5774 -2.1048 2.0332 C.3 1 noname -0.0493 13 C11 0.1765 -0.4796 1.6659 C.3 1 noname 0.0790 14 C12 6.5095 -1.1267 0.6467 C.3 1 noname -0.0409 15 C13 4.5955 1.1397 2.2697 C.3 1 noname -0.0591 16 C14 -1.0573 0.5950 -0.2116 C.2 1 noname -0.0603 17 C15 0.0341 1.6674 -2.2621 C.3 1 noname -0.0414 18 C16 -0.9805 -0.2160 0.8559 C.2 1 noname -0.0582 19 C17 -0.1696 2.8928 -0.1579 C.3 1 noname -0.0556 20 C18 -2.3173 0.4385 -0.9546 C.3 1 noname -0.0051 21 C19 -0.6527 0.5264 -3.0711 C.3 1 noname -0.0258 22 C20 6.8089 -0.3228 -0.6202 C.3 1 noname -0.0504 23 C21 -2.0098 0.0537 -2.4414 C.3 1 noname 0.0579 24 C22 7.2072 -0.4740 1.8417 C.3 1 noname -0.0622 25 C23 8.3193 -0.2974 -0.8630 C.3 1 noname -0.0528 26 C24 -0.4189 0.8527 3.4750 C.3 1 noname 0.0364 27 C25 8.6188 0.5065 -2.1299 C.3 1 noname -0.0509 28 C26 10.1292 0.5318 -2.3727 C.3 1 noname -0.0471 29 C27 10.4287 1.3357 -3.6396 C.3 1 noname -0.0628 30 C28 10.8270 1.1845 -1.1777 C.3 1 noname -0.0628 31 H1 2.5838 -1.2778 0.6176 H 1 noname 0.0312 32 H2 1.5092 1.1759 2.0462 H 1 noname 0.0339 33 H3 1.5506 -0.0089 -0.7908 H 1 noname 0.0315 34 H4 4.6485 -1.6164 -0.0466 H 1 noname 0.0311 35 H5 4.2593 0.3288 -1.0646 H 1 noname 0.0272 36 H6 4.9148 1.6879 -0.2447 H 1 noname 0.0272 37 H7 2.4512 -2.5053 2.3475 H 1 noname 0.0270 38 H8 3.1659 -1.2318 3.4609 H 1 noname 0.0270 39 H9 2.7284 2.1595 -1.4260 H 1 noname 0.0270 40 H10 2.7083 2.5810 0.2855 H 1 noname 0.0270 41 H11 4.5494 -3.1290 1.6614 H 1 noname 0.0270 42 H12 5.2525 -1.9613 2.8769 H 1 noname 0.0270 43 H13 0.3331 -1.5175 1.4025 H 1 noname 0.0651 44 H14 6.8750 -2.1463 0.5249 H 1 noname 0.0303 45 H15 5.5412 1.6144 2.0082 H 1 noname 0.0236 46 H16 3.8305 1.9042 2.4053 H 1 noname 0.0236 47 H17 4.7151 0.5771 3.1956 H 1 noname 0.0236 48 H18 -0.4515 2.6166 -2.4886 H 1 noname 0.0276 49 H19 1.0511 1.8032 -2.6301 H 1 noname 0.0276 50 H20 -1.8139 -0.6843 1.1135 H 1 noname 0.0602 51 H21 -1.1237 3.2607 -0.5352 H 1 noname 0.0239 52 H22 -0.1897 2.8817 0.9319 H 1 noname 0.0239 53 H23 0.6329 3.5464 -0.4998 H 1 noname 0.0239 54 H24 -2.9165 -0.3462 -0.4927 H 1 noname 0.0339 55 H25 -2.8043 1.4129 -0.9936 H 1 noname 0.0339 56 H26 -0.8236 0.8591 -4.0950 H 1 noname 0.0293 57 H27 0.0212 -0.3294 -3.0324 H 1 noname 0.0293 58 H28 6.3118 -0.7877 -1.4716 H 1 noname 0.0269 59 H29 6.4434 0.6969 -0.4984 H 1 noname 0.0269 60 H30 -1.9759 -1.0342 -2.4995 H 1 noname 0.0603 61 H31 8.2833 -0.4560 1.6687 H 1 noname 0.0233 62 H32 6.8417 0.5456 1.9635 H 1 noname 0.0233 63 H33 6.9939 -1.0467 2.7442 H 1 noname 0.0233 64 H34 8.6849 -1.3170 -0.9848 H 1 noname 0.0267 65 H35 8.8164 0.1675 -0.0117 H 1 noname 0.0267 66 H36 -0.6976 0.8517 4.5287 H 1 noname 0.0529 67 H37 -1.2253 1.2899 2.8863 H 1 noname 0.0529 68 H38 0.4893 1.4401 3.3399 H 1 noname 0.0529 69 H39 -3.9104 0.0240 -2.9814 H 1 noname 0.2104 70 H40 8.1217 0.0415 -2.9812 H 1 noname 0.0269 71 H41 8.2532 1.5261 -2.0081 H 1 noname 0.0269 72 H42 10.4948 -0.4878 -2.4945 H 1 noname 0.0297 73 H43 11.5047 1.3538 -3.8125 H 1 noname 0.0233 74 H44 9.9316 0.8708 -4.4909 H 1 noname 0.0233 75 H45 10.0631 2.3553 -3.5178 H 1 noname 0.0233 76 H46 11.9030 1.2025 -1.3507 H 1 noname 0.0233 77 H47 10.4614 2.2041 -1.0559 H 1 noname 0.0233 78 H48 10.6136 0.6118 -0.2751 H 1 noname 0.0233 @BOND 1 13 1 1 2 1 26 1 3 23 2 1 4 2 69 1 5 3 4 1 6 3 7 1 7 3 8 1 8 3 15 1 9 4 5 1 10 4 10 1 11 4 31 1 12 5 6 1 13 5 13 1 14 5 32 1 15 6 9 1 16 6 11 1 17 6 33 1 18 7 12 1 19 7 14 1 20 7 34 1 21 8 11 1 22 8 35 1 23 8 36 1 24 9 16 1 25 9 17 1 26 9 19 1 27 10 12 1 28 10 37 1 29 10 38 1 30 11 39 1 31 11 40 1 32 12 41 1 33 12 42 1 34 13 18 1 35 13 43 1 36 14 22 1 37 14 24 1 38 14 44 1 39 15 45 1 40 15 46 1 41 15 47 1 42 16 18 2 43 16 20 1 44 17 21 1 45 17 48 1 46 17 49 1 47 18 50 1 48 19 51 1 49 19 52 1 50 19 53 1 51 20 23 1 52 20 54 1 53 20 55 1 54 21 23 1 55 21 56 1 56 21 57 1 57 22 25 1 58 22 58 1 59 22 59 1 60 23 60 1 61 24 61 1 62 24 62 1 63 24 63 1 64 25 27 1 65 25 64 1 66 25 65 1 67 26 66 1 68 26 67 1 69 26 68 1 70 27 28 1 71 27 70 1 72 27 71 1 73 28 29 1 74 28 30 1 75 28 72 1 76 29 73 1 77 29 74 1 78 29 75 1 79 30 76 1 80 30 77 1 81 30 78 1 @SUBSTRUCTURE 1 noname 1