@MOLECULE 72710730 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3757 -2.8373 2.1717 O.3 1 noname -0.2437 2 O2 -0.0792 -2.0299 3.3380 O.3 1 noname -0.2753 3 O3 -2.7815 -4.8878 1.1663 O.3 1 noname -0.3436 4 O4 0.3091 -3.5069 1.0967 O.3 1 noname -0.3849 5 O5 -1.4675 -5.0742 -1.5302 O.3 1 noname -0.3873 6 O6 -0.8031 -7.3018 -0.1325 O.3 1 noname -0.3875 7 C1 -0.5080 2.5021 1.4489 C.3 1 noname 0.0167 8 C2 -1.5873 3.6173 1.1724 C.3 1 noname -0.0364 9 C3 -1.0510 1.1032 1.6314 C.2 1 noname -0.0546 10 C4 0.3933 2.8911 2.6618 C.3 1 noname -0.0455 11 C5 -2.6347 3.1125 0.1648 C.3 1 noname -0.0396 12 C6 -3.3562 1.8046 0.7100 C.3 1 noname 0.0030 13 C7 -2.3770 0.7474 1.2554 C.2 1 noname -0.0629 14 C8 1.2398 0.4048 2.5598 C.3 1 noname 0.0235 15 C9 -0.2099 0.1240 2.2489 C.2 1 noname -0.0287 16 C10 1.5474 1.8945 2.9254 C.3 1 noname -0.0459 17 C11 -1.0559 4.9430 0.5863 C.3 1 noname -0.0619 18 C12 -2.9019 -0.5601 1.4852 C.2 1 noname -0.0208 19 C13 -0.7657 -1.1334 2.5640 C.2 1 noname 0.0194 20 C14 -2.0309 -1.5176 2.0683 C.2 1 noname 0.0098 21 C15 2.1797 -0.0866 1.4168 C.3 1 noname -0.0583 22 C16 -4.6493 2.0979 1.5207 C.2 1 noname -0.0788 23 C17 -4.3311 -0.9903 1.2187 C.3 1 noname 0.0122 24 C18 -2.2250 -3.5817 0.9315 C.3 1 noname 0.1922 25 C19 -4.7078 2.2535 2.8704 C.2 1 noname -0.0792 26 C20 -0.8143 -3.5845 0.2377 C.3 1 noname 0.1338 27 C21 -0.5603 -4.9338 -0.4401 C.3 1 noname 0.1133 28 C22 -0.6937 -6.0902 0.6031 C.3 1 noname 0.1087 29 C23 -1.8343 -5.8428 1.6619 C.3 1 noname 0.0866 30 C24 -6.0044 2.5362 3.4419 C.3 1 noname -0.0442 31 C25 -3.6242 2.1491 3.8291 C.3 1 noname -0.0442 32 C26 -2.6422 -7.0794 2.0933 C.3 1 noname -0.0359 33 H1 0.1159 2.4484 0.5596 H 1 noname 0.0355 34 H2 -2.0767 3.9164 2.0961 H 1 noname 0.0306 35 H3 -0.2120 2.9692 3.5690 H 1 noname 0.0273 36 H4 0.8475 3.8653 2.4862 H 1 noname 0.0273 37 H5 -3.4288 3.8686 0.0401 H 1 noname 0.0279 38 H6 -2.1928 2.9274 -0.8171 H 1 noname 0.0279 39 H7 -3.6958 1.3546 -0.2334 H 1 noname 0.0396 40 H8 1.5210 -0.1812 3.4390 H 1 noname 0.0350 41 H9 1.8227 1.9519 3.9836 H 1 noname 0.0273 42 H10 2.4232 2.2531 2.3757 H 1 noname 0.0273 43 H11 -1.8848 5.6467 0.4664 H 1 noname 0.0233 44 H12 -0.6118 4.7492 -0.3856 H 1 noname 0.0233 45 H13 -0.3251 5.3978 1.2429 H 1 noname 0.0233 46 H14 3.2249 0.0827 1.6965 H 1 noname 0.0236 47 H15 2.0648 -1.1550 1.2228 H 1 noname 0.0236 48 H16 1.9806 0.4623 0.4941 H 1 noname 0.0236 49 H17 -5.4538 2.2057 0.9502 H 1 noname 0.0581 50 H18 -4.7980 -1.3153 2.1471 H 1 noname 0.0280 51 H19 -4.3898 -1.7894 0.5019 H 1 noname 0.0280 52 H20 -4.9887 -0.2509 0.7823 H 1 noname 0.0280 53 H21 -2.9022 -3.2103 0.1663 H 1 noname 0.0956 54 H22 -0.7644 -2.7516 -0.4783 H 1 noname 0.0682 55 H23 0.4521 -4.9247 -0.8588 H 1 noname 0.0658 56 H24 0.7537 -2.2526 2.8579 H 1 noname 0.2183 57 H25 0.2437 -6.1560 1.1616 H 1 noname 0.0656 58 H26 -1.3999 -5.4430 2.5870 H 1 noname 0.0629 59 H27 -3.5508 1.1251 4.1871 H 1 noname 0.0276 60 H28 -3.7609 2.8172 4.6809 H 1 noname 0.0276 61 H29 -2.6676 2.4350 3.4521 H 1 noname 0.0276 62 H30 -6.6738 1.7158 3.2152 H 1 noname 0.0276 63 H31 -6.3576 3.4836 3.0466 H 1 noname 0.0276 64 H32 -5.9787 2.6204 4.5277 H 1 noname 0.0276 65 H33 -1.9739 -7.8406 2.4968 H 1 noname 0.0258 66 H34 -3.3559 -6.7941 2.8729 H 1 noname 0.0258 67 H35 -3.1966 -7.4856 1.2457 H 1 noname 0.0258 68 H36 0.2159 -2.6132 1.4314 H 1 noname 0.2108 69 H37 -1.3232 -4.3470 -2.1710 H 1 noname 0.2106 70 H38 -0.0019 -7.4228 -0.6836 H 1 noname 0.2106 @BOND 1 1 20 1 2 24 1 1 3 2 19 1 4 2 56 1 5 3 24 1 6 3 29 1 7 26 4 1 8 4 68 1 9 27 5 1 10 5 69 1 11 28 6 1 12 6 70 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 33 1 17 8 11 1 18 8 17 1 19 8 34 1 20 9 13 1 21 9 15 2 22 10 16 1 23 10 35 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 13 1 29 12 22 1 30 12 39 1 31 13 18 2 32 14 15 1 33 14 16 1 34 14 21 1 35 14 40 1 36 15 19 1 37 16 41 1 38 16 42 1 39 17 43 1 40 17 44 1 41 17 45 1 42 18 20 1 43 18 23 1 44 19 20 2 45 21 46 1 46 21 47 1 47 21 48 1 48 22 25 2 49 22 49 1 50 23 50 1 51 23 51 1 52 23 52 1 53 24 26 1 54 24 53 1 55 25 30 1 56 25 31 1 57 26 27 1 58 26 54 1 59 27 28 1 60 27 55 1 61 28 29 1 62 28 57 1 63 29 32 1 64 29 58 1 65 30 62 1 66 30 63 1 67 30 64 1 68 31 59 1 69 31 60 1 70 31 61 1 71 32 65 1 72 32 66 1 73 32 67 1 @SUBSTRUCTURE 1 noname 1