@MOLECULE 21066 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 3.4546 2.3424 -2.1151 O.2 1 noname -0.2567 2 C1 2.3135 2.1709 -1.6345 C.2 1 noname 0.1066 3 O2 1.3699 1.2422 -2.1511 O.3 1 noname -0.2022 4 C2 1.8022 2.9002 -0.4828 C.2 1 noname 0.0668 5 C3 1.1636 0.2633 -1.1187 C.3 1 noname 0.1011 6 C4 2.0073 4.2069 -0.7280 C.2 1 noname -0.0805 7 C5 1.2053 2.0786 0.6089 C.3 1 noname 0.0695 8 C6 0.2958 0.8634 0.0933 C.3 1 noname 0.0354 9 C7 0.9479 -1.0959 -1.8177 C.3 1 noname 0.0741 10 N1 1.8704 5.4465 -0.2452 N.3 1 noname -0.1529 11 C8 0.4965 2.8567 1.7506 C.2 1 noname 0.1807 12 C9 -1.1201 1.3498 -0.1899 C.2 1 noname 0.0030 13 C10 0.3103 -0.2055 1.2301 C.3 1 noname -0.0521 14 O3 2.0947 -1.4179 -2.5907 O.3 1 noname -0.3818 15 C11 1.2084 5.8571 0.9653 C.3 1 noname 0.0033 16 C12 2.4960 6.3821 -1.1286 C.3 1 noname 0.0033 17 O4 0.9715 3.0502 2.8905 O.2 1 noname -0.2689 18 C13 -0.8800 3.3549 1.2686 C.2 1 noname 0.1418 19 C14 -1.6103 2.5666 0.2708 C.2 1 noname 0.0646 20 C15 -2.1354 0.4767 -0.8250 C.3 1 noname 0.0903 21 C16 1.8962 -2.6683 -3.2338 C.3 1 noname 0.0357 22 C17 1.4585 7.3036 1.4934 C.3 1 noname -0.0278 23 C18 3.4053 7.4152 -0.4122 C.3 1 noname -0.0278 24 O5 -1.3661 4.4140 1.7210 O.2 1 noname -0.2743 25 C19 -2.9166 3.1800 -0.1328 C.3 1 noname -0.0041 26 O6 -1.8210 -0.8416 -1.2241 O.3 1 noname -0.2023 27 C20 -3.0269 1.2025 -1.8520 C.3 1 noname -0.0136 28 C21 2.7154 7.9956 0.8614 C.3 1 noname 0.0473 29 C22 -3.8003 2.3488 -1.1346 C.3 1 noname 0.0033 30 C23 -2.8100 4.6052 -0.7473 C.3 1 noname -0.0431 31 C24 -2.4944 -1.8855 -0.6956 C.2 1 noname 0.1405 32 C25 3.7186 8.2224 1.8977 C.2 1 noname 0.1365 33 C26 -4.2271 3.3322 -2.2638 C.3 1 noname 0.0602 34 C27 -4.9933 1.7508 -0.3341 C.3 1 noname -0.0565 35 C28 -3.8690 4.7536 -1.8340 C.3 1 noname -0.0258 36 O7 -2.2163 -3.0519 -1.0486 O.2 1 noname -0.2548 37 C29 -3.5474 -1.6521 0.2884 C.3 1 noname 0.0221 38 O8 4.1031 9.3844 2.1517 O.2 1 noname -0.2548 39 O9 4.2311 7.1772 2.5814 O.3 1 noname -0.2180 40 O10 -5.6027 3.3317 -2.6545 O.3 1 noname -0.3924 41 H1 2.0804 0.0335 -0.5757 H 1 noname 0.0643 42 H2 2.4692 4.2974 -1.7111 H 1 noname 0.0756 43 H3 2.1436 1.7253 1.0367 H 1 noname 0.0450 44 H4 0.8917 -1.8681 -1.0504 H 1 noname 0.0594 45 H5 0.1375 -0.9833 -2.5379 H 1 noname 0.0594 46 H6 0.3047 -1.2031 0.7909 H 1 noname 0.0241 47 H7 1.2080 -0.0800 1.8354 H 1 noname 0.0241 48 H8 -0.5718 -0.0800 1.8580 H 1 noname 0.0241 49 H9 0.1526 5.8021 0.7003 H 1 noname 0.0434 50 H10 1.6186 5.1787 1.7134 H 1 noname 0.0434 51 H11 3.1378 5.7670 -1.7594 H 1 noname 0.0434 52 H12 1.6644 6.9319 -1.5692 H 1 noname 0.0434 53 H13 -2.6399 0.1538 0.0856 H 1 noname 0.0658 54 H14 1.7725 -3.4479 -2.4821 H 1 noname 0.0529 55 H15 1.0030 -2.6188 -3.8565 H 1 noname 0.0529 56 H16 2.7609 -2.8979 -3.8565 H 1 noname 0.0529 57 H17 0.5987 7.8901 1.1697 H 1 noname 0.0288 58 H18 1.6770 7.1975 2.5560 H 1 noname 0.0288 59 H19 4.2794 6.8638 -0.0659 H 1 noname 0.0288 60 H20 3.5255 8.2480 -1.1051 H 1 noname 0.0288 61 H21 -3.3526 3.1960 0.8661 H 1 noname 0.0360 62 H22 -2.3565 1.6714 -2.5722 H 1 noname 0.0303 63 H23 -3.7689 0.4787 -2.1891 H 1 noname 0.0303 64 H24 2.3192 8.9457 0.5029 H 1 noname 0.0409 65 H25 -3.0684 5.3159 0.0377 H 1 noname 0.0274 66 H26 -1.8425 4.6710 -1.2451 H 1 noname 0.0274 67 H27 -3.7608 2.9866 -3.1864 H 1 noname 0.0606 68 H28 -4.7992 1.8480 0.7340 H 1 noname 0.0237 69 H29 -5.9069 2.2883 -0.5879 H 1 noname 0.0237 70 H30 -5.1093 0.6971 -0.5879 H 1 noname 0.0237 71 H31 -4.7542 5.1907 -1.3719 H 1 noname 0.0293 72 H32 -3.3990 5.2463 -2.6851 H 1 noname 0.0293 73 H33 -3.1333 -1.7439 1.2925 H 1 noname 0.0336 74 H34 -3.9550 -0.6502 0.1537 H 1 noname 0.0336 75 H35 -4.3402 -2.3880 0.1537 H 1 noname 0.0336 76 H36 4.1507 7.3411 3.5239 H 1 noname 0.2213 77 H37 -6.1578 3.3315 -1.8713 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 32 38 2 42 32 39 1 43 33 40 1 44 33 35 1 45 5 41 1 46 6 42 1 47 7 43 1 48 9 44 1 49 9 45 1 50 13 46 1 51 13 47 1 52 13 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 16 52 1 57 20 53 1 58 21 54 1 59 21 55 1 60 21 56 1 61 22 57 1 62 22 58 1 63 23 59 1 64 23 60 1 65 25 61 1 66 27 62 1 67 27 63 1 68 28 64 1 69 30 65 1 70 30 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 34 70 1 75 35 71 1 76 35 72 1 77 37 73 1 78 37 74 1 79 37 75 1 80 39 76 1 81 40 77 1 @SUBSTRUCTURE 1 noname 1