@MOLECULE 76970696 65 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.9793 -6.0483 -0.5991 O.2 1 noname -0.2941 2 O2 3.9840 -2.4206 2.8139 O.3 1 noname -0.2147 3 O3 8.0447 -2.9287 -1.9247 O.3 1 noname -0.2147 4 O4 3.7031 -3.6041 0.9184 O.2 1 noname -0.2505 5 O5 8.7487 -1.5147 -0.3192 O.2 1 noname -0.2505 6 N1 6.6156 -4.1408 0.6042 N.3 1 noname -0.0562 7 C1 1.9803 -3.0914 -0.5437 C.3 1 noname -0.0533 8 C2 2.5907 -4.4701 -0.8103 C.3 1 noname -0.0528 9 C3 0.4845 -3.1260 -0.8364 C.3 1 noname -0.0530 10 C4 4.0377 -4.3407 -1.2599 C.3 1 noname -0.0450 11 C5 -0.1973 -1.8372 -0.3581 C.3 1 noname -0.0498 12 C6 4.7774 -5.5085 -0.5839 C.3 1 noname 0.0214 13 C7 -1.6528 -1.9174 -0.8569 C.3 1 noname -0.0350 14 C8 6.1626 -5.1985 -0.1695 C.2 1 noname 0.0475 15 C9 -2.5301 -0.8145 -0.4968 C.2 1 noname -0.0870 16 C10 -4.9923 -4.2069 -4.6490 C.3 1 noname -0.0498 17 C11 -5.2307 -5.6852 -4.3512 C.3 1 noname -0.0532 18 C12 -5.9050 -3.3651 -3.7488 C.3 1 noname -0.0350 19 C13 7.9764 -3.6776 0.4738 C.3 1 noname 0.0924 20 C14 5.9883 -3.3841 1.6714 C.3 1 noname 0.0924 21 C15 -3.8257 -0.6854 -0.8122 C.2 1 noname -0.0859 22 C16 -4.5119 -6.5022 -5.4249 C.3 1 noname -0.0561 23 C17 -4.6569 -1.6182 -1.5544 C.3 1 noname -0.0169 24 C18 -5.5886 -1.9535 -3.8298 C.2 1 noname -0.0870 25 C19 -5.0133 -1.1821 -2.8974 C.2 1 noname -0.0859 26 C20 -4.7276 -7.9937 -5.1606 C.3 1 noname -0.0654 27 C21 8.2822 -2.6322 -0.6293 C.2 1 noname 0.1425 28 C22 4.4771 -3.1388 1.7827 C.2 1 noname 0.1425 29 H1 2.1401 -2.8188 0.4995 H 1 noname 0.0266 30 H2 2.4787 -2.3198 -1.1304 H 1 noname 0.0266 31 H3 2.0143 -4.9794 -1.5826 H 1 noname 0.0267 32 H4 2.5146 -5.1048 0.0726 H 1 noname 0.0267 33 H5 0.0357 -3.9826 -0.3337 H 1 noname 0.0267 34 H6 0.3024 -3.2881 -1.8988 H 1 noname 0.0267 35 H7 4.0932 -4.4535 -2.3426 H 1 noname 0.0271 36 H8 4.4946 -3.4034 -0.9424 H 1 noname 0.0271 37 H9 -0.1879 -1.8040 0.7313 H 1 noname 0.0270 38 H10 0.2654 -0.9424 -0.7744 H 1 noname 0.0270 39 H11 4.2070 -5.8482 0.2805 H 1 noname 0.0361 40 H12 4.7766 -6.3902 -1.2249 H 1 noname 0.0361 41 H13 -2.0977 -2.8572 -0.5299 H 1 noname 0.0309 42 H14 -1.6691 -1.9770 -1.9452 H 1 noname 0.0309 43 H15 -2.1265 -0.0778 0.0348 H 1 noname 0.0572 44 H16 -5.2261 -4.0046 -5.6942 H 1 noname 0.0270 45 H17 -3.9443 -3.9376 -4.5176 H 1 noname 0.0270 46 H18 -6.2995 -5.8957 -4.3892 H 1 noname 0.0266 47 H19 -4.8995 -5.9546 -3.3483 H 1 noname 0.0266 48 H20 -6.9444 -3.5216 -4.0372 H 1 noname 0.0309 49 H21 -5.6779 -3.6854 -2.7319 H 1 noname 0.0309 50 H22 6.3729 -3.7246 2.6328 H 1 noname 0.0544 51 H23 6.4687 -2.4058 1.6889 H 1 noname 0.0544 52 H24 8.3267 -3.3038 1.4359 H 1 noname 0.0544 53 H25 8.5073 -4.5645 0.1278 H 1 noname 0.0544 54 H26 -4.9123 -6.2454 -6.4057 H 1 noname 0.0264 55 H27 -3.4453 -6.2789 -5.3981 H 1 noname 0.0264 56 H28 -4.2725 0.1473 -0.4893 H 1 noname 0.0575 57 H29 -5.5641 -1.8269 -0.9875 H 1 noname 0.0353 58 H30 -4.1343 -2.5625 -1.7070 H 1 noname 0.0353 59 H31 -5.8374 -1.5175 -4.6822 H 1 noname 0.0572 60 H32 -4.8240 -0.2349 -3.1696 H 1 noname 0.0575 61 H33 -4.2151 -8.5762 -5.9262 H 1 noname 0.0230 62 H34 -5.7941 -8.2169 -5.1874 H 1 noname 0.0230 63 H35 -4.3272 -8.2505 -4.1799 H 1 noname 0.0230 64 H36 3.1654 -1.8946 2.6976 H 1 noname 0.2213 65 H37 7.8069 -2.2167 -2.5547 H 1 noname 0.2213 @BOND 1 1 14 2 2 2 28 1 3 2 64 1 4 3 27 1 5 3 65 1 6 4 28 2 7 5 27 2 8 6 14 1 9 6 19 1 10 6 20 1 11 7 8 1 12 7 9 1 13 7 29 1 14 7 30 1 15 8 10 1 16 8 31 1 17 8 32 1 18 9 11 1 19 9 33 1 20 9 34 1 21 10 12 1 22 10 35 1 23 10 36 1 24 11 13 1 25 11 37 1 26 11 38 1 27 12 14 1 28 12 39 1 29 12 40 1 30 13 15 1 31 13 41 1 32 13 42 1 33 15 21 2 34 15 43 1 35 16 17 1 36 16 18 1 37 16 44 1 38 16 45 1 39 17 22 1 40 17 46 1 41 17 47 1 42 18 24 1 43 18 48 1 44 18 49 1 45 19 27 1 46 19 52 1 47 19 53 1 48 20 28 1 49 20 50 1 50 20 51 1 51 21 23 1 52 21 56 1 53 22 26 1 54 22 54 1 55 22 55 1 56 23 25 1 57 23 57 1 58 23 58 1 59 24 25 2 60 24 59 1 61 25 60 1 62 26 61 1 63 26 62 1 64 26 63 1 @SUBSTRUCTURE 1 noname 1