@MOLECULE 91865007 70 69 1 SMALL USER_CHARGES @ATOM 1 O1 10.5020 -0.7260 -3.6099 O.3 1 noname -0.2186 2 O2 10.0461 -6.9580 2.2431 O.3 1 noname -0.2186 3 O3 8.2992 -0.9453 -3.7684 O.2 1 noname -0.2555 4 O4 10.6424 -6.4644 0.1625 O.2 1 noname -0.2555 5 N1 8.0107 -3.0724 -0.0306 N.3 1 noname -0.3022 6 C1 4.2873 -2.8792 0.8555 C.3 1 noname -0.0521 7 C2 5.6518 -2.3250 0.4534 C.3 1 noname -0.0404 8 C3 3.3443 -1.6771 0.9288 C.3 1 noname -0.0532 9 C4 6.6294 -3.4945 0.3340 C.3 1 noname -0.0018 10 C5 1.9695 -2.2091 1.2881 C.3 1 noname -0.0533 11 C6 1.0124 -1.0271 1.3797 C.3 1 noname -0.0530 12 C7 8.9452 -4.2308 -0.0354 C.3 1 noname 0.0076 13 C8 8.0378 -2.3382 -1.3348 C.3 1 noname 0.0076 14 C9 -0.3511 -1.6072 1.7512 C.3 1 noname -0.0498 15 C10 -1.3112 -0.4362 1.8466 C.3 1 noname -0.0350 16 C11 9.3971 -1.7555 -1.7668 C.3 1 noname 0.0462 17 C12 9.0959 -4.9877 1.2991 C.3 1 noname 0.0462 18 C13 -2.7205 -0.8222 2.2109 C.2 1 noname -0.0870 19 C14 9.3309 -1.0873 -3.0740 C.2 1 noname 0.1354 20 C15 10.0075 -6.1347 1.1896 C.2 1 noname 0.1354 21 C16 -3.8041 -0.0165 2.3740 C.2 1 noname -0.0859 22 C17 -3.6787 1.4200 2.2052 C.3 1 noname -0.0169 23 C18 -3.9117 2.1973 3.3995 C.2 1 noname -0.0844 24 C19 -3.7475 3.5358 3.4185 C.2 1 noname -0.0844 25 C20 -3.3258 4.3716 2.2968 C.3 1 noname -0.0169 26 C21 -1.9817 4.9080 2.5044 C.2 1 noname -0.0860 27 C22 -0.8503 4.6412 1.8450 C.2 1 noname -0.0871 28 C23 -0.6104 3.7101 0.7459 C.3 1 noname -0.0379 29 C24 -0.3033 4.4253 -0.6009 C.3 1 noname -0.0619 30 H1 3.9349 -3.5781 0.0868 H 1 noname 0.0267 31 H2 4.3203 -3.4037 1.8202 H 1 noname 0.0267 32 H3 5.5078 -1.8014 -0.4981 H 1 noname 0.0279 33 H4 6.0178 -1.6200 1.2066 H 1 noname 0.0279 34 H5 3.3000 -1.1592 -0.0408 H 1 noname 0.0266 35 H6 3.6986 -0.9668 1.6878 H 1 noname 0.0266 36 H7 6.2435 -4.2196 -0.3860 H 1 noname 0.0430 37 H8 6.6170 -3.9655 1.3216 H 1 noname 0.0430 38 H9 1.6275 -2.9075 0.5153 H 1 noname 0.0266 39 H10 2.0176 -2.7277 2.2515 H 1 noname 0.0266 40 H11 0.9862 -0.5044 0.4163 H 1 noname 0.0267 41 H12 1.3780 -0.3235 2.1365 H 1 noname 0.0267 42 H13 7.4023 -1.4545 -1.2792 H 1 noname 0.0436 43 H14 8.6474 -4.9279 -0.8208 H 1 noname 0.0436 44 H15 9.9524 -3.8755 -0.2523 H 1 noname 0.0436 45 H16 7.6493 -2.9891 -2.1206 H 1 noname 0.0436 46 H17 -0.6934 -2.3044 0.9812 H 1 noname 0.0270 47 H18 -0.2987 -2.1218 2.7146 H 1 noname 0.0270 48 H19 -1.2858 0.0764 0.8759 H 1 noname 0.0309 49 H20 -0.9005 0.2508 2.5943 H 1 noname 0.0309 50 H21 9.7653 -1.0877 -0.9827 H 1 noname 0.0385 51 H22 8.1491 -5.4345 1.6048 H 1 noname 0.0385 52 H23 9.4108 -4.2854 2.0763 H 1 noname 0.0385 53 H24 10.1307 -2.5467 -1.9170 H 1 noname 0.0385 54 H25 -2.8848 -1.7895 2.3352 H 1 noname 0.0572 55 H26 -4.6972 -0.4207 2.5848 H 1 noname 0.0575 56 H27 -4.3062 1.7062 1.3654 H 1 noname 0.0353 57 H28 -2.6546 1.6625 1.9411 H 1 noname 0.0353 58 H29 -4.1160 1.7216 4.2551 H 1 noname 0.0575 59 H30 -3.8932 3.9475 4.3015 H 1 noname 0.0575 60 H31 -4.0530 5.1990 2.2183 H 1 noname 0.0353 61 H32 -3.3529 3.8841 1.3080 H 1 noname 0.0353 62 H33 -1.8947 5.5562 3.2334 H 1 noname 0.0575 63 H34 -0.0248 5.0809 2.1654 H 1 noname 0.0572 64 H35 -1.4113 3.0029 0.5482 H 1 noname 0.0307 65 H36 0.3166 3.1823 0.9701 H 1 noname 0.0307 66 H37 -0.1343 3.6798 -1.3779 H 1 noname 0.0233 67 H38 -1.1486 5.0548 -0.8790 H 1 noname 0.0233 68 H39 0.5882 5.0426 -0.4895 H 1 noname 0.0233 69 H40 10.5029 -0.3524 -4.5093 H 1 noname 0.2213 70 H41 10.5793 -7.7699 2.1751 H 1 noname 0.2213 @BOND 1 1 19 1 2 1 69 1 3 2 20 1 4 2 70 1 5 3 19 2 6 4 20 2 7 5 9 1 8 5 12 1 9 5 13 1 10 6 7 1 11 6 8 1 12 6 30 1 13 6 31 1 14 7 9 1 15 7 32 1 16 7 33 1 17 8 10 1 18 8 34 1 19 8 35 1 20 9 36 1 21 9 37 1 22 10 11 1 23 10 38 1 24 10 39 1 25 11 14 1 26 11 40 1 27 11 41 1 28 12 17 1 29 12 43 1 30 12 44 1 31 13 16 1 32 13 42 1 33 13 45 1 34 14 15 1 35 14 46 1 36 14 47 1 37 15 18 1 38 15 48 1 39 15 49 1 40 16 19 1 41 16 50 1 42 16 53 1 43 17 20 1 44 17 51 1 45 17 52 1 46 18 21 2 47 18 54 1 48 21 22 1 49 21 55 1 50 22 23 1 51 22 56 1 52 22 57 1 53 23 24 2 54 23 58 1 55 24 25 1 56 24 59 1 57 25 26 1 58 25 60 1 59 25 61 1 60 26 27 2 61 26 62 1 62 27 28 1 63 27 63 1 64 28 29 1 65 28 64 1 66 28 65 1 67 29 66 1 68 29 67 1 69 29 68 1 @SUBSTRUCTURE 1 noname 1