@MOLECULE 119058026 62 62 1 SMALL USER_CHARGES @ATOM 1 O1 0.6803 -0.3669 -2.1386 O.3 1 noname -0.3748 2 O2 -2.2693 -3.7488 -3.8176 O.3 1 noname -0.3876 3 O3 1.2787 -2.7892 -1.1187 O.3 1 noname -0.2801 4 O4 -1.7939 0.1258 -0.9428 O.2 1 noname -0.2853 5 O5 0.3600 -5.3689 -4.1587 O.2 1 noname -0.2923 6 C1 -1.2517 -1.5294 -3.3409 C.3 1 noname 0.0315 7 C2 -0.3623 -1.3512 -2.0551 C.3 1 noname 0.1743 8 C3 -1.0547 -3.0017 -3.7887 C.3 1 noname 0.0913 9 C4 -0.8633 -0.5060 -4.4368 C.3 1 noname -0.0438 10 C5 -0.0898 -3.5370 -2.8703 C.2 1 noname 0.0886 11 C6 0.3016 -2.6159 -1.9830 C.2 1 noname 0.0218 12 C7 -1.6724 -0.5988 -5.7624 C.3 1 noname -0.0504 13 C8 -1.1786 -0.9594 -0.8692 C.2 1 noname 0.1605 14 C9 -1.1741 0.4228 -6.8414 C.3 1 noname -0.0471 15 C10 0.3731 -4.8566 -3.0072 C.2 1 noname 0.1245 16 C11 -1.3570 -1.7480 0.3744 C.3 1 noname 0.0098 17 C12 0.7805 -5.7367 -1.8737 C.3 1 noname 0.0191 18 C13 -2.5244 -2.7762 0.2298 C.3 1 noname -0.0439 19 C14 -2.0191 0.3913 -8.1230 C.3 1 noname -0.0628 20 C15 0.2749 0.2450 -7.3338 C.3 1 noname -0.0628 21 C16 -2.6668 -3.7635 1.4358 C.3 1 noname -0.0467 22 C17 1.9840 -6.6911 -2.1776 C.3 1 noname -0.0463 23 C18 -0.4185 -6.5661 -1.3923 C.3 1 noname -0.0552 24 C19 -3.7680 -4.8278 1.2807 C.3 1 noname -0.0627 25 C20 -2.9051 -3.1234 2.8143 C.3 1 noname -0.0627 26 C21 3.3183 -5.9941 -2.5498 C.3 1 noname -0.0647 27 H1 -2.3155 -1.3677 -3.1261 H 1 noname 0.0371 28 H2 -0.6194 -3.0701 -4.7823 H 1 noname 0.0658 29 H3 -0.9967 0.5013 -4.0230 H 1 noname 0.0272 30 H4 0.1958 -0.6548 -4.6580 H 1 noname 0.0272 31 H5 -2.7166 -0.3887 -5.5070 H 1 noname 0.0269 32 H6 -1.6445 -1.6206 -6.1562 H 1 noname 0.0269 33 H7 -1.2405 1.4255 -6.4193 H 1 noname 0.0297 34 H8 -1.5861 -1.0537 1.1896 H 1 noname 0.0347 35 H9 -0.4274 -2.2635 0.6392 H 1 noname 0.0347 36 H10 1.1430 -0.3692 -1.2653 H 1 noname 0.2120 37 H11 1.0324 -5.1745 -0.9722 H 1 noname 0.0383 38 H12 -2.8457 -3.2480 -4.4379 H 1 noname 0.2109 39 H13 -3.4631 -2.2463 0.0202 H 1 noname 0.0273 40 H14 -2.3189 -3.3767 -0.6566 H 1 noname 0.0273 41 H15 0.8353 -3.3571 -0.4521 H 1 noname 0.2179 42 H16 0.5025 1.0094 -8.0768 H 1 noname 0.0233 43 H17 0.3878 -0.7422 -7.7818 H 1 noname 0.0233 44 H18 0.9594 0.3421 -6.4912 H 1 noname 0.0233 45 H19 -1.6279 1.1189 -8.8341 H 1 noname 0.0233 46 H20 -3.0532 0.6381 -7.8825 H 1 noname 0.0233 47 H21 -1.9761 -0.6053 -8.5622 H 1 noname 0.0233 48 H22 -1.7076 -4.2729 1.5278 H 1 noname 0.0297 49 H23 1.7049 -7.3874 -2.9684 H 1 noname 0.0271 50 H24 2.1692 -7.2740 -1.2754 H 1 noname 0.0271 51 H25 -0.1097 -7.2048 -0.5648 H 1 noname 0.0238 52 H26 -1.2122 -5.8976 -1.0587 H 1 noname 0.0238 53 H27 -0.7848 -7.1847 -2.2116 H 1 noname 0.0238 54 H28 -3.7873 -5.4624 2.1668 H 1 noname 0.0233 55 H29 -4.7342 -4.3367 1.1644 H 1 noname 0.0233 56 H30 -3.5623 -5.4380 0.4012 H 1 noname 0.0233 57 H31 -2.9872 -3.9057 3.5688 H 1 noname 0.0233 58 H32 -3.8275 -2.5430 2.7908 H 1 noname 0.0233 59 H33 -2.0696 -2.4679 3.0598 H 1 noname 0.0233 60 H34 4.0817 -6.7486 -2.7396 H 1 noname 0.0231 61 H35 3.1748 -5.3892 -3.4452 H 1 noname 0.0231 62 H36 3.6362 -5.3546 -1.7264 H 1 noname 0.0231 @BOND 1 1 7 1 2 1 36 1 3 2 8 1 4 2 38 1 5 3 11 1 6 3 41 1 7 4 13 2 8 5 15 2 9 6 7 1 10 6 8 1 11 6 9 1 12 6 27 1 13 7 11 1 14 7 13 1 15 8 10 1 16 8 28 1 17 9 12 1 18 9 29 1 19 9 30 1 20 10 11 2 21 10 15 1 22 12 14 1 23 12 31 1 24 12 32 1 25 13 16 1 26 14 19 1 27 14 20 1 28 14 33 1 29 15 17 1 30 16 18 1 31 16 34 1 32 16 35 1 33 17 22 1 34 17 23 1 35 17 37 1 36 18 21 1 37 18 39 1 38 18 40 1 39 19 45 1 40 19 46 1 41 19 47 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 24 1 46 21 25 1 47 21 48 1 48 22 26 1 49 22 49 1 50 22 50 1 51 23 51 1 52 23 52 1 53 23 53 1 54 24 54 1 55 24 55 1 56 24 56 1 57 25 57 1 58 25 58 1 59 25 59 1 60 26 60 1 61 26 61 1 62 26 62 1 @SUBSTRUCTURE 1 noname 1