@MOLECULE 76966344 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8389 -3.7547 -6.2851 O.3 1 noname -0.2591 2 O2 -3.7750 -4.7850 -3.6053 O.3 1 noname -0.3749 3 O3 -3.3779 -4.5103 -0.8150 O.3 1 noname -0.3896 4 O4 -2.6994 -4.3808 -9.1504 O.3 1 noname -0.2767 5 N1 1.3806 -0.9857 -4.4956 N.3 1 noname -0.3024 6 C1 0.0306 -3.0817 -4.1066 C.3 1 noname -0.0008 7 C2 -0.9962 -2.5843 -5.1803 C.3 1 noname 0.0565 8 C3 -2.4613 -4.1656 -3.7441 C.3 1 noname 0.1010 9 C4 -2.4232 -3.1858 -5.0087 C.3 1 noname 0.1041 10 C5 -0.5744 -2.6089 -2.7291 C.3 1 noname -0.0367 11 C6 -1.9713 -3.3082 -2.4700 C.3 1 noname 0.0197 12 C7 1.4147 -2.4980 -4.5484 C.3 1 noname 0.0200 13 C8 0.0814 -4.6816 -4.0110 C.3 1 noname -0.0423 14 C9 -1.3665 -5.2699 -4.0797 C.3 1 noname -0.0203 15 C10 -1.0497 -1.0128 -5.3386 C.3 1 noname -0.0273 16 C11 -0.6210 -3.2039 -6.4282 C.2 1 noname -0.0149 17 C12 1.8301 -3.0706 -5.9754 C.3 1 noname 0.0162 18 C13 -2.0759 -3.9768 -1.0401 C.3 1 noname 0.0677 19 C14 0.3452 -0.3590 -5.3728 C.3 1 noname -0.0008 20 C15 0.6945 -3.3886 -6.8877 C.2 1 noname -0.0561 21 C16 -1.7362 -3.6999 -7.0808 C.2 1 noname 0.0246 22 C17 -1.7712 -2.9772 0.1218 C.3 1 noname -0.0243 23 C18 2.7139 -0.3503 -4.6585 C.3 1 noname -0.0130 24 C19 -1.1459 -5.1878 -0.8048 C.3 1 noname -0.0357 25 C20 0.8379 -3.9106 -8.1823 C.2 1 noname -0.0639 26 C21 -1.6036 -4.1106 -8.4137 C.2 1 noname 0.0180 27 C22 -4.9799 -3.9896 -3.4129 C.3 1 noname 0.0365 28 C23 -0.3052 -4.1998 -8.9722 C.2 1 noname -0.0286 29 C24 -2.7444 -1.7713 0.1984 C.3 1 noname -0.0534 30 C25 -2.3556 -0.6980 1.2359 C.3 1 noname -0.0653 31 H1 -3.1216 -2.3713 -4.8428 H 1 noname 0.0649 32 H2 -0.6802 -1.5039 -2.6542 H 1 noname 0.0278 33 H3 0.1992 -2.8360 -1.9968 H 1 noname 0.0278 34 H4 -2.6933 -2.4760 -2.4695 H 1 noname 0.0363 35 H5 2.1503 -2.8320 -3.7962 H 1 noname 0.0476 36 H6 0.6371 -4.9656 -3.1022 H 1 noname 0.0274 37 H7 0.6769 -5.1216 -4.7962 H 1 noname 0.0274 38 H8 -1.5162 -5.6524 -5.0846 H 1 noname 0.0297 39 H9 -1.4522 -6.1635 -3.4741 H 1 noname 0.0297 40 H10 -1.6315 -0.5839 -4.5181 H 1 noname 0.0290 41 H11 -1.5843 -0.7647 -6.2589 H 1 noname 0.0290 42 H12 2.4407 -2.3798 -6.5512 H 1 noname 0.0332 43 H13 2.4259 -3.9683 -5.8184 H 1 noname 0.0332 44 H14 0.2168 0.6859 -5.0818 H 1 noname 0.0430 45 H15 0.6916 -0.3769 -6.4058 H 1 noname 0.0430 46 H16 -1.8115 -3.5033 1.0902 H 1 noname 0.0296 47 H17 -0.7393 -2.5895 0.0317 H 1 noname 0.0296 48 H18 2.6434 0.7287 -4.5650 H 1 noname 0.0394 49 H19 3.1334 -0.5546 -5.6493 H 1 noname 0.0394 50 H20 3.4031 -0.7320 -3.9077 H 1 noname 0.0394 51 H21 -0.1080 -4.9222 -0.9679 H 1 noname 0.0260 52 H22 -1.4122 -6.0566 -1.3618 H 1 noname 0.0260 53 H23 -1.2682 -5.4756 0.2394 H 1 noname 0.0260 54 H24 1.7719 -4.0891 -8.5594 H 1 noname 0.0626 55 H25 -3.4146 -4.9173 0.0758 H 1 noname 0.2108 56 H26 -5.8429 -4.6506 -3.3339 H 1 noname 0.0529 57 H27 -5.1122 -3.3193 -4.2622 H 1 noname 0.0529 58 H28 -4.8862 -3.4035 -2.4986 H 1 noname 0.0529 59 H29 -0.1862 -4.4920 -9.9380 H 1 noname 0.0651 60 H30 -3.7522 -2.1303 0.4074 H 1 noname 0.0265 61 H31 -2.7342 -1.2767 -0.7728 H 1 noname 0.0265 62 H32 -2.4281 -4.6520 -10.0522 H 1 noname 0.2183 63 H33 -3.0912 0.1062 1.2200 H 1 noname 0.0230 64 H34 -2.3283 -1.1458 2.2293 H 1 noname 0.0230 65 H35 -1.3724 -0.2958 0.9915 H 1 noname 0.0230 @BOND 1 1 9 1 2 1 21 1 3 8 2 1 4 2 27 1 5 18 3 1 6 3 55 1 7 4 26 1 8 4 62 1 9 5 12 1 10 5 19 1 11 5 23 1 12 6 7 1 13 6 10 1 14 6 12 1 15 6 13 1 16 7 9 1 17 7 15 1 18 7 16 1 19 8 9 1 20 8 11 1 21 8 14 1 22 9 31 1 23 10 11 1 24 10 32 1 25 10 33 1 26 11 18 1 27 11 34 1 28 12 17 1 29 12 35 1 30 13 14 1 31 13 36 1 32 13 37 1 33 14 38 1 34 14 39 1 35 15 19 1 36 15 40 1 37 15 41 1 38 16 20 2 39 16 21 1 40 17 20 1 41 17 42 1 42 17 43 1 43 18 22 1 44 18 24 1 45 19 44 1 46 19 45 1 47 20 25 1 48 21 26 2 49 22 29 1 50 22 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 24 52 1 57 24 53 1 58 25 28 2 59 25 54 1 60 26 28 1 61 27 56 1 62 27 57 1 63 27 58 1 64 28 59 1 65 29 30 1 66 29 60 1 67 29 61 1 68 30 63 1 69 30 64 1 70 30 65 1 @SUBSTRUCTURE 1 noname 1