@MOLECULE 101419730 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 2.8270 -2.8317 4.7818 O.3 1 noname -0.2776 2 O2 5.5934 1.5059 4.5827 O.3 1 noname -0.2776 3 O3 7.8174 0.0606 4.4442 O.2 1 noname -0.2901 4 O4 2.3831 -2.2498 7.2448 O.2 1 noname -0.2901 5 O5 5.9553 -4.8988 2.4461 O.3 1 noname -0.2755 6 O6 2.7281 3.4335 7.4256 O.3 1 noname -0.2755 7 O7 8.0235 -3.4774 1.5881 O.2 1 noname -0.2894 8 O8 0.7349 1.9088 8.3386 O.2 1 noname -0.2894 9 O9 6.9328 2.2918 2.4850 O.3 1 noname -0.2802 10 O10 0.2439 -3.0311 5.0649 O.3 1 noname -0.2802 11 O11 8.3904 -2.0083 -0.7108 O.3 1 noname -0.2797 12 O12 -1.7738 1.6401 7.2217 O.3 1 noname -0.2797 13 C1 4.1131 -0.1891 5.4327 C.2 1 noname 0.0252 14 C2 4.7625 -1.3338 4.6249 C.2 1 noname 0.0252 15 C3 6.0085 -1.3923 3.8257 C.2 1 noname 0.0531 16 C4 2.9171 -0.1620 6.2839 C.2 1 noname 0.0531 17 C5 6.3687 -2.5547 3.0180 C.2 1 noname 0.0360 18 C6 2.3990 1.0558 6.8918 C.2 1 noname 0.0360 19 C7 0.6495 -1.0050 6.3314 C.2 1 noname 0.0507 20 C8 7.3206 -0.0699 2.2349 C.2 1 noname 0.0507 21 C9 7.0174 -0.3892 3.5678 C.2 1 noname 0.0970 22 C10 2.0261 -1.2370 6.5857 C.2 1 noname 0.0970 23 C11 7.6070 -1.1931 1.4104 C.2 1 noname 0.0408 24 C12 0.1381 0.2119 6.8497 C.2 1 noname 0.0408 25 C13 4.0775 -2.5736 4.4959 C.2 1 noname 0.0496 26 C14 4.6393 1.1461 5.3602 C.2 1 noname 0.0496 27 C15 7.3770 -2.4757 1.9828 C.2 1 noname 0.0937 28 C16 1.0718 1.1032 7.4378 C.2 1 noname 0.0937 29 C17 5.6668 -3.7528 3.1351 C.2 1 noname 0.0588 30 C18 3.1158 2.2598 6.8429 C.2 1 noname 0.0588 31 C19 4.2602 2.2867 6.0702 C.2 1 noname 0.0265 32 C20 4.5207 -3.7631 3.9218 C.2 1 noname 0.0265 33 C21 7.3242 1.2420 1.7021 C.2 1 noname 0.0238 34 C22 -0.1809 -1.8444 5.5425 C.2 1 noname 0.0238 35 C23 8.0498 -0.9725 0.0950 C.2 1 noname 0.0310 36 C24 -1.2272 0.5272 6.6709 C.2 1 noname 0.0310 37 C25 7.7388 1.4566 0.3622 C.2 1 noname 0.0059 38 C26 -1.5131 -1.4599 5.2559 C.2 1 noname 0.0059 39 C27 8.1250 0.3409 -0.4168 C.2 1 noname -0.0040 40 C28 -2.0306 -0.2907 5.8587 C.2 1 noname -0.0040 41 C29 7.7952 2.8140 -0.2307 C.3 1 noname 0.0146 42 C30 -2.3753 -2.2379 4.3249 C.3 1 noname 0.0146 43 H1 4.7890 3.1659 6.0016 H 1 noname 0.0678 44 H2 3.9976 -4.6399 3.9728 H 1 noname 0.0678 45 H3 -3.0014 -0.0154 5.6923 H 1 noname 0.0654 46 H4 8.4526 0.4750 -1.3702 H 1 noname 0.0654 47 H5 -2.6818 -1.6041 3.4896 H 1 noname 0.0280 48 H6 8.8236 3.0265 -0.5175 H 1 noname 0.0280 49 H7 7.1542 2.8540 -1.1115 H 1 noname 0.0280 50 H8 7.4711 3.5994 0.4544 H 1 noname 0.0280 51 H9 -3.2602 -2.5853 4.8561 H 1 noname 0.0280 52 H10 -1.8727 -3.1096 3.9030 H 1 noname 0.0280 53 H11 6.0513 0.7070 4.8126 H 1 noname 0.2182 54 H12 2.3296 -2.2262 4.1872 H 1 noname 0.2182 55 H13 3.4284 4.1003 7.2151 H 1 noname 0.2182 56 H14 5.2862 -5.5716 2.7225 H 1 noname 0.2182 57 H15 6.1652 2.7033 2.0157 H 1 noname 0.2182 58 H16 0.9125 -2.7945 4.4260 H 1 noname 0.2182 59 H17 -2.7245 1.6870 6.9883 H 1 noname 0.2182 60 H18 8.6725 -1.6639 -1.5839 H 1 noname 0.2182 @BOND 1 1 25 1 2 1 54 1 3 2 26 1 4 2 53 1 5 3 21 2 6 4 22 2 7 5 29 1 8 5 56 1 9 6 30 1 10 6 55 1 11 7 27 2 12 8 28 2 13 9 33 1 14 9 57 1 15 10 34 1 16 10 58 1 17 11 35 1 18 11 60 1 19 12 36 1 20 12 59 1 21 13 14 1 22 13 16 2 23 13 26 1 24 14 15 2 25 14 25 1 26 15 17 1 27 15 21 1 28 16 18 1 29 16 22 1 30 17 27 1 31 17 29 2 32 18 28 1 33 18 30 2 34 19 22 1 35 19 24 1 36 19 34 2 37 20 21 1 38 20 23 1 39 20 33 2 40 23 27 1 41 23 35 2 42 24 28 1 43 24 36 2 44 25 32 2 45 26 31 2 46 29 32 1 47 30 31 1 48 31 43 1 49 32 44 1 50 33 37 1 51 34 38 1 52 35 39 1 53 36 40 1 54 37 39 2 55 37 41 1 56 38 40 2 57 38 42 1 58 39 46 1 59 40 45 1 60 41 48 1 61 41 49 1 62 41 50 1 63 42 47 1 64 42 51 1 65 42 52 1 @SUBSTRUCTURE 1 noname 1