@MOLECULE 59609175 72 72 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3244 0.3151 -5.3538 O.3 1 noname -0.1994 2 O2 -2.1022 0.8999 -3.3409 O.2 1 noname -0.2531 3 O3 -2.4753 1.9138 0.4332 O.3 1 noname -0.1995 4 O4 -3.0525 0.1642 -0.8711 O.2 1 noname -0.2533 5 O5 -3.3552 0.8169 -8.3426 O.3 1 noname -0.2073 6 O6 -0.9964 4.7631 -1.3289 O.3 1 noname -0.2073 7 O7 -4.4196 1.1597 -10.2110 O.2 1 noname -0.2600 8 O8 0.1021 6.3663 -2.2820 O.2 1 noname -0.2600 9 N1 0.0227 0.1170 -3.4694 N.3 1 noname -0.0360 10 N2 -2.0751 -0.3240 1.0765 N.3 1 noname -0.0379 11 C1 -0.0923 -1.5854 -0.0138 C.3 1 noname -0.0175 12 C2 2.1314 0.0621 -0.2180 C.3 1 noname -0.0333 13 C3 0.9605 -0.5568 0.6650 C.3 1 noname -0.0413 14 C4 -0.0654 -1.3507 -1.6068 C.3 1 noname -0.0305 15 C5 1.6835 0.5068 -1.6811 C.3 1 noname -0.0320 16 C6 0.2408 0.0977 -2.0524 C.3 1 noname 0.0174 17 C7 -1.6028 -1.6235 0.6613 C.3 1 noname 0.0104 18 C8 0.4411 -3.0529 0.1857 C.3 1 noname -0.0583 19 C9 2.7073 1.3098 0.5521 C.3 1 noname -0.0598 20 C10 3.2915 -0.9887 -0.3497 C.3 1 noname -0.0598 21 C11 -1.1553 0.4718 -4.0284 C.2 1 noname 0.0483 22 C12 -2.5804 0.5814 0.1929 C.2 1 noname 0.0476 23 C13 -2.3702 0.9699 -6.0647 C.3 1 noname 0.0818 24 C14 -2.5084 2.8862 -0.6106 C.3 1 noname 0.0818 25 C15 -2.4573 0.2552 -7.4102 C.3 1 noname 0.0808 26 C16 -1.1189 3.5206 -0.5985 C.3 1 noname 0.0808 27 C17 -3.5903 0.4143 -9.6240 C.2 1 noname 0.0949 28 C18 0.0891 5.5978 -1.3046 C.2 1 noname 0.0949 29 C19 -2.9365 -0.6562 -10.2978 C.2 1 noname 0.0490 30 C20 1.1047 5.5476 -0.3426 C.2 1 noname 0.0490 31 C21 -2.5714 -0.4692 -11.6958 C.3 1 noname -0.0344 32 C22 -2.5964 -1.8136 -9.7065 C.2 1 noname -0.0353 33 C23 2.4738 5.7676 -0.7374 C.3 1 noname -0.0344 34 C24 0.8344 5.2415 0.9490 C.2 1 noname -0.0353 35 H1 0.3852 0.2750 1.0829 H 1 noname 0.0278 36 H2 1.3991 -1.0245 1.5520 H 1 noname 0.0278 37 H3 -1.0396 -1.6219 -2.0177 H 1 noname 0.0288 38 H4 0.6585 -1.9885 -2.1319 H 1 noname 0.0288 39 H5 1.7558 1.5917 -1.8251 H 1 noname 0.0288 40 H6 2.3366 0.0775 -2.4509 H 1 noname 0.0288 41 H7 -0.4315 0.7990 -1.5483 H 1 noname 0.0470 42 H8 -2.2976 -2.0861 -0.0496 H 1 noname 0.0439 43 H9 -1.6587 -2.2661 1.5575 H 1 noname 0.0439 44 H10 -0.2316 -3.7619 -0.3050 H 1 noname 0.0236 45 H11 0.4885 -3.2977 1.2489 H 1 noname 0.0236 46 H12 1.4321 -3.2232 -0.2234 H 1 noname 0.0236 47 H13 4.1578 -0.5618 -0.8629 H 1 noname 0.0236 48 H14 2.9719 -1.8464 -0.9366 H 1 noname 0.0236 49 H15 3.6267 -1.3510 0.6254 H 1 noname 0.0236 50 H16 3.5140 1.7819 -0.0125 H 1 noname 0.0236 51 H17 1.9365 2.0670 0.7153 H 1 noname 0.0236 52 H18 3.1039 1.0306 1.5315 H 1 noname 0.0236 53 H19 0.7367 -0.2012 -4.0523 H 1 noname 0.1337 54 H20 -1.9168 -0.0695 2.0040 H 1 noname 0.1334 55 H21 -3.3357 0.8824 -5.5585 H 1 noname 0.0598 56 H22 -2.0819 2.0220 -6.1603 H 1 noname 0.0598 57 H23 -3.2498 3.6404 -0.4532 H 1 noname 0.0598 58 H24 -2.6959 2.4764 -1.5996 H 1 noname 0.0598 59 H25 -2.7897 -0.7465 -7.1628 H 1 noname 0.0597 60 H26 -1.4769 0.2029 -7.8836 H 1 noname 0.0597 61 H27 -0.7974 3.6717 0.4320 H 1 noname 0.0597 62 H28 -0.3972 2.8043 -0.9912 H 1 noname 0.0597 63 H29 -3.0715 -1.2215 -12.3057 H 1 noname 0.0281 64 H30 -2.8777 0.5249 -12.0214 H 1 noname 0.0281 65 H31 -1.4918 -0.5711 -11.8061 H 1 noname 0.0281 66 H32 -1.9917 -2.4831 -10.1228 H 1 noname 0.0542 67 H33 -2.9521 -2.0630 -8.8161 H 1 noname 0.0542 68 H34 2.8724 6.6293 -0.2019 H 1 noname 0.0281 69 H35 2.5170 5.9548 -1.8103 H 1 noname 0.0281 70 H36 3.0671 4.8850 -0.4984 H 1 noname 0.0281 71 H37 1.5255 5.1057 1.6573 H 1 noname 0.0542 72 H38 -0.0769 5.1013 1.2456 H 1 noname 0.0542 @BOND 1 1 21 1 2 1 23 1 3 2 21 2 4 3 22 1 5 3 24 1 6 4 22 2 7 5 25 1 8 5 27 1 9 6 26 1 10 6 28 1 11 7 27 2 12 8 28 2 13 9 16 1 14 9 21 1 15 9 53 1 16 10 17 1 17 10 22 1 18 10 54 1 19 11 13 1 20 11 14 1 21 11 17 1 22 11 18 1 23 12 13 1 24 12 15 1 25 12 19 1 26 12 20 1 27 13 35 1 28 13 36 1 29 14 16 1 30 14 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 41 1 36 17 42 1 37 17 43 1 38 18 44 1 39 18 45 1 40 18 46 1 41 19 50 1 42 19 51 1 43 19 52 1 44 20 47 1 45 20 48 1 46 20 49 1 47 23 25 1 48 23 55 1 49 23 56 1 50 24 26 1 51 24 57 1 52 24 58 1 53 25 59 1 54 25 60 1 55 26 61 1 56 26 62 1 57 27 29 1 58 28 30 1 59 29 31 1 60 29 32 2 61 30 33 1 62 30 34 2 63 31 63 1 64 31 64 1 65 31 65 1 66 32 66 1 67 32 67 1 68 33 68 1 69 33 69 1 70 33 70 1 71 34 71 1 72 34 72 1 @SUBSTRUCTURE 1 noname 1