@MOLECULE 101286197 57 63 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5845 -4.3112 2.0385 O.3 1 noname -0.2038 2 O2 2.5539 -1.4820 0.7490 O.3 1 noname -0.2045 3 O3 -2.7695 -3.6060 -2.1815 O.2 1 noname -0.2940 4 O4 0.5942 0.5686 1.0204 O.3 1 noname -0.2729 5 O5 3.0545 -1.0811 -3.3838 O.3 1 noname -0.2738 6 O6 -2.8911 2.8445 1.5316 O.3 1 noname -0.0926 7 O7 4.1167 -1.9079 -0.9899 O.2 1 noname -0.2551 8 O8 -1.3123 -5.9065 3.4519 O.2 1 noname -0.2550 9 O9 -6.4633 0.8541 2.1841 O.3 1 noname -0.2754 10 O10 -0.7468 2.8537 0.4536 O.2 1 noname -0.2476 11 O11 -5.1154 3.1200 0.7181 O.2 1 noname -0.2479 12 C1 0.2765 -2.4635 0.5074 C.3 1 noname 0.0766 13 C2 -0.5044 -3.8054 0.7045 C.3 1 noname 0.0975 14 C3 -1.9009 -3.3795 0.1486 C.3 1 noname 0.0765 15 C4 -0.7633 -1.4283 0.8184 C.2 1 noname 0.0113 16 C5 -2.0456 -2.0147 0.7106 C.2 1 noname 0.0066 17 C6 0.5196 -2.3523 -0.9940 C.2 1 noname 0.0531 18 C7 1.6129 -2.4270 1.3043 C.3 1 noname 0.0732 19 C8 -1.8376 -3.2608 -1.4233 C.2 1 noname 0.0984 20 C9 -0.5360 -2.6879 -1.9115 C.2 1 noname -0.0136 21 C10 -3.2615 -1.2912 0.8794 C.2 1 noname -0.0292 22 C11 1.7605 -1.8726 -1.5220 C.2 1 noname 0.0298 23 C12 -0.6189 -0.0189 0.9450 C.2 1 noname 0.0672 24 C13 -3.1236 0.1132 1.0116 C.2 1 noname 0.0580 25 C14 -0.3634 -2.4914 -3.3109 C.2 1 noname 0.0196 26 C15 -1.8211 0.7366 0.9878 C.2 1 noname 0.0509 27 C16 2.9329 -1.7664 -0.6140 C.2 1 noname 0.0995 28 C17 -4.4604 -1.8327 0.4305 C.2 1 noname -0.0087 29 C18 1.9068 -1.6124 -2.9115 C.2 1 noname 0.0667 30 C19 0.8399 -1.9137 -3.8031 C.2 1 noname -0.0095 31 C20 -4.3155 0.8743 1.0945 C.2 1 noname 0.0363 32 C21 -1.2423 -5.4640 2.2849 C.2 1 noname 0.1399 33 C22 -1.4199 -2.8823 -4.2397 C.3 1 noname 0.0129 34 C23 -1.7132 2.2258 0.9377 C.2 1 noname 0.1322 35 C24 -5.6511 -1.1152 0.9038 C.2 1 noname -0.0167 36 C25 -5.5128 0.2557 1.4351 C.2 1 noname 0.0537 37 C26 -4.5296 -3.0079 -0.4330 C.3 1 noname 0.0078 38 C27 -4.1915 2.3603 1.0812 C.2 1 noname 0.1296 39 C28 -1.8719 -6.1940 1.1884 C.3 1 noname 0.0220 40 H1 -0.0675 -4.6271 0.1229 H 1 noname 0.0634 41 H2 -2.7006 -4.0679 0.4356 H 1 noname 0.0464 42 H3 1.4093 -2.1689 2.3436 H 1 noname 0.0587 43 H4 2.0641 -3.4146 1.2092 H 1 noname 0.0587 44 H5 0.9380 -1.7149 -4.7987 H 1 noname 0.0653 45 H6 -1.7566 -2.0075 -4.7960 H 1 noname 0.0280 46 H7 -2.2568 -3.3025 -3.6820 H 1 noname 0.0280 47 H8 -1.0349 -3.6287 -4.9345 H 1 noname 0.0280 48 H9 0.5281 1.3874 1.5549 H 1 noname 0.2182 49 H10 -6.5678 -1.5609 0.8657 H 1 noname 0.0653 50 H11 -5.0912 -3.7954 0.0695 H 1 noname 0.0280 51 H12 -5.0284 -2.7445 -1.3657 H 1 noname 0.0280 52 H13 -3.5210 -3.3610 -0.6475 H 1 noname 0.0280 53 H14 2.9867 -0.9679 -4.3549 H 1 noname 0.2182 54 H15 -2.9426 -6.2771 1.3747 H 1 noname 0.0336 55 H16 -1.7062 -5.6590 0.2533 H 1 noname 0.0336 56 H17 -1.4368 -7.1910 1.1185 H 1 noname 0.0336 57 H18 -7.2196 0.2421 2.3021 H 1 noname 0.2182 @BOND 1 13 1 1 2 1 32 1 3 2 18 1 4 2 27 1 5 3 19 2 6 4 23 1 7 4 48 1 8 5 29 1 9 5 53 1 10 6 34 1 11 6 38 1 12 7 27 2 13 8 32 2 14 9 36 1 15 9 57 1 16 10 34 2 17 11 38 2 18 12 13 1 19 12 15 1 20 12 17 1 21 12 18 1 22 13 14 1 23 13 40 1 24 14 16 1 25 14 19 1 26 14 41 1 27 15 16 2 28 15 23 1 29 16 21 1 30 17 20 2 31 17 22 1 32 18 42 1 33 18 43 1 34 19 20 1 35 20 25 1 36 21 24 2 37 21 28 1 38 22 27 1 39 22 29 2 40 23 26 2 41 24 26 1 42 24 31 1 43 25 30 2 44 25 33 1 45 26 34 1 46 28 35 2 47 28 37 1 48 29 30 1 49 30 44 1 50 31 36 2 51 31 38 1 52 32 39 1 53 33 45 1 54 33 46 1 55 33 47 1 56 35 36 1 57 35 49 1 58 37 50 1 59 37 51 1 60 37 52 1 61 39 54 1 62 39 55 1 63 39 56 1 @SUBSTRUCTURE 1 noname 1