@MOLECULE 119025712 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7420 4.8876 -1.5015 O.3 1 noname -0.3637 2 O2 -0.0675 2.4441 -0.6744 O.3 1 noname -0.2009 3 O3 -5.5462 3.2616 0.2065 O.3 1 noname -0.3768 4 O4 -3.8032 0.5565 -1.3089 O.3 1 noname -0.1940 5 O5 -0.1918 4.5197 0.1288 O.2 1 noname -0.2507 6 O6 -5.3653 1.9262 -2.0817 O.2 1 noname -0.2411 7 N1 0.5045 -0.3947 -0.9208 N.3 1 noname -0.2902 8 C1 -3.3111 4.0088 -0.4283 C.3 1 noname 0.1191 9 C2 -2.0202 3.7746 -1.2684 C.3 1 noname 0.1056 10 C3 -2.4346 4.9823 -2.1461 C.3 1 noname 0.0787 11 C4 -4.2572 2.7401 -0.1279 C.3 1 noname 0.1767 12 C5 -0.8057 0.0874 -0.4689 C.3 1 noname 0.0604 13 C6 -0.2645 1.3583 0.2466 C.3 1 noname 0.0879 14 C7 -3.1311 4.9216 0.8293 C.3 1 noname -0.0314 15 C8 -0.7204 3.6252 -0.5593 C.2 1 noname 0.1460 16 C9 -2.5488 4.6860 -3.6844 C.3 1 noname -0.0351 17 C10 -1.6611 6.3202 -1.8926 C.3 1 noname -0.0351 18 C11 1.1040 0.9083 0.8439 C.3 1 noname -0.0113 19 C12 1.4273 -0.4556 0.2084 C.3 1 noname 0.0018 20 C13 -1.4930 -0.0673 -1.7611 C.2 1 noname -0.0412 21 C14 -3.9119 1.9388 1.1651 C.3 1 noname -0.0234 22 C15 0.3393 -1.4698 -1.8931 C.3 1 noname 0.0175 23 C16 -4.4687 1.7539 -1.2344 C.2 1 noname 0.1593 24 C17 -0.8454 -0.9423 -2.5110 C.2 1 noname -0.0530 25 C18 -2.7561 0.4500 -2.2679 C.3 1 noname 0.0792 26 H1 -2.0832 2.8950 -1.9133 H 1 noname 0.0470 27 H2 -1.2808 -0.5660 0.2805 H 1 noname 0.0543 28 H3 -0.9119 1.6540 1.0882 H 1 noname 0.0630 29 H4 -2.7739 4.3400 1.6620 H 1 noname 0.0261 30 H5 -4.0864 5.3656 1.1052 H 1 noname 0.0261 31 H6 -2.4443 5.7388 0.7107 H 1 noname 0.0261 32 H7 -1.5535 4.7188 -4.1399 H 1 noname 0.0260 33 H8 -3.1842 5.4238 -4.1790 H 1 noname 0.0260 34 H9 -2.9706 3.7080 -3.8933 H 1 noname 0.0260 35 H10 -0.7380 6.3289 -2.4462 H 1 noname 0.0260 36 H11 -2.2535 7.1789 -2.2144 H 1 noname 0.0260 37 H12 -1.4136 6.5196 -0.8544 H 1 noname 0.0260 38 H13 1.0087 0.7926 1.9236 H 1 noname 0.0307 39 H14 1.8522 1.6640 0.6048 H 1 noname 0.0307 40 H15 1.1214 -1.2534 0.8851 H 1 noname 0.0431 41 H16 2.4676 -0.6279 -0.0679 H 1 noname 0.0431 42 H17 0.0961 -2.3962 -1.3727 H 1 noname 0.0475 43 H18 1.1861 -1.6828 -2.5456 H 1 noname 0.0475 44 H19 -2.9322 1.4741 1.0538 H 1 noname 0.0266 45 H20 -4.6642 1.1666 1.3259 H 1 noname 0.0266 46 H21 -3.8979 2.6159 2.0192 H 1 noname 0.0266 47 H22 -1.1372 -1.2329 -3.4247 H 1 noname 0.0590 48 H23 -3.0906 -0.1635 -3.1044 H 1 noname 0.0621 49 H24 -2.6055 1.4742 -2.6091 H 1 noname 0.0621 50 H25 -5.8922 3.7850 -0.5463 H 1 noname 0.2117 @BOND 1 1 8 1 2 1 10 1 3 2 13 1 4 2 15 1 5 11 3 1 6 3 50 1 7 4 23 1 8 4 25 1 9 5 15 2 10 6 23 2 11 7 12 1 12 7 19 1 13 7 22 1 14 8 9 1 15 8 11 1 16 8 14 1 17 9 10 1 18 9 15 1 19 9 26 1 20 10 16 1 21 10 17 1 22 11 21 1 23 11 23 1 24 12 13 1 25 12 20 1 26 12 27 1 27 13 18 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 16 32 1 33 16 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 19 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 20 24 2 44 20 25 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 24 1 49 22 42 1 50 22 43 1 51 24 47 1 52 25 48 1 53 25 49 1 @SUBSTRUCTURE 1 noname 1