@MOLECULE 91667688 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9746 -6.1203 -2.3284 O.3 1 noname -0.3874 2 O2 -6.0346 -4.2022 -4.3885 O.3 1 noname -0.3933 3 O3 -7.7703 -0.4654 -1.1254 O.2 1 noname -0.2950 4 O4 -7.6329 2.5392 2.1416 O.3 1 noname -0.2138 5 O5 -5.6552 3.4684 1.5960 O.2 1 noname -0.2493 6 N1 -6.4629 0.4311 0.6858 N.3 1 noname -0.0701 7 C1 -5.6325 -4.4089 -0.6672 C.3 1 noname -0.0104 8 C2 -7.1498 -4.4231 -0.3056 C.3 1 noname -0.0469 9 C3 -4.7783 -3.1410 -0.3713 C.3 1 noname -0.0469 10 C4 -6.9297 -1.9812 0.6314 C.3 1 noname 0.0327 11 C5 -5.4533 -4.8141 -2.1316 C.3 1 noname 0.0878 12 C6 -7.7895 -3.0278 -0.1589 C.3 1 noname -0.0418 13 C7 -5.3793 -2.2536 0.7441 C.3 1 noname -0.0418 14 C8 -6.2008 -3.8261 -3.0293 C.3 1 noname 0.0720 15 C9 -3.9651 -4.8002 -2.4863 C.3 1 noname -0.0335 16 C10 -7.1293 -0.6332 -0.0655 C.2 1 noname 0.0424 17 C11 -6.4442 1.7471 0.0728 C.3 1 noname 0.1039 18 C12 -5.1403 1.9434 -0.7555 C.3 1 noname -0.0024 19 C13 -6.5583 2.6456 1.3315 C.2 1 noname 0.1442 20 C14 -5.0992 3.2386 -1.4445 C.2 1 noname -0.0540 21 C15 -4.4698 4.3287 -0.7490 C.2 1 noname -0.0566 22 C16 -5.7591 3.4199 -2.7116 C.2 1 noname -0.0566 23 C17 -4.5631 5.6432 -1.3025 C.2 1 noname -0.0604 24 C18 -5.8438 4.7402 -3.2575 C.2 1 noname -0.0604 25 C19 -5.2603 5.8265 -2.5342 C.2 1 noname -0.0616 26 H1 -5.2109 -5.2217 -0.0759 H 1 noname 0.0333 27 H2 -4.6706 -2.5545 -1.2837 H 1 noname 0.0271 28 H3 -3.7604 -3.4300 -0.1098 H 1 noname 0.0271 29 H4 -7.6964 -4.9964 -1.0544 H 1 noname 0.0271 30 H5 -7.2190 -4.8891 0.6773 H 1 noname 0.0271 31 H6 -7.3653 -1.8738 1.6227 H 1 noname 0.0397 32 H7 -5.1573 -2.6926 1.7168 H 1 noname 0.0274 33 H8 -4.8507 -1.3006 0.7647 H 1 noname 0.0274 34 H9 -8.7677 -3.1242 0.3121 H 1 noname 0.0274 35 H10 -7.8785 -2.6343 -1.1715 H 1 noname 0.0274 36 H11 -7.2611 -3.8360 -2.7767 H 1 noname 0.0593 37 H12 -5.8007 -2.8235 -2.8783 H 1 noname 0.0593 38 H13 -3.5650 -3.7976 -2.3352 H 1 noname 0.0260 39 H14 -3.8375 -5.0889 -3.5296 H 1 noname 0.0260 40 H15 -3.4325 -5.5041 -1.8467 H 1 noname 0.0260 41 H16 -5.4958 -6.7531 -1.7534 H 1 noname 0.2109 42 H17 -6.0542 0.2658 1.5498 H 1 noname 0.1318 43 H18 -7.3213 1.9336 -0.5502 H 1 noname 0.0581 44 H19 -6.5134 -3.5694 -4.9635 H 1 noname 0.2101 45 H20 -5.0498 1.1400 -1.4864 H 1 noname 0.0337 46 H21 -4.3326 1.8826 -0.0261 H 1 noname 0.0337 47 H22 -3.9661 4.1668 0.1231 H 1 noname 0.0625 48 H23 -6.1577 2.6240 -3.2097 H 1 noname 0.0625 49 H24 -7.9493 3.3208 2.6410 H 1 noname 0.2213 50 H25 -4.1381 6.4378 -0.8246 H 1 noname 0.0622 51 H26 -6.3130 4.9034 -4.1484 H 1 noname 0.0622 52 H27 -5.3456 6.7696 -2.9134 H 1 noname 0.0622 @BOND 1 11 1 1 2 1 41 1 3 2 14 1 4 2 44 1 5 3 16 2 6 4 19 1 7 4 49 1 8 5 19 2 9 6 16 1 10 17 6 1 11 6 42 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 26 1 16 8 12 1 17 8 29 1 18 8 30 1 19 9 13 1 20 9 27 1 21 9 28 1 22 10 12 1 23 10 13 1 24 10 16 1 25 10 31 1 26 11 14 1 27 11 15 1 28 12 34 1 29 12 35 1 30 13 32 1 31 13 33 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 15 40 1 37 17 18 1 38 17 19 1 39 17 43 1 40 18 20 1 41 18 45 1 42 18 46 1 43 20 21 2 44 20 22 1 45 21 23 1 46 21 47 1 47 22 24 2 48 22 48 1 49 23 25 2 50 23 50 1 51 24 25 1 52 24 51 1 53 25 52 1 @SUBSTRUCTURE 1 noname 1