@MOLECULE 50314364 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 6.3542 -5.2621 -5.1921 O.2 1 noname -0.2789 2 C1 5.5301 -6.1716 -4.9548 C.2 1 noname 0.1111 3 C2 5.6831 -7.5103 -4.4182 C.2 1 noname 0.0421 4 C3 4.1002 -6.2510 -5.1203 C.2 1 noname 0.0604 5 C4 6.8525 -8.0973 -3.8458 C.2 1 noname 0.0474 6 C5 4.4391 -8.2037 -4.5101 C.2 1 noname 0.0508 7 O2 3.4841 -7.4525 -5.0976 O.3 1 noname -0.1827 8 C6 3.4155 -5.1094 -5.1182 C.2 1 noname 0.0302 9 O3 8.0048 -7.4142 -3.6775 O.3 1 noname -0.2765 10 C7 6.7041 -9.4594 -3.4678 C.2 1 noname -0.0267 11 C8 4.2816 -9.5473 -4.0466 C.2 1 noname -0.0239 12 C9 2.0510 -4.9322 -5.2118 C.2 1 noname -0.0168 13 C10 5.4738 -10.1583 -3.5742 C.2 1 noname -0.0231 14 C11 1.4138 -3.6947 -5.1686 C.2 1 noname -0.0337 15 C12 1.0545 -5.8673 -5.5328 C.2 1 noname -0.0980 16 C13 1.7963 -2.3741 -4.7656 C.2 1 noname -0.0062 17 C14 0.1399 -3.9117 -5.6998 C.2 1 noname 0.0770 18 N1 -0.0908 -5.2255 -5.8339 N.3 1 noname -0.0242 19 N2 2.9461 -2.1513 -4.0252 N.3 1 noname -0.1279 20 C15 0.9155 -1.2895 -5.0977 C.2 1 noname -0.0626 21 N3 -0.6689 -2.8500 -5.9932 N.2 1 noname -0.2869 22 C16 -1.3077 -5.8248 -6.2189 C.3 1 noname -0.0597 23 C17 3.9087 -1.1246 -4.3921 C.3 1 noname 0.0038 24 C18 3.1541 -2.9255 -2.8066 C.3 1 noname 0.0038 25 C19 -0.3226 -1.5489 -5.7345 C.2 1 noname -0.0081 26 C20 3.9105 -0.0491 -3.2674 C.3 1 noname -0.0288 27 C21 3.8227 -2.1766 -1.6262 C.3 1 noname -0.0288 28 C22 4.1453 -0.6614 -1.8487 C.3 1 noname 0.0353 29 C23 3.4193 0.1793 -0.7660 C.2 1 noname 0.0449 30 O4 2.6627 1.1286 -1.0641 O.2 1 noname -0.2939 31 N4 3.6743 -0.2079 0.6460 N.3 1 noname -0.0655 32 C24 2.4732 -0.4589 1.5175 C.3 1 noname 0.0323 33 C25 5.0813 -0.5016 1.1127 C.3 1 noname 0.0323 34 C26 2.7851 -1.5939 2.5604 C.3 1 noname 0.0713 35 C27 5.0657 -1.6728 2.1573 C.3 1 noname 0.0713 36 O5 4.0798 -1.3421 3.1600 O.3 1 noname -0.3721 37 C28 3.0082 -2.9704 1.9040 C.3 1 noname -0.0229 38 C29 4.5273 -3.0175 1.6194 C.3 1 noname -0.0229 39 H1 4.0415 -4.2214 -5.0302 H 1 noname 0.0658 40 H2 8.1808 -7.3098 -2.7396 H 1 noname 0.2182 41 H3 7.5723 -9.9916 -3.0791 H 1 noname 0.0650 42 H4 3.3236 -10.0672 -4.0530 H 1 noname 0.0650 43 H5 5.4434 -11.2077 -3.2810 H 1 noname 0.0624 44 H6 1.1568 -6.9524 -5.5466 H 1 noname 0.0798 45 H7 1.1891 -0.2604 -4.8645 H 1 noname 0.0655 46 H8 -1.8730 -6.1032 -5.3295 H 1 noname 0.0436 47 H9 -1.8886 -5.1188 -6.8124 H 1 noname 0.0436 48 H10 -1.1022 -6.7157 -6.8124 H 1 noname 0.0436 49 H11 4.8825 -1.6142 -4.3974 H 1 noname 0.0435 50 H12 3.5248 -0.6649 -5.3029 H 1 noname 0.0435 51 H13 2.1464 -3.1821 -2.4801 H 1 noname 0.0435 52 H14 3.8465 -3.7120 -3.1069 H 1 noname 0.0435 53 H15 -1.0061 -0.7508 -6.0241 H 1 noname 0.0840 54 H16 4.7684 0.5930 -3.4667 H 1 noname 0.0287 55 H17 2.9055 0.3729 -3.2533 H 1 noname 0.0287 56 H18 3.0865 -2.2014 -0.8228 H 1 noname 0.0287 57 H19 4.7894 -2.6626 -1.4948 H 1 noname 0.0287 58 H20 5.2298 -0.6086 -1.7529 H 1 noname 0.0398 59 H21 2.3140 0.4627 2.0772 H 1 noname 0.0462 60 H22 1.6957 -0.8334 0.8516 H 1 noname 0.0462 61 H23 5.6213 -0.8566 0.2349 H 1 noname 0.0462 62 H24 5.4181 0.3943 1.6343 H 1 noname 0.0462 63 H25 1.9798 -1.6009 3.2950 H 1 noname 0.0616 64 H26 6.0783 -1.7784 2.5465 H 1 noname 0.0616 65 H27 2.7827 -3.7348 2.6476 H 1 noname 0.0294 66 H28 2.4876 -2.9712 0.9463 H 1 noname 0.0294 67 H29 4.6640 -3.0224 0.5380 H 1 noname 0.0294 68 H30 4.9558 -3.8148 2.2266 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 34 37 1 42 35 38 1 43 35 36 1 44 37 38 1 45 8 39 1 46 9 40 1 47 10 41 1 48 11 42 1 49 13 43 1 50 15 44 1 51 20 45 1 52 22 46 1 53 22 47 1 54 22 48 1 55 23 49 1 56 23 50 1 57 24 51 1 58 24 52 1 59 25 53 1 60 26 54 1 61 26 55 1 62 27 56 1 63 27 57 1 64 28 58 1 65 32 59 1 66 32 60 1 67 33 61 1 68 33 62 1 69 34 63 1 70 35 64 1 71 37 65 1 72 37 66 1 73 38 67 1 74 38 68 1 @SUBSTRUCTURE 1 noname 1