@MOLECULE 101324779 104 107 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6380 -3.1220 -0.0015 O.3 1 noname -0.3393 2 O2 5.1403 -3.9370 0.1354 O.3 1 noname -0.3914 3 O3 0.3702 -2.6658 3.5457 O.3 1 noname -0.3896 4 O4 4.1559 -7.7578 1.0386 O.3 1 noname -0.3839 5 O5 -1.8815 -4.0404 -1.7231 O.3 1 noname -0.3412 6 O6 -0.0767 0.2531 1.5950 O.3 1 noname -0.2076 7 O7 0.8165 -2.0946 -2.4583 O.3 1 noname -0.1998 8 O8 -0.3525 -5.2986 -3.7588 O.3 1 noname -0.3873 9 O9 -1.1064 -1.7021 -4.3263 O.3 1 noname -0.3874 10 O10 -4.7014 -3.3382 -2.0945 O.3 1 noname -0.3686 11 O11 -1.7269 0.8067 3.0242 O.2 1 noname -0.2553 12 O12 1.4038 -0.2565 -3.5957 O.2 1 noname -0.2546 13 C1 2.8035 -3.7596 1.2580 C.3 1 noname 0.0358 14 C2 0.2360 -5.9642 1.6942 C.3 1 noname -0.0147 15 C3 -0.0516 -5.0587 2.9376 C.3 1 noname -0.0086 16 C4 1.5749 -6.0609 1.0425 C.2 1 noname -0.0670 17 C5 1.7410 -2.8273 0.8256 C.2 1 noname -0.0385 18 C6 1.7508 -7.4019 0.4716 C.3 1 noname 0.0036 19 C7 0.2967 -2.9905 1.1132 C.3 1 noname 0.1092 20 C8 4.1045 -3.0810 0.6444 C.3 1 noname 0.0705 21 C9 -0.1543 -3.5309 2.5292 C.3 1 noname 0.0874 22 C10 -0.2311 -7.4333 1.8361 C.3 1 noname -0.0457 23 C11 2.5757 -5.1598 0.8297 C.2 1 noname -0.0693 24 C12 0.4146 -8.1266 0.6369 C.3 1 noname -0.0439 25 C13 2.2489 -1.7983 0.1208 C.2 1 noname -0.0480 26 C14 3.5058 -2.2404 -0.4566 C.3 1 noname -0.0039 27 C15 3.1245 -3.7390 2.7738 C.3 1 noname -0.0497 28 C16 1.6712 -0.4279 -0.0693 C.3 1 noname 0.0015 29 C17 0.7603 -5.4475 4.2124 C.3 1 noname -0.0594 30 C18 2.8341 -8.2701 1.1613 C.3 1 noname 0.0528 31 C19 -0.5108 -3.9088 -1.2220 C.3 1 noname 0.1881 32 C20 1.3073 0.3191 1.2415 C.3 1 noname 0.0627 33 C21 2.5879 0.6375 -0.6807 C.3 1 noname -0.0565 34 C22 0.5221 -3.4998 -2.3463 C.3 1 noname 0.1465 35 C23 -0.0813 -3.8975 -3.7262 C.3 1 noname 0.1144 36 C24 -2.3139 -3.0762 -2.7183 C.3 1 noname 0.1127 37 C25 -1.3755 -3.0613 -3.9762 C.3 1 noname 0.1112 38 C26 5.0633 -8.6252 1.7023 C.3 1 noname 0.0356 39 C27 -3.7605 -3.4005 -3.1520 C.3 1 noname 0.0769 40 C28 -0.5171 0.8644 2.7152 C.2 1 noname 0.1384 41 C29 1.6651 -1.4392 -3.3311 C.2 1 noname 0.1414 42 C30 -5.9248 -3.6498 -2.7448 C.3 1 noname 0.0806 43 C31 0.4196 1.5930 3.5657 C.3 1 noname 0.0220 44 C32 2.8762 -2.0064 -3.9469 C.3 1 noname 0.0220 45 C33 -5.8297 -5.0430 -3.3699 C.3 1 noname -0.0324 46 C34 -6.1976 -2.6169 -3.8401 C.3 1 noname -0.0324 47 C35 -6.9907 -3.6267 -1.7917 C.2 1 noname -0.0744 48 C36 -8.2353 -3.8905 -2.1794 C.2 1 noname -0.0864 49 H1 -0.4933 -5.6101 0.9731 H 1 noname 0.0352 50 H2 -1.0681 -5.3331 3.2817 H 1 noname 0.0333 51 H3 1.9624 -7.3282 -0.5994 H 1 noname 0.0372 52 H4 -0.0024 -1.9656 1.2728 H 1 noname 0.0680 53 H5 4.6201 -2.3106 1.2519 H 1 noname 0.0615 54 H6 -1.2238 -3.3099 2.5895 H 1 noname 0.0634 55 H7 -1.3160 -7.4803 1.7423 H 1 noname 0.0273 56 H8 0.1649 -7.8555 2.7597 H 1 noname 0.0273 57 H9 3.3254 -5.5109 0.2665 H 1 noname 0.0585 58 H10 -0.1986 -7.9649 -0.2497 H 1 noname 0.0274 59 H11 0.5266 -9.2020 0.7751 H 1 noname 0.0274 60 H12 3.3058 -2.8680 -1.3251 H 1 noname 0.0339 61 H13 4.1325 -1.4205 -0.8075 H 1 noname 0.0339 62 H14 3.9161 -4.4573 2.9873 H 1 noname 0.0243 63 H15 2.2307 -4.0049 3.3381 H 1 noname 0.0243 64 H16 3.4526 -2.7404 3.0622 H 1 noname 0.0243 65 H17 0.7936 -0.4446 -0.7069 H 1 noname 0.0370 66 H18 0.5024 -4.7713 5.0276 H 1 noname 0.0234 67 H19 0.5185 -6.4709 4.4990 H 1 noname 0.0234 68 H20 1.8269 -5.3717 4.0011 H 1 noname 0.0234 69 H21 2.5871 -8.3891 2.2162 H 1 noname 0.0572 70 H22 2.8483 -9.2604 0.7061 H 1 noname 0.0572 71 H23 -0.2284 -4.9362 -0.9771 H 1 noname 0.0952 72 H24 5.4713 -4.5132 0.8558 H 1 noname 0.2104 73 H25 -0.1337 -2.7947 4.3762 H 1 noname 0.2105 74 H26 1.6126 1.3624 1.1619 H 1 noname 0.0579 75 H27 1.9105 -0.0711 2.0613 H 1 noname 0.0579 76 H28 2.0460 1.5797 -0.7623 H 1 noname 0.0237 77 H29 2.9084 0.3157 -1.6716 H 1 noname 0.0237 78 H30 3.4612 0.7746 -0.0431 H 1 noname 0.0237 79 H31 1.4618 -4.0237 -2.1369 H 1 noname 0.0692 80 H32 0.6268 -3.7041 -4.5303 H 1 noname 0.0658 81 H33 -2.3251 -2.0847 -2.2473 H 1 noname 0.0657 82 H34 -1.8256 -3.4687 -4.8826 H 1 noname 0.0657 83 H35 6.0758 -8.2328 1.6084 H 1 noname 0.0529 84 H36 4.7961 -8.6925 2.7569 H 1 noname 0.0529 85 H37 5.0144 -9.6163 1.2512 H 1 noname 0.0529 86 H38 -4.0626 -2.7195 -3.9476 H 1 noname 0.0595 87 H39 -3.7951 -4.3936 -3.5997 H 1 noname 0.0595 88 H40 0.4799 -5.7958 -3.6169 H 1 noname 0.2106 89 H41 -0.5730 -1.6759 -5.1480 H 1 noname 0.2106 90 H42 0.1144 2.6374 3.6309 H 1 noname 0.0336 91 H43 1.4206 1.5330 3.1383 H 1 noname 0.0336 92 H44 0.4232 1.1526 4.5627 H 1 noname 0.0336 93 H45 2.7734 -1.9909 -5.0319 H 1 noname 0.0336 94 H46 3.0082 -3.0343 -3.6091 H 1 noname 0.0336 95 H47 3.7435 -1.4139 -3.6556 H 1 noname 0.0336 96 H48 -7.1367 -2.8560 -4.3393 H 1 noname 0.0263 97 H49 -6.2654 -1.6243 -3.3948 H 1 noname 0.0263 98 H50 -5.3852 -2.6345 -4.5666 H 1 noname 0.0263 99 H51 -6.7688 -5.2821 -3.8691 H 1 noname 0.0263 100 H52 -5.6354 -5.7788 -2.5897 H 1 noname 0.0263 101 H53 -5.0173 -5.0606 -4.0964 H 1 noname 0.0263 102 H54 -6.8021 -3.4143 -0.8434 H 1 noname 0.0599 103 H55 -8.9731 -3.8746 -1.5196 H 1 noname 0.0535 104 H56 -8.4238 -4.1029 -3.1278 H 1 noname 0.0535 @BOND 1 19 1 1 2 31 1 1 3 20 2 1 4 2 72 1 5 21 3 1 6 3 73 1 7 4 30 1 8 4 38 1 9 5 31 1 10 5 36 1 11 6 32 1 12 6 40 1 13 34 7 1 14 7 41 1 15 35 8 1 16 8 88 1 17 37 9 1 18 9 89 1 19 10 39 1 20 10 42 1 21 11 40 2 22 12 41 2 23 13 17 1 24 13 20 1 25 13 23 1 26 13 27 1 27 14 15 1 28 14 16 1 29 14 22 1 30 14 49 1 31 15 21 1 32 15 29 1 33 15 50 1 34 16 18 1 35 16 23 2 36 17 19 1 37 17 25 2 38 18 24 1 39 18 30 1 40 18 51 1 41 19 21 1 42 19 52 1 43 20 26 1 44 20 53 1 45 21 54 1 46 22 24 1 47 22 55 1 48 22 56 1 49 23 57 1 50 24 58 1 51 24 59 1 52 25 26 1 53 25 28 1 54 26 60 1 55 26 61 1 56 27 62 1 57 27 63 1 58 27 64 1 59 28 32 1 60 28 33 1 61 28 65 1 62 29 66 1 63 29 67 1 64 29 68 1 65 30 69 1 66 30 70 1 67 31 34 1 68 31 71 1 69 32 74 1 70 32 75 1 71 33 76 1 72 33 77 1 73 33 78 1 74 34 35 1 75 34 79 1 76 35 37 1 77 35 80 1 78 36 37 1 79 36 39 1 80 36 81 1 81 37 82 1 82 38 83 1 83 38 84 1 84 38 85 1 85 39 86 1 86 39 87 1 87 40 43 1 88 41 44 1 89 42 45 1 90 42 46 1 91 42 47 1 92 43 90 1 93 43 91 1 94 43 92 1 95 44 93 1 96 44 94 1 97 44 95 1 98 45 99 1 99 45 100 1 100 45 101 1 101 46 96 1 102 46 97 1 103 46 98 1 104 47 48 2 105 47 102 1 106 48 103 1 107 48 104 1 @SUBSTRUCTURE 1 noname 1