@MOLECULE 87621744 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.5726 -0.4082 1.7174 O.3 1 noname -0.3643 2 O2 3.1796 4.4308 3.6547 O.2 1 noname -0.2886 3 O3 5.7346 5.2901 1.3372 O.3 1 noname -0.3885 4 O4 -3.0650 3.7753 -0.5461 O.2 1 noname -0.3034 5 C1 0.3682 0.3293 0.4980 C.3 1 noname 0.1105 6 C2 1.7110 0.5198 -0.3190 C.3 1 noname -0.0047 7 C3 2.6481 2.2129 1.5216 C.3 1 noname -0.0167 8 C4 2.2253 1.9483 0.0246 C.3 1 noname -0.0292 9 C5 0.3148 0.9921 1.9001 C.3 1 noname 0.0895 10 C6 1.4515 1.8771 2.4737 C.3 1 noname -0.0174 11 C7 -0.9944 0.2599 -0.3190 C.3 1 noname 0.0391 12 C8 3.0489 3.7459 1.3950 C.3 1 noname 0.0283 13 C9 3.3323 2.5680 -0.8371 C.3 1 noname -0.0462 14 C10 3.6827 3.8314 -0.0703 C.3 1 noname -0.0336 15 C11 1.5116 0.3131 -1.8594 C.3 1 noname -0.0435 16 C12 -0.7888 1.2477 -1.4387 C.2 1 noname -0.0277 17 C13 3.7789 1.3060 2.1003 C.3 1 noname -0.0586 18 C14 0.2834 1.0652 -2.4362 C.3 1 noname -0.0302 19 C15 -1.2540 -1.1808 -0.8617 C.3 1 noname -0.0494 20 C16 -2.1773 0.5659 0.5119 C.2 1 noname -0.0378 21 C17 3.7649 4.4076 2.5475 C.2 1 noname 0.1538 22 C18 3.2339 5.0636 -0.8957 C.3 1 noname -0.0618 23 C19 -1.4904 2.4086 -1.4718 C.2 1 noname 0.0222 24 C20 -2.8354 1.7326 0.4205 C.2 1 noname 0.0171 25 C21 5.0645 5.0796 2.5755 C.3 1 noname 0.1020 26 C22 -2.4754 2.6733 -0.5285 C.2 1 noname 0.0643 27 H1 2.4523 -0.2232 -0.0138 H 1 noname 0.0337 28 H2 1.3834 2.6146 -0.2170 H 1 noname 0.0312 29 H3 -0.6273 1.1033 2.4278 H 1 noname 0.0634 30 H4 1.0290 2.8019 2.8663 H 1 noname 0.0300 31 H5 1.8984 1.3506 3.3170 H 1 noname 0.0300 32 H6 2.0757 4.2769 1.3912 H 1 noname 0.0392 33 H7 2.9264 2.8359 -1.8126 H 1 noname 0.0272 34 H8 4.1947 1.9020 -0.8658 H 1 noname 0.0272 35 H9 4.7604 3.7692 -0.0655 H 1 noname 0.0307 36 H10 1.4195 -0.7515 -2.0742 H 1 noname 0.0274 37 H11 2.4128 0.6180 -2.3913 H 1 noname 0.0274 38 H12 3.9766 1.5873 3.1347 H 1 noname 0.0236 39 H13 3.4640 0.2632 2.0612 H 1 noname 0.0236 40 H14 4.6857 1.4342 1.5092 H 1 noname 0.0236 41 H15 -0.1076 0.5181 -3.2940 H 1 noname 0.0313 42 H16 0.5528 2.0585 -2.7951 H 1 noname 0.0313 43 H17 -2.1925 -1.1967 -1.4158 H 1 noname 0.0243 44 H18 -1.3133 -1.8784 -0.0263 H 1 noname 0.0243 45 H19 -0.4373 -1.4730 -1.5218 H 1 noname 0.0243 46 H20 -2.4847 -0.0654 1.2230 H 1 noname 0.0587 47 H21 3.7127 5.0392 -1.8746 H 1 noname 0.0233 48 H22 2.1512 5.0428 -1.0202 H 1 noname 0.0233 49 H23 3.5220 5.9756 -0.3729 H 1 noname 0.0233 50 H24 -1.3261 3.1142 -2.1650 H 1 noname 0.0663 51 H25 -3.5810 1.9242 1.0525 H 1 noname 0.0660 52 H26 4.9718 6.0282 3.1043 H 1 noname 0.0646 53 H27 5.7030 4.4951 3.2379 H 1 noname 0.0646 54 H28 6.5865 5.7462 1.5003 H 1 noname 0.2106 @BOND 1 5 1 1 2 1 9 1 3 2 21 2 4 3 25 1 5 3 54 1 6 4 26 2 7 5 6 1 8 5 9 1 9 5 11 1 10 6 8 1 11 6 15 1 12 6 27 1 13 7 8 1 14 7 10 1 15 7 12 1 16 7 17 1 17 8 13 1 18 8 28 1 19 9 10 1 20 9 29 1 21 10 30 1 22 10 31 1 23 11 16 1 24 11 19 1 25 11 20 1 26 12 14 1 27 12 21 1 28 12 32 1 29 13 14 1 30 13 33 1 31 13 34 1 32 14 22 1 33 14 35 1 34 15 18 1 35 15 36 1 36 15 37 1 37 16 18 1 38 16 23 2 39 17 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 24 2 48 20 46 1 49 21 25 1 50 22 47 1 51 22 48 1 52 22 49 1 53 23 26 1 54 23 50 1 55 24 26 1 56 24 51 1 57 25 52 1 58 25 53 1 @SUBSTRUCTURE 1 noname 1