@MOLECULE 91810598 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 3.1381 4.7119 -3.8589 O.3 1 noname -0.3349 2 O2 2.4774 3.5596 -5.8040 O.3 1 noname -0.3457 3 O3 3.1946 2.0757 0.7071 O.3 1 noname -0.3926 4 O4 5.8423 4.8896 -3.3706 O.2 1 noname -0.2770 5 O5 5.7800 2.8734 -6.3085 O.3 1 noname -0.3883 6 O6 -4.1170 2.4644 0.7834 O.2 1 noname -0.3030 7 C1 3.6914 2.7185 -2.5439 C.3 1 noname 0.0125 8 C2 2.2622 2.1374 -2.8915 C.3 1 noname -0.0233 9 C3 3.9470 3.5058 -3.9026 C.3 1 noname 0.1634 10 C4 1.5803 1.4848 -1.6546 C.3 1 noname -0.0130 11 C5 3.2017 2.6302 -4.9845 C.3 1 noname 0.0979 12 C6 1.2255 2.7224 -0.7223 C.3 1 noname 0.0043 13 C7 2.3260 1.5406 -4.2886 C.3 1 noname -0.0192 14 C8 3.6829 3.5503 -1.2069 C.3 1 noname -0.0176 15 C9 2.6368 3.1245 -0.0946 C.3 1 noname 0.0593 16 C10 -0.2224 2.6627 0.0010 C.3 1 noname 0.0168 17 C11 4.7997 1.6403 -2.2907 C.3 1 noname -0.0559 18 C12 5.3432 4.0479 -4.1607 C.2 1 noname 0.1763 19 C13 0.6168 0.4266 -1.7839 C.2 1 noname -0.0719 20 C14 2.4141 4.8101 -5.0900 C.3 1 noname 0.1593 21 C15 -1.0219 1.4213 -0.3545 C.2 1 noname -0.0257 22 C16 -0.5127 0.3841 -1.0643 C.2 1 noname -0.0566 23 C17 -0.0035 2.7702 1.5362 C.3 1 noname -0.0516 24 C18 -1.1341 3.8194 -0.3293 C.2 1 noname -0.0392 25 C19 0.9314 5.1613 -4.8492 C.3 1 noname -0.0018 26 C20 6.2384 3.7425 -5.3068 C.3 1 noname 0.1049 27 C21 -2.3685 1.3851 -0.1614 C.2 1 noname 0.0277 28 C22 -2.4763 3.7397 -0.2104 C.2 1 noname 0.0168 29 C23 0.7333 6.5038 -4.1312 C.3 1 noname -0.0513 30 C24 -3.0287 2.5359 0.1824 C.2 1 noname 0.0659 31 C25 -0.7622 6.7633 -3.9384 C.3 1 noname -0.0652 32 H1 1.5408 2.9029 -3.1867 H 1 noname 0.0316 33 H2 2.3566 0.8739 -1.1863 H 1 noname 0.0353 34 H3 3.8495 2.0090 -5.6018 H 1 noname 0.0640 35 H4 1.0714 3.6193 -1.3272 H 1 noname 0.0347 36 H5 1.3290 1.5397 -4.7292 H 1 noname 0.0297 37 H6 2.8423 0.5807 -4.2753 H 1 noname 0.0297 38 H7 3.5573 4.6081 -1.4379 H 1 noname 0.0300 39 H8 4.6815 3.5107 -0.7719 H 1 noname 0.0300 40 H9 2.5442 3.9809 0.5720 H 1 noname 0.0603 41 H10 5.7428 2.1358 -2.0601 H 1 noname 0.0237 42 H11 4.5069 1.0082 -1.4523 H 1 noname 0.0237 43 H12 4.9205 1.0267 -3.1834 H 1 noname 0.0237 44 H13 0.8516 -0.3820 -2.3203 H 1 noname 0.0579 45 H14 2.8685 5.5773 -5.7211 H 1 noname 0.0922 46 H15 -1.0006 -0.4794 -1.1204 H 1 noname 0.0622 47 H16 -0.9671 2.7321 2.0442 H 1 noname 0.0243 48 H17 0.4921 3.7131 1.7673 H 1 noname 0.0243 49 H18 0.6181 1.9408 1.8735 H 1 noname 0.0243 50 H19 -0.7709 4.6759 -0.6607 H 1 noname 0.0586 51 H20 4.0572 2.3659 1.0705 H 1 noname 0.2104 52 H21 0.4024 5.1773 -5.8021 H 1 noname 0.0318 53 H22 0.4650 4.3897 -4.2366 H 1 noname 0.0318 54 H23 6.5778 4.6734 -5.7609 H 1 noname 0.0647 55 H24 7.1563 3.3395 -4.8788 H 1 noname 0.0647 56 H25 -2.9361 0.5871 -0.3763 H 1 noname 0.0666 57 H26 -3.0656 4.5060 -0.4418 H 1 noname 0.0660 58 H27 1.1665 7.3041 -4.7311 H 1 noname 0.0265 59 H28 1.2247 6.4718 -3.1588 H 1 noname 0.0265 60 H29 6.4738 2.7685 -6.9926 H 1 noname 0.2106 61 H30 -0.9029 7.7165 -3.4287 H 1 noname 0.0230 62 H31 -1.2537 6.7953 -4.9108 H 1 noname 0.0230 63 H32 -1.1955 5.9630 -3.3385 H 1 noname 0.0230 @BOND 1 1 9 1 2 1 20 1 3 2 11 1 4 2 20 1 5 15 3 1 6 3 51 1 7 4 18 2 8 5 26 1 9 5 60 1 10 6 30 2 11 7 8 1 12 7 9 1 13 7 14 1 14 7 17 1 15 8 10 1 16 8 13 1 17 8 32 1 18 9 11 1 19 9 18 1 20 10 12 1 21 10 19 1 22 10 33 1 23 11 13 1 24 11 34 1 25 12 15 1 26 12 16 1 27 12 35 1 28 13 36 1 29 13 37 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 40 1 34 16 21 1 35 16 23 1 36 16 24 1 37 17 41 1 38 17 42 1 39 17 43 1 40 18 26 1 41 19 22 2 42 19 44 1 43 20 25 1 44 20 45 1 45 21 22 1 46 21 27 2 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 28 2 52 24 50 1 53 25 29 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 27 30 1 59 27 56 1 60 28 30 1 61 28 57 1 62 29 31 1 63 29 58 1 64 29 59 1 65 31 61 1 66 31 62 1 67 31 63 1 @SUBSTRUCTURE 1 noname 1