@MOLECULE DB06202 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 4.9167 2.0712 4.7385 O.3 1 noname -0.2747 2 C1 3.8805 1.7968 3.8988 C.2 1 noname -0.0031 3 C2 6.1447 2.0832 4.0014 C.3 1 noname 0.0661 4 C3 3.2234 2.8780 3.2115 C.2 1 noname -0.0299 5 C4 3.4662 0.4271 3.7798 C.2 1 noname -0.0299 6 C5 7.3513 2.2717 4.9230 C.3 1 noname 0.0223 7 C6 2.1373 2.5652 2.3405 C.2 1 noname -0.0479 8 C7 2.3877 0.1235 2.9073 C.2 1 noname -0.0479 9 N1 8.5906 2.2917 4.1456 N.3 1 noname -0.3009 10 C8 1.7476 1.1933 2.1957 C.2 1 noname -0.0634 11 C9 9.6821 2.5924 5.0532 C.3 1 noname -0.0016 12 C10 9.0192 0.9786 3.6200 C.3 1 noname -0.0016 13 C11 0.5883 0.8970 1.2893 C.3 1 noname 0.0337 14 C12 10.8945 2.3307 4.1554 C.3 1 noname -0.0392 15 C13 10.4891 1.1623 3.2469 C.3 1 noname -0.0392 16 C14 -0.5814 0.2572 2.0348 C.2 1 noname -0.0682 17 C15 0.9646 0.1293 -0.0583 C.3 1 noname 0.0268 18 C16 -1.0440 -1.0908 1.7258 C.2 1 noname -0.0445 19 C17 -1.2227 0.9561 3.1104 C.2 1 noname -0.0500 20 C18 2.2506 0.4980 -0.7956 C.2 1 noname -0.0553 21 C19 0.7874 -1.4273 0.1292 C.3 1 noname -0.0414 22 C20 -2.0441 -1.7574 2.4790 C.2 1 noname -0.0359 23 C21 -0.5784 -1.9119 0.6133 C.3 1 noname 0.0090 24 C22 -2.2323 0.2895 3.8588 C.2 1 noname -0.0401 25 C23 2.4055 1.8233 -1.3206 C.2 1 noname -0.0615 26 C24 3.3098 -0.4706 -1.0500 C.2 1 noname -0.0615 27 C25 -2.6255 -1.0455 3.5553 C.2 1 noname -0.0065 28 C26 3.5851 2.1951 -2.0634 C.2 1 noname -0.0624 29 C27 4.4801 -0.1516 -1.7950 C.2 1 noname -0.0624 30 O2 -3.5718 -1.6439 4.3095 O.3 1 noname -0.2866 31 C28 4.5795 1.1896 -2.2749 C.2 1 noname -0.0670 32 H1 6.2211 1.0896 3.5600 H 1 noname 0.0585 33 H2 6.0821 2.9616 3.3591 H 1 noname 0.0585 34 H3 3.5414 3.9116 3.3477 H 1 noname 0.0650 35 H4 3.9604 -0.3663 4.3405 H 1 noname 0.0650 36 H5 7.2667 3.2618 5.3710 H 1 noname 0.0454 37 H6 7.4152 1.3891 5.5595 H 1 noname 0.0454 38 H7 1.6178 3.3555 1.7986 H 1 noname 0.0626 39 H8 2.0584 -0.9085 2.7865 H 1 noname 0.0626 40 H9 9.6333 3.6550 5.2909 H 1 noname 0.0430 41 H10 9.6614 1.8532 5.8540 H 1 noname 0.0430 42 H11 8.9629 0.2676 4.4442 H 1 noname 0.0430 43 H12 8.4551 0.7980 2.7049 H 1 noname 0.0430 44 H13 0.2585 1.8990 1.0148 H 1 noname 0.0408 45 H14 11.0316 3.2083 3.5236 H 1 noname 0.0280 46 H15 11.7082 1.9861 4.7935 H 1 noname 0.0280 47 H16 11.0367 0.2739 3.5613 H 1 noname 0.0280 48 H17 10.5411 1.4962 2.2106 H 1 noname 0.0280 49 H18 0.2773 0.5234 -0.8069 H 1 noname 0.0362 50 H19 -0.9462 1.9815 3.3561 H 1 noname 0.0626 51 H20 0.8947 -1.8610 -0.8650 H 1 noname 0.0276 52 H21 1.4760 -1.7115 0.9250 H 1 noname 0.0276 53 H22 -2.3532 -2.7751 2.2404 H 1 noname 0.0653 54 H23 -0.4429 -2.9136 1.0211 H 1 noname 0.0316 55 H24 -1.2891 -1.7445 -0.1960 H 1 noname 0.0316 56 H25 -2.7155 0.8136 4.6835 H 1 noname 0.0650 57 H26 1.6170 2.5569 -1.1530 H 1 noname 0.0625 58 H27 3.2221 -1.4858 -0.6631 H 1 noname 0.0625 59 H28 3.7208 3.2042 -2.4526 H 1 noname 0.0622 60 H29 5.2562 -0.8925 -1.9871 H 1 noname 0.0622 61 H30 -3.3687 -1.5155 5.2390 H 1 noname 0.2181 62 H31 5.4713 1.4633 -2.8387 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 9 12 1 13 13 10 1 14 11 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 14 15 1 19 16 18 2 20 16 19 1 21 17 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 2 27 20 26 1 28 21 23 1 29 22 27 2 30 24 27 1 31 25 28 1 32 26 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 5 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 15 48 1 53 17 49 1 54 19 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 25 57 1 62 26 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 31 62 1 @SUBSTRUCTURE 1 noname 1