@MOLECULE DB01970 60 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.6232 0.1670 0.2476 O.2 1 noname -0.2951 2 C1 -0.5256 -0.1541 0.6211 C.2 1 noname 0.0433 3 N1 -1.4317 0.7951 0.8926 N.3 1 noname -0.0667 4 C2 -0.8803 -1.5634 0.7614 C.3 1 noname 0.0214 5 C3 -1.3848 2.0295 0.2128 C.3 1 noname 0.0346 6 C4 -2.4320 0.5594 1.8580 C.3 1 noname 0.0291 7 C5 -1.4434 -2.0820 -0.5633 C.3 1 noname -0.0450 8 C6 -2.2320 1.9444 -1.0583 C.3 1 noname 0.0958 9 C7 -1.9295 1.0059 3.2324 C.3 1 noname 0.0564 10 C8 -1.8152 -3.5588 -0.4162 C.3 1 noname -0.0528 11 O2 -2.1848 3.1876 -1.7428 O.3 1 noname -0.3888 12 C9 -1.6818 0.8417 -1.9650 C.3 1 noname 0.1097 13 O3 -2.9369 0.7685 4.2047 O.3 1 noname -0.3949 14 C10 -2.3782 -4.0774 -1.7409 C.3 1 noname -0.0533 15 O4 -2.4682 0.7626 -3.1448 O.3 1 noname -0.3874 16 C11 -0.2334 1.1637 -2.3382 C.3 1 noname 0.1106 17 C12 -2.7500 -5.5542 -1.5938 C.3 1 noname -0.0533 18 O5 0.2773 0.1402 -3.1797 O.3 1 noname -0.3874 19 C13 -0.1825 2.5032 -3.0758 C.3 1 noname 0.1056 20 C14 -3.3130 -6.0728 -2.9186 C.3 1 noname -0.0535 21 O6 1.1618 2.8020 -3.4221 O.3 1 noname -0.3878 22 C15 -1.0297 2.4180 -4.3469 C.3 1 noname 0.0718 23 C16 -3.6848 -7.5497 -2.7715 C.3 1 noname -0.0561 24 O7 -0.9825 3.6612 -5.0314 O.3 1 noname -0.3934 25 C17 -4.2479 -8.0682 -4.0962 C.3 1 noname -0.0654 26 H1 0.0548 -2.0905 0.9505 H 1 noname 0.0361 27 H2 -1.6840 -1.5984 1.4970 H 1 noname 0.0361 28 H3 -1.8533 2.7475 0.8860 H 1 noname 0.0463 29 H4 -0.3430 2.1576 -0.0811 H 1 noname 0.0463 30 H5 -3.2640 1.2040 1.5745 H 1 noname 0.0459 31 H6 -2.5633 -0.5224 1.8791 H 1 noname 0.0459 32 H7 -2.3719 -1.5403 -0.7441 H 1 noname 0.0271 33 H8 -0.6331 -2.0324 -1.2906 H 1 noname 0.0271 34 H9 -3.2841 1.7800 -0.8252 H 1 noname 0.0642 35 H10 -1.0967 0.3612 3.5133 H 1 noname 0.0577 36 H11 -1.7974 2.0876 3.2086 H 1 noname 0.0577 37 H12 -0.8867 -4.1005 -0.2354 H 1 noname 0.0267 38 H13 -2.6255 -3.6084 0.3111 H 1 noname 0.0267 39 H14 -2.1576 3.9037 -1.1041 H 1 noname 0.2106 40 H15 -1.7632 -0.1382 -1.4945 H 1 noname 0.0656 41 H16 -2.5607 0.8571 5.0834 H 1 noname 0.2100 42 H17 -3.3067 -3.5357 -1.9217 H 1 noname 0.0266 43 H18 -1.5679 -4.0278 -2.4682 H 1 noname 0.0266 44 H19 -2.6174 -0.1589 -3.3687 H 1 noname 0.2106 45 H20 0.4124 1.1680 -1.4601 H 1 noname 0.0657 46 H21 -1.8215 -6.0959 -1.4130 H 1 noname 0.0266 47 H22 -3.5603 -5.6038 -0.8665 H 1 noname 0.0266 48 H23 0.6319 -0.5704 -2.6404 H 1 noname 0.2106 49 H24 -0.5073 3.3230 -2.4350 H 1 noname 0.0652 50 H25 -4.2415 -5.5312 -3.0994 H 1 noname 0.0266 51 H26 -2.5027 -6.0232 -3.6458 H 1 noname 0.0266 52 H27 1.6803 2.9173 -2.6224 H 1 noname 0.2106 53 H28 -0.5604 1.6985 -5.0179 H 1 noname 0.0591 54 H29 -2.0707 2.2885 -4.0508 H 1 noname 0.0591 55 H30 -2.7563 -8.0913 -2.5907 H 1 noname 0.0264 56 H31 -4.4951 -7.5992 -2.0442 H 1 noname 0.0264 57 H32 -0.9553 4.3774 -4.3927 H 1 noname 0.2101 58 H33 -4.2453 -9.1582 -4.0902 H 1 noname 0.0230 59 H34 -5.2688 -7.7080 -4.2229 H 1 noname 0.0230 60 H35 -3.6306 -7.7080 -4.9192 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 12 15 1 15 12 16 1 16 14 17 1 17 16 18 1 18 16 19 1 19 17 20 1 20 19 21 1 21 19 22 1 22 20 23 1 23 22 24 1 24 23 25 1 25 4 26 1 26 4 27 1 27 5 28 1 28 5 29 1 29 6 30 1 30 6 31 1 31 7 32 1 32 7 33 1 33 8 34 1 34 9 35 1 35 9 36 1 36 10 37 1 37 10 38 1 38 11 39 1 39 12 40 1 40 13 41 1 41 14 42 1 42 14 43 1 43 15 44 1 44 16 45 1 45 17 46 1 46 17 47 1 47 18 48 1 48 19 49 1 49 20 50 1 50 20 51 1 51 21 52 1 52 22 53 1 53 22 54 1 54 23 55 1 55 23 56 1 56 24 57 1 57 25 58 1 58 25 59 1 59 25 60 1 @SUBSTRUCTURE 1 noname 1