@MOLECULE DB02102 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 0.2281 -3.1142 1.9100 O.2 1 noname -0.2894 2 C1 0.3574 -1.9895 1.3800 C.2 1 noname -0.0268 3 N1 -0.4552 -0.8055 1.7714 N.3 1 noname -0.0539 4 N2 1.3361 -1.7072 0.2999 N.3 1 noname -0.0539 5 C2 0.2897 0.2242 2.5311 C.3 1 noname 0.0514 6 C3 -1.8209 -0.6753 1.4458 C.3 1 noname 0.0326 7 C4 2.5165 -1.0468 0.8441 C.3 1 noname 0.0514 8 C5 1.1504 -2.0317 -1.0596 C.3 1 noname 0.0326 9 C6 1.2186 1.1274 1.6446 C.3 1 noname 0.0979 10 C7 -0.6978 1.1061 3.2980 C.3 1 noname -0.0090 11 C8 -1.9518 -0.0069 0.1544 C.2 1 noname -0.0524 12 C9 2.3105 0.4771 0.7322 C.3 1 noname 0.0979 13 C10 2.6837 -1.4322 2.3153 C.3 1 noname -0.0090 14 C11 1.6744 -3.3699 -1.3165 C.2 1 noname -0.0524 15 O2 0.4207 2.0116 0.8712 O.3 1 noname -0.3886 16 C12 -1.4693 0.2816 4.2235 C.2 1 noname -0.0542 17 C13 -2.6399 1.1972 0.0616 C.2 1 noname -0.0627 18 C14 -1.3882 -0.5747 -0.9823 C.2 1 noname -0.0850 19 O3 3.5509 1.1384 0.9336 O.3 1 noname -0.3886 20 C15 3.8658 -0.7709 2.8603 C.2 1 noname -0.0542 21 C16 0.8308 -4.3671 -1.7921 C.2 1 noname -0.0627 22 C17 3.0168 -3.6469 -1.0856 C.2 1 noname -0.0850 23 C18 -2.4357 0.8653 5.0343 C.2 1 noname -0.0568 24 C19 -1.2374 -1.0871 4.2939 C.2 1 noname -0.0568 25 C20 -2.7645 1.8336 -1.1678 C.2 1 noname -0.0347 26 C21 -1.5128 0.0616 -2.2118 C.2 1 noname -0.0633 27 C22 4.2234 -0.9704 4.1886 C.2 1 noname -0.0568 28 C23 4.6335 0.0582 2.0509 C.2 1 noname -0.0568 29 C24 1.3297 -5.6413 -2.0366 C.2 1 noname -0.0347 30 C25 3.5157 -4.9210 -1.3302 C.2 1 noname -0.0633 31 C26 -3.1702 0.0804 5.9155 C.2 1 noname -0.0604 32 C27 -1.9719 -1.8721 5.1751 C.2 1 noname -0.0604 33 N3 -3.4279 2.9944 -1.2573 N.3 1 noname -0.1556 34 C28 -2.2010 1.2658 -2.3046 C.2 1 noname -0.0707 35 C29 5.3488 -0.3409 4.7075 C.2 1 noname -0.0604 36 C30 5.7589 0.6878 2.5697 C.2 1 noname -0.0604 37 N4 0.5165 -6.6026 -2.4951 N.3 1 noname -0.1556 38 C31 2.6721 -5.9182 -1.8057 C.2 1 noname -0.0707 39 C32 -2.9383 -1.2883 5.9859 C.2 1 noname -0.0616 40 C33 6.1166 0.4882 3.8980 C.2 1 noname -0.0616 41 H1 0.9107 -0.3595 3.2106 H 1 noname 0.0504 42 H2 -2.2029 -1.6894 1.3277 H 1 noname 0.0486 43 H3 -2.2510 -0.0153 2.1991 H 1 noname 0.0486 44 H4 3.3780 -1.3848 0.2682 H 1 noname 0.0504 45 H5 0.0726 -2.0680 -1.2186 H 1 noname 0.0486 46 H6 1.7614 -1.3286 -1.6258 H 1 noname 0.0486 47 H7 1.7854 1.7252 2.3584 H 1 noname 0.0645 48 H8 -0.1167 1.7889 3.9178 H 1 noname 0.0333 49 H9 -1.4151 1.5000 2.5781 H 1 noname 0.0333 50 H10 2.0119 0.6560 -0.3008 H 1 noname 0.0645 51 H11 1.8333 -1.0238 2.8613 H 1 noname 0.0333 52 H12 2.8936 -2.5011 2.3539 H 1 noname 0.0333 53 H13 -0.0893 2.5768 1.4560 H 1 noname 0.2106 54 H14 -3.0818 1.6424 0.9530 H 1 noname 0.0642 55 H15 -0.8486 -1.5190 -0.9096 H 1 noname 0.0626 56 H16 3.7171 1.2271 1.8749 H 1 noname 0.2106 57 H17 -0.2218 -4.1500 -1.9732 H 1 noname 0.0642 58 H18 3.6783 -2.8649 -0.7127 H 1 noname 0.0626 59 H19 -2.6175 1.9386 4.9792 H 1 noname 0.0625 60 H20 -0.4795 -1.5449 3.6581 H 1 noname 0.0625 61 H21 -1.0709 -0.3836 -3.1032 H 1 noname 0.0623 62 H22 3.6213 -1.6206 4.8234 H 1 noname 0.0625 63 H23 4.3531 0.2147 1.0093 H 1 noname 0.0625 64 H24 4.5683 -5.1382 -1.1491 H 1 noname 0.0623 65 H25 -3.9280 0.5382 6.5513 H 1 noname 0.0622 66 H26 -1.7900 -2.9454 5.2303 H 1 noname 0.0622 67 H27 -2.9185 3.8659 -1.2910 H 1 noname 0.1242 68 H28 -4.4373 2.9979 -1.2910 H 1 noname 0.1242 69 H29 -2.2987 1.7648 -3.2687 H 1 noname 0.0639 70 H30 5.6292 -0.4974 5.7491 H 1 noname 0.0622 71 H31 6.3610 1.3380 1.9350 H 1 noname 0.0622 72 H32 -0.4578 -6.4000 -2.6678 H 1 noname 0.1242 73 H33 0.8779 -7.5298 -2.6678 H 1 noname 0.1242 74 H34 3.0633 -6.9173 -1.9975 H 1 noname 0.0639 75 H35 -3.5142 -1.9039 6.6769 H 1 noname 0.0622 76 H36 6.9991 0.9819 4.3049 H 1 noname 0.0622 @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 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 9 15 1 15 9 12 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 1 20 13 20 1 21 14 21 2 22 14 22 1 23 16 23 2 24 16 24 1 25 17 25 1 26 18 26 2 27 20 27 2 28 20 28 1 29 21 29 1 30 22 30 2 31 23 31 1 32 24 32 2 33 25 33 1 34 25 34 2 35 26 34 1 36 27 35 1 37 28 36 2 38 29 37 1 39 29 38 2 40 30 38 1 41 31 39 2 42 32 39 1 43 35 40 2 44 36 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 10 48 1 53 10 49 1 54 12 50 1 55 13 51 1 56 13 52 1 57 15 53 1 58 17 54 1 59 18 55 1 60 19 56 1 61 21 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 26 61 1 66 27 62 1 67 28 63 1 68 30 64 1 69 31 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 35 70 1 75 36 71 1 76 37 72 1 77 37 73 1 78 38 74 1 79 39 75 1 80 40 76 1 @SUBSTRUCTURE 1 noname 1