@MOLECULE DB02505 88 92 1 SMALL USER_CHARGES @ATOM 1 O1 4.4696 3.5195 3.1001 O.2 1 noname -0.2947 2 C1 3.2815 3.9042 3.1534 C.2 1 noname 0.0146 3 N1 2.6138 4.3379 1.8727 N.3 1 noname -0.0627 4 C2 2.6011 3.9096 4.4785 C.2 1 noname -0.0201 5 C3 2.6093 5.8155 1.5082 C.3 1 noname 0.0202 6 C4 3.2809 3.6573 0.6986 C.3 1 noname 0.0315 7 C5 2.9032 2.8456 5.4056 C.2 1 noname -0.0189 8 C6 1.7350 4.9812 4.8759 C.2 1 noname -0.0189 9 C7 2.9354 6.9458 2.5755 C.3 1 noname -0.0241 10 C8 1.3395 6.1519 0.6422 C.3 1 noname -0.0241 11 C9 3.3709 2.1791 0.6637 C.2 1 noname -0.0470 12 C10 2.3618 2.8913 6.7342 C.2 1 noname -0.0500 13 C11 1.1876 5.0476 6.1901 C.2 1 noname -0.0500 14 C12 1.7251 7.8302 3.0309 C.3 1 noname 0.0002 15 C13 0.1355 6.7560 1.4270 C.3 1 noname 0.0002 16 C14 4.6850 1.6181 0.6544 C.2 1 noname -0.0484 17 C15 2.1779 1.3950 0.7440 C.2 1 noname -0.0484 18 C16 1.5265 4.0015 7.0990 C.2 1 noname -0.0398 19 N2 0.4496 7.0623 2.8518 N.3 1 noname -0.2960 20 C17 4.8001 0.2157 0.8637 C.2 1 noname -0.0450 21 C18 2.3281 -0.0056 0.9561 C.2 1 noname -0.0450 22 C19 1.0011 4.0619 8.4599 C.3 1 noname 0.0084 23 C20 -0.5971 7.9293 3.4100 C.3 1 noname 0.0545 24 C21 3.6358 -0.6228 1.0788 C.2 1 noname -0.0400 25 C22 -0.3482 3.3430 8.5180 C.3 1 noname -0.0492 26 C23 -1.8777 7.4495 3.9869 C.2 1 noname -0.0390 27 C24 3.7845 -2.0545 1.4235 C.2 1 noname -0.0402 28 C25 -0.8988 3.4063 9.9441 C.3 1 noname -0.0532 29 N3 -2.1360 7.5067 5.3060 N.2 1 noname -0.2345 30 N4 -2.9729 7.1313 3.2794 N.3 1 noname -0.0452 31 C26 2.6356 -2.9282 1.6065 C.2 1 noname -0.0454 32 C27 5.0934 -2.6715 1.5796 C.2 1 noname -0.0454 33 C28 -2.2481 2.6874 10.0023 C.3 1 noname -0.0561 34 C29 -3.4543 7.3816 5.4180 C.2 1 noname 0.0094 35 C30 -3.9729 7.1535 4.1540 C.2 1 noname -0.0737 36 C31 2.7662 -4.3260 1.8783 C.2 1 noname -0.0500 37 C32 5.2649 -4.0635 1.8500 C.2 1 noname -0.0500 38 C33 -2.7987 2.7507 11.4284 C.3 1 noname -0.0654 39 C34 4.0873 -4.8610 1.9837 C.2 1 noname -0.0492 40 C35 4.2406 -6.2902 2.2400 C.3 1 noname 0.0588 41 C36 4.3017 -7.0085 0.9704 C.2 1 noname 0.1412 42 O2 3.4478 -7.8819 0.7047 O.2 1 noname -0.2529 43 O3 5.2804 -6.7295 0.0834 O.3 1 noname -0.2083 44 C37 5.3398 -7.4281 -1.1514 C.3 1 noname 0.0453 45 H1 3.5429 5.8263 0.9458 H 1 noname 0.0473 46 H2 2.6600 3.9061 -0.1620 H 1 noname 0.0486 47 H3 4.3196 3.9860 0.7346 H 1 noname 0.0486 48 H4 3.5370 2.0117 5.1040 H 1 noname 0.0630 49 H5 1.4863 5.7653 4.1608 H 1 noname 0.0630 50 H6 3.2552 6.4181 3.4741 H 1 noname 0.0296 51 H7 3.6173 7.6339 2.0758 H 1 noname 0.0296 52 H8 1.6535 6.9336 -0.0495 H 1 noname 0.0296 53 H9 0.9828 5.1960 0.2589 H 1 noname 0.0296 54 H10 2.5804 2.0997 7.4509 H 1 noname 0.0625 55 H11 0.5345 5.8675 6.4887 H 1 noname 0.0625 56 H12 1.8266 7.9986 4.1031 H 1 noname 0.0431 57 H13 1.6636 8.6786 2.3494 H 1 noname 0.0431 58 H14 -0.0841 7.7215 0.9714 H 1 noname 0.0431 59 H15 -0.6333 5.9843 1.4659 H 1 noname 0.0431 60 H16 5.5673 2.2375 0.4935 H 1 noname 0.0626 61 H17 1.1912 1.8479 0.6472 H 1 noname 0.0626 62 H18 5.7975 -0.2239 0.8592 H 1 noname 0.0629 63 H19 1.4272 -0.6153 1.0257 H 1 noname 0.0629 64 H20 1.7011 3.4986 9.0768 H 1 noname 0.0316 65 H21 0.8209 5.1172 8.6651 H 1 noname 0.0316 66 H22 -0.0987 8.4077 4.2531 H 1 noname 0.0511 67 H23 -0.9089 8.5248 2.5519 H 1 noname 0.0511 68 H24 -1.0347 3.9110 7.8902 H 1 noname 0.0270 69 H25 -0.1545 2.2923 8.3019 H 1 noname 0.0270 70 H26 -0.2123 2.8384 10.5720 H 1 noname 0.0266 71 H27 -1.0925 4.4570 10.1603 H 1 noname 0.0266 72 H28 -3.0323 6.9192 2.2937 H 1 noname 0.1534 73 H29 1.6290 -2.5160 1.5365 H 1 noname 0.0629 74 H30 5.9911 -2.0599 1.4894 H 1 noname 0.0629 75 H31 -2.9346 3.2554 9.3744 H 1 noname 0.0264 76 H32 -2.0544 1.6367 9.7862 H 1 noname 0.0264 77 H33 -4.0008 7.4521 6.3585 H 1 noname 0.0853 78 H34 -5.0198 7.0115 3.8855 H 1 noname 0.0805 79 H35 1.8892 -4.9615 2.0010 H 1 noname 0.0625 80 H36 6.2581 -4.5011 1.9506 H 1 noname 0.0625 81 H37 -2.9448 1.7390 11.8068 H 1 noname 0.0230 82 H38 -2.0915 3.2792 12.0678 H 1 noname 0.0230 83 H39 -3.7520 3.2792 11.4267 H 1 noname 0.0230 84 H40 5.2091 -6.4212 2.7226 H 1 noname 0.0422 85 H41 3.3316 -6.6187 2.7439 H 1 noname 0.0422 86 H42 5.3307 -8.5015 -0.9624 H 1 noname 0.0536 87 H43 4.4783 -7.1595 -1.7627 H 1 noname 0.0536 88 H44 6.2562 -7.1595 -1.6771 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 15 1 15 11 16 2 16 11 17 1 17 12 18 2 18 13 18 1 19 14 19 1 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 27 31 2 34 27 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 32 37 2 40 33 38 1 41 34 35 2 42 36 39 2 43 37 39 1 44 39 40 1 45 40 41 1 46 41 42 2 47 41 43 1 48 43 44 1 49 5 45 1 50 6 46 1 51 6 47 1 52 7 48 1 53 8 49 1 54 9 50 1 55 9 51 1 56 10 52 1 57 10 53 1 58 12 54 1 59 13 55 1 60 14 56 1 61 14 57 1 62 15 58 1 63 15 59 1 64 16 60 1 65 17 61 1 66 20 62 1 67 21 63 1 68 22 64 1 69 22 65 1 70 23 66 1 71 23 67 1 72 25 68 1 73 25 69 1 74 28 70 1 75 28 71 1 76 30 72 1 77 31 73 1 78 32 74 1 79 33 75 1 80 33 76 1 81 34 77 1 82 35 78 1 83 36 79 1 84 37 80 1 85 38 81 1 86 38 82 1 87 38 83 1 88 40 84 1 89 40 85 1 90 44 86 1 91 44 87 1 92 44 88 1 @SUBSTRUCTURE 1 noname 1