@MOLECULE 76970577 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -6.2815 -6.0032 -5.1755 O.3 1 noname -0.2071 2 O2 3.6943 -2.3792 -9.2312 O.3 1 noname -0.2765 3 O3 -7.1587 -4.4689 -6.8546 O.2 1 noname -0.2576 4 N1 -0.4408 -0.0651 -9.8587 N.3 1 noname -0.1284 5 N2 -4.4108 -2.9251 -6.3778 N.3 1 noname -0.1596 6 N3 -0.1643 1.1833 -7.3521 N.2 1 noname -0.2469 7 C1 -1.5493 -0.9702 -9.7659 C.3 1 noname 0.0086 8 C2 -2.1102 -1.0355 -8.3245 C.3 1 noname -0.0365 9 C3 -3.0685 -2.1854 -8.0430 C.3 1 noname -0.0388 10 C4 -3.4028 -2.0064 -6.5824 C.3 1 noname -0.0002 11 C5 -2.6424 -0.5322 -10.7635 C.3 1 noname -0.0494 12 C6 0.6835 -0.2459 -9.1410 C.2 1 noname 0.0219 13 C7 -4.8251 -3.0718 -5.1597 C.2 1 noname -0.0817 14 C8 -5.8150 -3.9162 -4.8933 C.2 1 noname 0.0653 15 C9 -6.1917 -4.2554 -3.5785 C.3 1 noname 0.0036 16 C10 0.7592 0.2881 -7.8202 C.2 1 noname -0.0020 17 C11 -6.4551 -5.7528 -3.7721 C.3 1 noname 0.0610 18 C12 1.6955 -1.1266 -9.6295 C.2 1 noname -0.0140 19 C13 1.8268 -0.1447 -6.9556 C.2 1 noname 0.0179 20 C14 -4.2174 -2.3252 -4.1022 C.3 1 noname -0.0292 21 C15 -6.5244 -4.7500 -5.8148 C.2 1 noname 0.1040 22 C16 2.7439 -1.5349 -8.7767 C.2 1 noname 0.0060 23 C17 2.7983 -1.0569 -7.4399 C.2 1 noname -0.0251 24 C18 1.8979 0.4055 -5.6487 C.2 1 noname -0.0562 25 C19 0.9399 1.3650 -5.2198 C.2 1 noname -0.0355 26 C20 -0.1054 1.7384 -6.0908 C.2 1 noname -0.0355 27 C21 3.2928 -3.7193 -8.9874 C.3 1 noname 0.0423 28 H1 -1.1608 -1.9514 -10.0534 H 1 noname 0.0465 29 H2 -2.5950 -0.0904 -8.0801 H 1 noname 0.0283 30 H3 -1.2803 -1.1665 -7.6301 H 1 noname 0.0283 31 H4 -3.9716 -2.0602 -8.6404 H 1 noname 0.0280 32 H5 -2.6369 -3.1650 -8.2481 H 1 noname 0.0280 33 H6 -3.7893 -1.0005 -6.4187 H 1 noname 0.0431 34 H7 -2.5484 -2.1594 -5.9231 H 1 noname 0.0431 35 H8 -0.7558 0.8449 -9.7425 H 1 noname 0.1285 36 H9 -3.4887 -1.2161 -10.6985 H 1 noname 0.0246 37 H10 -2.9721 0.4780 -10.5208 H 1 noname 0.0246 38 H11 -2.2385 -0.5492 -11.7757 H 1 noname 0.0246 39 H12 -5.1633 -2.7126 -6.9519 H 1 noname 0.1277 40 H13 -7.1251 -3.7519 -3.3266 H 1 noname 0.0342 41 H14 -5.4564 -3.9898 -2.8189 H 1 noname 0.0342 42 H15 -7.4821 -5.9810 -3.4867 H 1 noname 0.0576 43 H16 -5.7533 -6.3750 -3.2166 H 1 noname 0.0576 44 H17 1.6611 -1.4601 -10.5928 H 1 noname 0.0667 45 H18 -4.9700 -1.7036 -3.6171 H 1 noname 0.0290 46 H19 -3.7881 -3.0119 -3.3727 H 1 noname 0.0290 47 H20 -3.4307 -1.6909 -4.5108 H 1 noname 0.0290 48 H21 3.5449 -1.3736 -6.8214 H 1 noname 0.0657 49 H22 2.6400 0.1109 -5.0140 H 1 noname 0.0630 50 H23 1.0079 1.7797 -4.2904 H 1 noname 0.0638 51 H24 -0.8102 2.4119 -5.7907 H 1 noname 0.0839 52 H25 4.0601 -4.4009 -9.3544 H 1 noname 0.0535 53 H26 2.3537 -3.9170 -9.5043 H 1 noname 0.0535 54 H27 3.1564 -3.8685 -7.9163 H 1 noname 0.0535 @BOND 1 1 17 1 2 1 21 1 3 2 22 1 4 2 27 1 5 3 21 2 6 7 4 1 7 4 12 1 8 4 35 1 9 5 10 1 10 5 13 1 11 5 39 1 12 6 16 1 13 6 26 2 14 7 8 1 15 7 11 1 16 7 28 1 17 8 9 1 18 8 29 1 19 8 30 1 20 9 10 1 21 9 31 1 22 9 32 1 23 10 33 1 24 10 34 1 25 11 36 1 26 11 37 1 27 11 38 1 28 12 16 2 29 12 18 1 30 13 14 2 31 13 20 1 32 14 15 1 33 14 21 1 34 15 17 1 35 15 40 1 36 15 41 1 37 16 19 1 38 17 42 1 39 17 43 1 40 18 22 2 41 18 44 1 42 19 23 2 43 19 24 1 44 20 45 1 45 20 46 1 46 20 47 1 47 22 23 1 48 23 48 1 49 24 25 2 50 24 49 1 51 25 26 1 52 25 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 27 54 1 @SUBSTRUCTURE 1 noname 1