@MOLECULE DB07567 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 0.1265 -0.5647 1.2758 O.3 1 noname -0.2708 2 C1 -1.1908 -0.1558 1.2558 C.2 1 noname -0.0156 3 C2 0.7953 -0.7481 0.0064 C.3 1 noname 0.0967 4 C3 -1.7480 0.6579 0.2083 C.2 1 noname -0.0148 5 C4 -1.9630 -0.5171 2.4046 C.2 1 noname -0.0212 6 C5 2.2099 -1.1469 0.2769 C.2 1 noname -0.0529 7 C6 0.5415 0.4322 -1.0145 C.3 1 noname 0.0283 8 C7 -3.0648 1.2170 0.3641 C.2 1 noname -0.0242 9 C8 -0.9349 0.9556 -1.0192 C.3 1 noname 0.0355 10 C9 -3.2848 -0.0065 2.5055 C.2 1 noname -0.0293 11 C10 2.6473 -2.4301 -0.1951 C.2 1 noname -0.0389 12 C11 3.0834 -0.2754 1.0135 C.2 1 noname -0.0389 13 C12 1.4435 1.6127 -0.9633 C.2 1 noname -0.0651 14 C13 -3.8211 0.8639 1.5130 C.2 1 noname -0.0139 15 C14 -1.5756 0.6147 -2.3850 C.3 1 noname -0.0576 16 C15 3.9894 -2.8318 0.0519 C.2 1 noname -0.0268 17 C16 4.4243 -0.6545 1.2507 C.2 1 noname -0.0268 18 C17 2.2238 1.9049 -2.1407 C.2 1 noname -0.0492 19 C18 1.5240 2.4583 0.2032 C.2 1 noname -0.0492 20 O2 -5.0670 1.3604 1.6672 O.3 1 noname -0.2879 21 C19 4.8503 -1.9360 0.7782 C.2 1 noname 0.0007 22 C20 3.0870 3.0398 -2.1525 C.2 1 noname -0.0321 23 C21 2.3927 3.5834 0.2127 C.2 1 noname -0.0321 24 O3 6.1483 -2.2857 1.0189 O.3 1 noname -0.2741 25 C22 3.1590 3.8580 -0.9694 C.2 1 noname -0.0052 26 C23 6.2381 -3.0413 2.2290 C.3 1 noname 0.0661 27 O4 3.9819 4.9283 -0.9725 O.3 1 noname -0.2866 28 C24 7.6865 -3.3300 2.6142 C.3 1 noname 0.0223 29 N1 7.7359 -4.1272 3.8531 N.3 1 noname -0.3009 30 C25 9.1293 -4.4986 4.0758 C.3 1 noname -0.0016 31 C26 7.4735 -3.3516 5.0895 C.3 1 noname -0.0016 32 C27 9.0473 -5.0458 5.5130 C.3 1 noname -0.0392 33 C28 7.9900 -4.2102 6.2343 C.3 1 noname -0.0392 34 H1 0.3486 -1.6237 -0.4647 H 1 noname 0.0667 35 H2 -1.5554 -1.1637 3.1818 H 1 noname 0.0651 36 H3 0.8252 -0.0312 -1.9594 H 1 noname 0.0389 37 H4 -3.4831 1.8979 -0.3772 H 1 noname 0.0653 38 H5 -0.9560 2.0382 -0.8947 H 1 noname 0.0357 39 H6 -3.8991 -0.2880 3.3607 H 1 noname 0.0650 40 H7 1.9687 -3.0912 -0.7343 H 1 noname 0.0627 41 H8 2.7259 0.6809 1.3953 H 1 noname 0.0627 42 H9 -1.6299 -0.4678 -2.5008 H 1 noname 0.0237 43 H10 -2.5799 1.0358 -2.4305 H 1 noname 0.0237 44 H11 -0.9684 1.0358 -3.1863 H 1 noname 0.0237 45 H12 4.3475 -3.7976 -0.3048 H 1 noname 0.0650 46 H13 5.1037 0.0154 1.7776 H 1 noname 0.0650 47 H14 2.1612 1.2674 -3.0226 H 1 noname 0.0626 48 H15 0.9222 2.2449 1.0866 H 1 noname 0.0626 49 H16 -5.2663 1.4398 2.6029 H 1 noname 0.2181 50 H17 3.6745 3.2749 -3.0400 H 1 noname 0.0650 51 H18 2.4688 4.2151 1.0978 H 1 noname 0.0650 52 H19 5.8183 -2.3937 2.9987 H 1 noname 0.0585 53 H20 5.7640 -3.9962 2.0020 H 1 noname 0.0585 54 H21 4.1782 5.1836 -0.0681 H 1 noname 0.2181 55 H22 8.1082 -3.9625 1.8331 H 1 noname 0.0454 56 H23 8.1534 -2.3745 2.8531 H 1 noname 0.0454 57 H24 9.3723 -5.3121 3.3921 H 1 noname 0.0430 58 H25 9.7244 -3.5854 4.0696 H 1 noname 0.0430 59 H26 8.0869 -2.4520 5.0409 H 1 noname 0.0430 60 H27 6.3916 -3.2686 5.1933 H 1 noname 0.0430 61 H28 8.6695 -6.0666 5.4549 H 1 noname 0.0280 62 H29 10.0037 -4.8453 5.9959 H 1 noname 0.0280 63 H30 8.4896 -3.5624 6.9546 H 1 noname 0.0280 64 H31 7.1869 -4.8710 6.5609 H 1 noname 0.0280 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 2 11 6 12 1 12 7 13 1 13 7 9 1 14 8 14 2 15 9 15 1 16 10 14 1 17 11 16 1 18 12 17 2 19 13 18 2 20 13 19 1 21 14 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 19 23 2 26 21 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 3 34 1 39 5 35 1 40 7 36 1 41 8 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 20 49 1 54 22 50 1 55 23 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1