@MOLECULE DB07458 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.4572 -0.2018 -1.2749 O.2 1 noname -0.2861 2 C1 2.9471 -0.2805 -0.1364 C.2 1 noname 0.0708 3 N1 3.5089 -0.8804 1.0618 N.3 1 noname 0.0785 4 C2 1.6591 0.2029 0.3017 C.2 1 noname 0.0674 5 C3 3.0556 0.0712 2.0727 C.2 1 noname 0.0707 6 C4 1.8068 0.6023 1.5819 C.2 1 noname 0.0672 7 C5 0.5203 0.1828 -0.5179 C.2 1 noname -0.0137 8 O2 3.6310 0.3652 3.1428 O.2 1 noname -0.2861 9 C6 0.9953 1.4181 2.3864 C.2 1 noname -0.0153 10 C7 -0.8181 -0.0637 -0.1688 C.2 1 noname -0.0226 11 C8 0.5172 0.3213 -1.9193 C.2 1 noname -0.0777 12 C9 0.8111 1.3882 3.7797 C.2 1 noname -0.0238 13 C10 0.2539 2.5266 1.9454 C.2 1 noname -0.0823 14 C11 -1.5889 -0.0612 -1.3597 C.2 1 noname -0.0800 15 C12 -1.4411 -0.3080 1.0905 C.2 1 noname -0.0369 16 N2 -0.7380 0.1541 -2.3831 N.3 1 noname -0.0474 17 C13 -0.0137 2.4906 4.1073 C.2 1 noname -0.0834 18 C14 1.2894 0.4893 4.7823 C.2 1 noname -0.0371 19 N3 -0.3387 3.1489 2.9870 N.3 1 noname -0.0548 20 C15 -3.0102 -0.2650 -1.3615 C.2 1 noname -0.0423 21 C16 -2.8568 -0.4962 1.1036 C.2 1 noname -0.0535 22 C17 -1.0796 0.2191 -3.7578 C.3 1 noname -0.0578 23 C18 -0.4061 2.7751 5.4518 C.2 1 noname -0.0434 24 C19 0.9009 0.7563 6.1292 C.2 1 noname -0.0536 25 C20 -3.6259 -0.4727 -0.1038 C.2 1 noname -0.0508 26 C21 -1.0228 -1.1782 -4.4032 C.3 1 noname -0.0213 27 C22 0.0699 1.8762 6.4524 C.2 1 noname -0.0511 28 C23 -1.4580 -1.1562 -5.8545 C.3 1 noname 0.0109 29 N4 -1.3885 -2.4902 -6.4078 N.3 1 noname -0.3032 30 C24 -0.5738 -0.3318 -6.7880 C.3 1 noname -0.0363 31 C25 -1.6520 -2.2214 -7.8128 C.3 1 noname -0.0017 32 C26 -2.4706 -3.3038 -5.8559 C.3 1 noname -0.0130 33 C27 -0.9547 -0.8969 -8.1555 C.3 1 noname -0.0389 34 H1 4.0590 -1.7213 1.1632 H 1 noname 0.1407 35 H2 1.3735 0.5303 -2.5605 H 1 noname 0.0798 36 H3 0.1505 2.8648 0.9144 H 1 noname 0.0795 37 H4 -0.8566 -0.3494 2.0096 H 1 noname 0.0629 38 H5 1.9222 -0.3619 4.5309 H 1 noname 0.0629 39 H6 -0.9263 3.9688 2.9365 H 1 noname 0.1522 40 H7 -3.5974 -0.2622 -2.2797 H 1 noname 0.0642 41 H8 -3.3612 -0.6614 2.0557 H 1 noname 0.0622 42 H9 -2.1164 0.5549 -3.7750 H 1 noname 0.0473 43 H10 -0.3009 0.8310 -4.2131 H 1 noname 0.0473 44 H11 -1.0339 3.6308 5.7003 H 1 noname 0.0642 45 H12 1.2444 0.0942 6.9241 H 1 noname 0.0622 46 H13 -4.7057 -0.6162 -0.0646 H 1 noname 0.0623 47 H14 0.0265 -1.4733 -4.4106 H 1 noname 0.0298 48 H15 -1.7575 -1.7907 -3.8804 H 1 noname 0.0298 49 H16 -0.2089 2.0497 7.4917 H 1 noname 0.0623 50 H17 -2.4757 -0.7667 -5.8285 H 1 noname 0.0467 51 H18 -0.9000 0.7073 -6.7420 H 1 noname 0.0283 52 H19 0.4673 -0.5855 -6.5887 H 1 noname 0.0283 53 H20 -1.1646 -3.0177 -8.3753 H 1 noname 0.0430 54 H21 -2.7281 -2.0718 -7.9010 H 1 noname 0.0430 55 H22 -2.4295 -3.2728 -4.7671 H 1 noname 0.0394 56 H23 -3.4294 -2.9111 -6.1946 H 1 noname 0.0394 57 H24 -2.3598 -4.3339 -6.1946 H 1 noname 0.0394 58 H25 -1.6933 -0.2304 -8.6010 H 1 noname 0.0280 59 H26 -0.0345 -1.1273 -8.6924 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 6 1 9 6 9 1 10 7 10 1 11 7 11 2 12 9 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 16 22 1 24 17 23 1 25 17 19 1 26 18 24 2 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 2 31 24 27 1 32 28 26 1 33 28 29 1 34 28 30 1 35 29 31 1 36 29 32 1 37 30 33 1 38 31 33 1 39 3 34 1 40 11 35 1 41 13 36 1 42 15 37 1 43 18 38 1 44 19 39 1 45 20 40 1 46 21 41 1 47 22 42 1 48 22 43 1 49 23 44 1 50 24 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 28 50 1 56 30 51 1 57 30 52 1 58 31 53 1 59 31 54 1 60 32 55 1 61 32 56 1 62 32 57 1 63 33 58 1 64 33 59 1 @SUBSTRUCTURE 1 noname 1