@MOLECULE DB01340 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 0.8919 3.6367 -0.7105 O.2 1 noname -0.2805 2 C1 1.4868 4.1232 0.2754 C.2 1 noname 0.0738 3 N1 1.1177 3.7492 1.6950 N.3 1 noname -0.0460 4 C2 2.6466 5.1458 0.1109 C.3 1 noname 0.0836 5 N2 2.2484 3.3524 2.5034 N.3 1 noname -0.1901 6 C3 -0.1668 2.9713 1.6741 C.3 1 noname 0.1183 7 N3 2.4995 5.8489 -1.1624 N.3 1 noname -0.2946 8 C4 2.7369 6.1846 1.2712 C.3 1 noname -0.0279 9 C5 2.6227 4.5435 3.3072 C.3 1 noname 0.0139 10 C6 2.0682 2.2545 3.5042 C.3 1 noname 0.0139 11 C7 -1.3108 3.8810 2.1502 C.2 1 noname 0.1449 12 C8 -0.2478 1.7207 2.5857 C.3 1 noname -0.0247 13 C9 2.5415 4.8838 -2.2597 C.3 1 noname 0.0948 14 C10 3.4351 5.6375 2.5406 C.3 1 noname -0.0370 15 C11 1.1504 1.1285 2.9484 C.3 1 noname -0.0369 16 O2 -2.2777 4.1169 1.3939 O.2 1 noname -0.2488 17 O3 -1.2712 4.4252 3.3850 O.3 1 noname -0.2134 18 C12 3.8194 4.1780 -2.2384 C.2 1 noname 0.1489 19 C13 2.3876 5.6196 -3.5923 C.3 1 noname -0.0240 20 O4 3.8450 2.9357 -2.1022 O.2 1 noname -0.2478 21 O5 4.9733 4.8670 -2.3656 O.3 1 noname -0.2024 22 C14 1.0484 6.3593 -3.6147 C.3 1 noname -0.0259 23 C15 6.2162 4.1805 -2.3448 C.3 1 noname 0.0536 24 C16 0.9015 7.0615 -4.8863 C.2 1 noname -0.0549 25 C17 7.0649 4.6975 -1.1815 C.3 1 noname -0.0409 26 C18 -0.2431 7.8083 -5.1397 C.2 1 noname -0.0572 27 C19 1.9063 6.9832 -5.8436 C.2 1 noname -0.0572 28 C20 -0.3830 8.4768 -6.3503 C.2 1 noname -0.0605 29 C21 1.7664 7.6517 -7.0542 C.2 1 noname -0.0605 30 C22 0.6218 8.3985 -7.3076 C.2 1 noname -0.0616 31 H1 3.5842 4.5914 0.0714 H 1 noname 0.0562 32 H2 -0.2108 2.6485 0.6339 H 1 noname 0.0596 33 H3 2.3863 6.8470 -1.2677 H 1 noname 0.1237 34 H4 3.3752 6.9891 0.9059 H 1 noname 0.0288 35 H5 1.7091 6.3959 1.5667 H 1 noname 0.0288 36 H6 1.6706 4.9986 3.5803 H 1 noname 0.0445 37 H7 3.2824 4.1533 4.0822 H 1 noname 0.0445 38 H8 3.0577 1.8200 3.6463 H 1 noname 0.0445 39 H9 1.5454 2.7068 4.3469 H 1 noname 0.0445 40 H10 -0.6827 2.0650 3.5240 H 1 noname 0.0289 41 H11 -0.7560 0.9568 1.9973 H 1 noname 0.0289 42 H12 1.7477 4.1535 -2.1028 H 1 noname 0.0574 43 H13 4.3395 5.1433 2.1856 H 1 noname 0.0281 44 H14 3.5089 6.4858 3.2211 H 1 noname 0.0281 45 H15 1.6009 0.7902 2.0153 H 1 noname 0.0281 46 H16 0.9918 0.4233 3.7642 H 1 noname 0.0281 47 H17 -1.2502 3.7258 4.0424 H 1 noname 0.2213 48 H18 3.1677 6.3802 -3.6237 H 1 noname 0.0291 49 H19 2.3387 4.8567 -4.3692 H 1 noname 0.0291 50 H20 0.2577 5.6093 -3.5933 H 1 noname 0.0316 51 H21 1.0868 7.1329 -2.8478 H 1 noname 0.0316 52 H22 5.9691 3.1378 -2.1453 H 1 noname 0.0570 53 H23 6.7151 4.4542 -3.2745 H 1 noname 0.0570 54 H24 7.4711 3.8530 -0.6248 H 1 noname 0.0254 55 H25 7.8831 5.3038 -1.5700 H 1 noname 0.0254 56 H26 6.4452 5.3038 -0.5210 H 1 noname 0.0254 57 H27 -1.0310 7.8697 -4.3890 H 1 noname 0.0625 58 H28 2.8039 6.3975 -5.6449 H 1 noname 0.0625 59 H29 -1.2806 9.0624 -6.5489 H 1 noname 0.0622 60 H30 2.5543 7.5903 -7.8049 H 1 noname 0.0622 61 H31 0.5121 8.9227 -8.2569 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 6 12 1 12 13 7 1 13 8 14 1 14 9 14 1 15 10 15 1 16 11 16 2 17 11 17 1 18 12 15 1 19 13 18 1 20 13 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 21 23 1 25 22 24 1 26 23 25 1 27 24 26 2 28 24 27 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 30 1 33 4 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 17 47 1 50 19 48 1 51 19 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 25 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 30 61 1 @SUBSTRUCTURE 1 noname 1