@MOLECULE DB01518 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7130 -5.5461 0.4245 O.2 1 noname -0.2503 2 C1 -2.4376 -4.8000 -0.5617 C.2 1 noname 0.1454 3 O2 -2.5174 -5.3605 -1.8166 O.3 1 noname -0.2043 4 C2 -2.0433 -3.3537 -0.3731 C.3 1 noname 0.0836 5 C3 -1.9070 -6.6418 -2.0943 C.3 1 noname 0.0536 6 C4 -1.5344 -2.7386 -1.6851 C.2 1 noname -0.0480 7 C5 -0.8501 -3.3029 0.6740 C.3 1 noname -0.0211 8 C6 -3.4053 -2.7257 0.1779 C.3 1 noname -0.0211 9 C7 -2.1512 -7.0166 -3.5574 C.3 1 noname -0.0409 10 C8 -0.4744 -3.3867 -2.4615 C.2 1 noname -0.0527 11 C9 -2.1485 -1.5381 -2.2127 C.2 1 noname -0.0527 12 C10 -1.2618 -3.0235 2.1453 C.3 1 noname -0.0003 13 C11 -3.2383 -1.6170 1.2610 C.3 1 noname -0.0003 14 C12 -0.1439 -2.9201 -3.7710 C.2 1 noname -0.0594 15 C13 -1.7880 -1.0293 -3.5026 C.2 1 noname -0.0594 16 N1 -2.1262 -1.7980 2.2547 N.3 1 noname -0.3009 17 C14 -0.8121 -1.7426 -4.2689 C.2 1 noname -0.0613 18 C15 -2.7863 -1.7436 3.5726 C.3 1 noname 0.0218 19 C16 -1.8810 -1.3827 4.7624 C.3 1 noname 0.0599 20 O3 -2.5898 -1.6546 5.9600 O.3 1 noname -0.3753 21 C17 -1.6145 -1.4644 6.9799 C.3 1 noname 0.0718 22 C18 -2.2573 -1.4271 8.2898 C.2 1 noname -0.0437 23 C19 -1.9809 -2.4742 9.2290 C.2 1 noname -0.0498 24 C20 -3.1623 -0.3553 8.5949 C.2 1 noname -0.0498 25 C21 -2.6457 -2.4679 10.4947 C.2 1 noname -0.0586 26 C22 -3.8325 -0.3427 9.8553 C.2 1 noname -0.0586 27 C23 -3.5634 -1.4048 10.7769 C.2 1 noname -0.0611 28 H1 -0.8349 -6.4942 -1.9637 H 1 noname 0.0570 29 H2 -2.4373 -7.3639 -1.4734 H 1 noname 0.0570 30 H3 -0.4206 -4.3047 0.6862 H 1 noname 0.0294 31 H4 -0.2357 -2.4500 0.3857 H 1 noname 0.0294 32 H5 -3.8697 -2.2237 -0.6709 H 1 noname 0.0294 33 H6 -3.9279 -3.5379 0.6833 H 1 noname 0.0294 34 H7 -2.1677 -8.1020 -3.6565 H 1 noname 0.0254 35 H8 -3.1077 -6.6075 -3.8825 H 1 noname 0.0254 36 H9 -1.3521 -6.6075 -4.1755 H 1 noname 0.0254 37 H10 0.0798 -4.2335 -2.0567 H 1 noname 0.0625 38 H11 -2.8980 -1.0062 -1.6265 H 1 noname 0.0625 39 H12 -1.8887 -3.8567 2.4629 H 1 noname 0.0431 40 H13 -0.3477 -2.7902 2.6914 H 1 noname 0.0431 41 H14 -2.9731 -0.7085 0.7203 H 1 noname 0.0431 42 H15 -4.1467 -1.6477 1.8626 H 1 noname 0.0431 43 H16 0.5965 -3.4472 -4.3727 H 1 noname 0.0622 44 H17 -2.2459 -0.1201 -3.8923 H 1 noname 0.0622 45 H18 -0.5693 -1.3763 -5.2663 H 1 noname 0.0622 46 H19 -3.5094 -0.9329 3.4833 H 1 noname 0.0454 47 H20 -3.1294 -2.7630 3.7492 H 1 noname 0.0454 48 H21 -1.0291 -2.0626 4.7643 H 1 noname 0.0580 49 H22 -1.7182 -0.3050 4.7556 H 1 noname 0.0580 50 H23 -0.9782 -2.3493 6.9610 H 1 noname 0.0617 51 H24 -1.1824 -0.4787 6.8074 H 1 noname 0.0617 52 H25 -1.2733 -3.2661 8.9836 H 1 noname 0.0626 53 H26 -3.3394 0.4435 7.8747 H 1 noname 0.0626 54 H27 -2.4577 -3.2540 11.2260 H 1 noname 0.0622 55 H28 -4.5305 0.4558 10.1069 H 1 noname 0.0622 56 H29 -4.0804 -1.4039 11.7365 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 10 14 1 14 11 15 2 15 12 16 1 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 5 28 1 31 5 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 15 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 21 50 1 53 21 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 26 55 1 58 27 56 1 @SUBSTRUCTURE 1 noname 1