@MOLECULE DB03373 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7129 -2.0656 -0.5206 O.3 1 noname -0.2709 2 C1 -2.0185 -0.8783 -0.5878 C.2 1 noname 0.0151 3 C2 -3.8439 -1.9991 0.4269 C.3 1 noname 0.0667 4 C3 -1.0308 -0.6298 0.4025 C.2 1 noname -0.0027 5 C4 -2.3687 0.1006 -1.5839 C.2 1 noname -0.0096 6 C5 -4.3916 -3.4431 0.7468 C.3 1 noname -0.0129 7 C6 -4.9408 -0.9384 0.0258 C.3 1 noname -0.0129 8 C7 -0.4746 0.6751 0.4335 C.2 1 noname -0.0579 9 C8 -1.8381 1.4080 -1.5430 C.2 1 noname -0.0008 10 C9 -5.9573 -3.6277 0.6755 C.3 1 noname 0.0066 11 C10 -5.9980 -1.5653 -0.9172 C.3 1 noname 0.0066 12 N1 0.4692 1.2486 1.1956 N.3 1 noname -0.0411 13 C11 -0.8924 1.6497 -0.5091 C.2 1 noname -0.0038 14 N2 -6.6841 -2.7387 -0.2914 N.3 1 noname -0.1251 15 C12 0.6638 2.4999 0.7351 C.2 1 noname -0.0403 16 C13 1.1955 0.7116 2.3032 C.3 1 noname -0.0150 17 N3 -0.1757 2.7558 -0.2919 N.2 1 noname -0.2441 18 C14 -7.2374 -3.4707 -1.2263 C.2 1 noname -0.0783 19 C15 1.6416 3.4435 1.2692 C.3 1 noname 0.0429 20 C16 0.4703 0.9866 3.5401 C.2 1 noname -0.0433 21 N4 -8.3132 -3.0803 -1.7884 N.2 1 noname -0.2812 22 C17 -6.6349 -4.7075 -1.6165 C.3 1 noname -0.0122 23 C18 0.0418 -0.0642 4.3428 C.2 1 noname -0.0428 24 C19 0.2083 2.2992 3.9151 C.2 1 noname -0.0534 25 C20 -0.6486 0.1976 5.5205 C.2 1 noname -0.0288 26 C21 -0.4822 2.5609 5.0927 C.2 1 noname -0.0448 27 C22 -0.9106 1.5101 5.8954 C.2 1 noname -0.0392 28 C23 -1.0771 -0.8532 6.3232 C.2 1 noname -0.0085 29 C24 -1.6011 1.7719 7.0731 C.2 1 noname -0.0360 30 C25 -1.7675 -0.5915 7.5008 C.2 1 noname -0.0049 31 C26 -2.0295 0.7211 7.8758 C.2 1 noname -0.0179 32 C27 -2.1868 -1.6196 8.2862 C.2 1 noname 0.0005 33 N5 -2.8201 -1.3795 9.3664 N.2 1 noname 0.1638 34 N6 -1.9398 -2.8566 7.9328 N.3 1 noname -0.1009 35 H1 -3.3904 -1.6020 1.3351 H 1 noname 0.0609 36 H2 -0.7152 -1.4022 1.1040 H 1 noname 0.0670 37 H3 -3.0546 -0.1551 -2.3915 H 1 noname 0.0650 38 H4 -3.9901 -4.0835 -0.0386 H 1 noname 0.0306 39 H5 -4.1271 -3.6268 1.7882 H 1 noname 0.0306 40 H6 -5.4706 -0.6720 0.9404 H 1 noname 0.0306 41 H7 -4.4355 -0.1672 -0.5556 H 1 noname 0.0306 42 H8 -2.1368 2.1750 -2.2575 H 1 noname 0.0646 43 H9 -6.1304 -4.6354 0.2976 H 1 noname 0.0436 44 H10 -6.3451 -3.3378 1.6520 H 1 noname 0.0436 45 H11 -6.7754 -0.8153 -1.0633 H 1 noname 0.0436 46 H12 -5.4583 -1.9652 -1.7756 H 1 noname 0.0436 47 H13 1.2048 -0.3701 2.1698 H 1 noname 0.0523 48 H14 2.1346 1.2629 2.3519 H 1 noname 0.0523 49 H15 1.6144 3.4173 2.3585 H 1 noname 0.0309 50 H16 2.6382 3.1685 0.9238 H 1 noname 0.0309 51 H17 1.4021 4.4493 0.9238 H 1 noname 0.0309 52 H18 -8.9919 -2.8341 -1.0821 H 1 noname 0.1884 53 H19 -6.3590 -5.2738 -0.7270 H 1 noname 0.0306 54 H20 -7.3433 -5.2854 -2.2100 H 1 noname 0.0306 55 H21 -5.7432 -4.5059 -2.2100 H 1 noname 0.0306 56 H22 0.2473 -1.0935 4.0488 H 1 noname 0.0632 57 H23 0.5443 3.1232 3.2856 H 1 noname 0.0626 58 H24 -0.6876 3.5902 5.3867 H 1 noname 0.0629 59 H25 -0.8717 -1.8825 6.0291 H 1 noname 0.0638 60 H26 -1.8065 2.8012 7.3671 H 1 noname 0.0629 61 H27 -2.5710 0.9264 8.7992 H 1 noname 0.0631 62 H28 -2.3164 -1.2844 10.2366 H 1 noname 0.2870 63 H29 -3.8255 -1.2844 9.3519 H 1 noname 0.2870 64 H30 -2.7024 -3.5047 7.7966 H 1 noname 0.1297 65 H31 -0.9869 -3.1623 7.7966 H 1 noname 0.1297 @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 5 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 8 13 2 13 9 13 1 14 10 14 1 15 11 14 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 15 17 2 22 16 20 1 23 18 21 2 24 18 22 1 25 20 23 2 26 20 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 27 1 32 27 29 2 33 28 30 1 34 29 31 1 35 30 32 1 36 30 31 2 37 32 33 2 38 32 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 11 45 1 50 11 46 1 51 16 47 1 52 16 48 1 53 19 49 1 54 19 50 1 55 19 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 24 57 1 62 26 58 1 63 28 59 1 64 29 60 1 65 31 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1