@MOLECULE 71526737 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 4.6578 -1.6024 -0.1583 O.2 1 noname -0.2895 2 O2 7.6572 -1.9839 -4.5915 O.2 1 noname -0.2892 3 O3 2.4299 -4.6056 1.8852 O.2 1 noname -0.3019 4 N1 6.1202 -1.3032 -3.2280 N.3 1 noname -0.0654 5 N2 5.1428 -3.3931 -1.4833 N.3 1 noname -0.0626 6 N3 5.1521 2.4707 -4.9805 N.3 1 noname -0.0759 7 N4 3.8164 -4.4028 0.1330 N.3 1 noname -0.0740 8 N5 8.8629 -6.6499 -1.7990 N.3 1 noname -0.0759 9 N6 5.3277 -4.0935 -4.6507 N.3 1 noname -0.3182 10 C1 4.8961 -1.1751 -2.4859 C.3 1 noname 0.0919 11 C2 4.5834 0.3334 -2.2468 C.3 1 noname -0.0016 12 C3 5.1242 -4.3811 -0.4549 C.3 1 noname 0.0745 13 C4 4.5573 1.1656 -3.4674 C.2 1 noname -0.0315 14 C5 5.3771 -5.8333 -0.9561 C.3 1 noname 0.0036 15 C6 4.9175 -2.0540 -1.2983 C.2 1 noname 0.0510 16 C7 6.6868 -6.1524 -1.5712 C.2 1 noname -0.0312 17 C8 3.3519 1.3699 -4.2951 C.2 1 noname -0.0322 18 C9 5.5366 -2.8013 -5.2827 C.3 1 noname 0.0844 19 C10 6.4232 -2.0027 -4.3653 C.2 1 noname 0.0504 20 C11 3.7848 2.2696 -5.2938 C.2 1 noname -0.0886 21 C12 6.9230 -6.5901 -2.8747 C.2 1 noname -0.0321 22 C13 5.7721 1.8477 -3.8786 C.2 1 noname -0.1057 23 C14 8.2817 -6.8845 -2.9852 C.2 1 noname -0.0885 24 C15 7.9319 -6.2004 -0.9358 C.2 1 noname -0.1055 25 C16 6.2220 -3.1081 -6.6536 C.3 1 noname -0.0388 26 C17 4.1395 -2.1905 -5.6067 C.3 1 noname -0.0388 27 C18 2.0221 0.9264 -4.3098 C.2 1 noname -0.0400 28 C19 2.9367 2.7777 -6.2951 C.2 1 noname -0.0441 29 C20 6.0573 -6.7775 -3.9680 C.2 1 noname -0.0399 30 C21 8.8259 -7.3631 -4.1911 C.2 1 noname -0.0440 31 C22 1.1351 1.4186 -5.3118 C.2 1 noname -0.0540 32 C23 1.5923 2.3433 -6.2896 C.2 1 noname -0.0512 33 C24 6.6011 -7.1766 -5.2045 C.2 1 noname -0.0540 34 C25 7.9742 -7.4895 -5.3105 C.2 1 noname -0.0512 35 C26 3.6015 -4.5336 1.4577 C.2 1 noname 0.0343 36 H1 4.0278 -1.5383 -2.9834 H 1 noname 0.0569 37 H2 3.6167 0.4157 -1.7273 H 1 noname 0.0338 38 H3 5.3301 0.7331 -1.5616 H 1 noname 0.0338 39 H4 5.9008 -4.1051 0.2690 H 1 noname 0.0647 40 H5 4.5774 -6.0995 -1.6507 H 1 noname 0.0346 41 H6 5.2846 -6.5023 -0.0969 H 1 noname 0.0346 42 H7 6.8710 -0.8168 -2.8477 H 1 noname 0.1319 43 H8 5.3342 -3.7088 -2.3761 H 1 noname 0.1327 44 H9 6.7202 1.8897 -3.5303 H 1 noname 0.0792 45 H10 5.6513 3.0715 -5.5637 H 1 noname 0.1522 46 H11 8.1105 -5.9647 0.0424 H 1 noname 0.0792 47 H12 3.0465 -4.3519 -0.4601 H 1 noname 0.1323 48 H13 6.3981 -2.1754 -7.1943 H 1 noname 0.0254 49 H14 5.5847 -3.7483 -7.2688 H 1 noname 0.0254 50 H15 7.1773 -3.6234 -6.5249 H 1 noname 0.0254 51 H16 4.2498 -1.1773 -5.9921 H 1 noname 0.0254 52 H17 3.6121 -2.8036 -6.3347 H 1 noname 0.0254 53 H18 3.4551 -2.1824 -4.7763 H 1 noname 0.0254 54 H19 1.6864 0.2579 -3.6112 H 1 noname 0.0629 55 H20 9.8008 -6.7935 -1.5928 H 1 noname 0.1522 56 H21 3.2686 3.4453 -7.0023 H 1 noname 0.0642 57 H22 5.0544 -6.6042 -3.8837 H 1 noname 0.0629 58 H23 4.8200 -3.9322 -3.7894 H 1 noname 0.1194 59 H24 4.7713 -4.6885 -5.2678 H 1 noname 0.1194 60 H25 9.8142 -7.6129 -4.2565 H 1 noname 0.0642 61 H26 0.1581 1.1048 -5.3219 H 1 noname 0.0622 62 H27 0.9319 2.6960 -6.9934 H 1 noname 0.0623 63 H28 5.9954 -7.2380 -6.0260 H 1 noname 0.0622 64 H29 8.3495 -7.8136 -6.2039 H 1 noname 0.0623 65 H30 4.3833 -4.5921 2.1111 H 1 noname 0.1231 @BOND 1 1 15 2 2 2 19 2 3 3 35 2 4 10 4 1 5 4 19 1 6 4 42 1 7 12 5 1 8 5 15 1 9 5 43 1 10 6 20 1 11 6 22 1 12 6 45 1 13 7 12 1 14 7 35 1 15 7 47 1 16 8 23 1 17 8 24 1 18 8 55 1 19 9 18 1 20 9 58 1 21 9 59 1 22 10 11 1 23 10 15 1 24 10 36 1 25 11 13 1 26 11 37 1 27 11 38 1 28 12 14 1 29 12 39 1 30 13 17 1 31 13 22 2 32 14 16 1 33 14 40 1 34 14 41 1 35 16 21 1 36 16 24 2 37 17 20 1 38 17 27 2 39 18 19 1 40 18 25 1 41 18 26 1 42 20 28 2 43 21 23 1 44 21 29 2 45 22 44 1 46 23 30 2 47 24 46 1 48 25 48 1 49 25 49 1 50 25 50 1 51 26 51 1 52 26 52 1 53 26 53 1 54 27 31 1 55 27 54 1 56 28 32 1 57 28 56 1 58 29 33 1 59 29 57 1 60 30 34 1 61 30 60 1 62 31 32 2 63 31 61 1 64 32 62 1 65 33 34 2 66 33 63 1 67 34 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1