@MOLECULE 50305663 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.4110 -2.9400 0.6896 O.3 1 noname -0.3786 2 C1 1.8465 -1.5999 0.5303 C.3 1 noname 0.0599 3 C2 2.2631 -3.6403 1.9681 C.3 1 noname 0.0599 4 C3 0.3830 -1.4859 1.0640 C.3 1 noname 0.0281 5 C4 0.9845 -3.2724 2.7805 C.3 1 noname 0.0281 6 N1 0.0467 -2.6278 1.8898 N.3 1 noname -0.0868 7 C5 -1.1581 -3.2281 1.7624 C.2 1 noname 0.0577 8 N2 -1.2605 -4.3726 1.0264 N.2 1 noname -0.2579 9 C6 -2.3206 -2.7828 2.4302 C.2 1 noname -0.0162 10 C7 -2.4063 -5.1316 0.9318 C.2 1 noname 0.0746 11 C8 -3.4617 -3.5570 2.3502 C.2 1 noname 0.1132 12 C9 -2.6058 -1.6804 3.2185 C.2 1 noname 0.0336 13 N3 -3.4988 -4.6990 1.6241 N.2 1 noname -0.2423 14 C10 -2.4355 -6.3323 0.1630 C.2 1 noname -0.0151 15 N4 -4.3928 -2.9481 3.0859 N.3 1 noname 0.0477 16 N5 -3.8921 -1.8526 3.5649 N.2 1 noname -0.2883 17 C11 -3.6338 -7.1395 0.0995 C.2 1 noname -0.0085 18 C12 -1.2545 -6.7480 -0.5563 C.2 1 noname -0.0194 19 C13 -5.6891 -3.5043 3.3403 C.3 1 noname -0.0043 20 C14 -3.6506 -8.3378 -0.6742 C.2 1 noname -0.0303 21 C15 -1.2665 -7.9418 -1.3289 C.2 1 noname -0.0451 22 C16 -6.6841 -3.3246 2.1378 C.3 1 noname -0.0195 23 C17 -6.2075 -3.1385 4.7673 C.3 1 noname -0.0195 24 C18 -2.4657 -8.7172 -1.3764 C.2 1 noname -0.0309 25 C19 -4.8547 -9.1602 -0.7469 C.3 1 noname 0.0683 26 C20 -8.1093 -2.8206 2.5035 C.3 1 noname 0.0004 27 C21 -7.1426 -1.9026 4.7270 C.3 1 noname 0.0004 28 O2 -4.5716 -10.4592 -0.2479 O.3 1 noname -0.3915 29 N6 -8.2232 -1.9408 3.7058 N.3 1 noname -0.2988 30 C22 -8.5435 -0.5782 3.2839 C.3 1 noname 0.0234 31 C23 -9.8109 -0.5783 2.5590 C.2 1 noname -0.0487 32 C24 -10.3245 0.6117 2.0568 C.2 1 noname -0.0531 33 C25 -10.5039 -1.7685 2.3711 C.2 1 noname -0.0531 34 C26 -11.5311 0.6116 1.3668 C.2 1 noname -0.0595 35 C27 -11.7105 -1.7686 1.6811 C.2 1 noname -0.0595 36 C28 -12.2241 -0.5786 1.1789 C.2 1 noname -0.0613 37 H1 2.4690 -0.9601 1.1557 H 1 noname 0.0580 38 H2 1.8105 -1.4400 -0.5473 H 1 noname 0.0580 39 H3 2.1681 -4.6902 1.6910 H 1 noname 0.0580 40 H4 3.1170 -3.3075 2.5581 H 1 noname 0.0580 41 H5 0.3383 -0.6271 1.7337 H 1 noname 0.0459 42 H6 -0.2896 -1.5453 0.2083 H 1 noname 0.0459 43 H7 0.5029 -4.1977 3.0966 H 1 noname 0.0459 44 H8 1.2550 -2.5186 3.5199 H 1 noname 0.0459 45 H9 -1.9562 -0.8533 3.5052 H 1 noname 0.0865 46 H10 -4.5325 -6.8419 0.6398 H 1 noname 0.0634 47 H11 -0.3421 -6.1531 -0.5154 H 1 noname 0.0630 48 H12 -5.4785 -4.5734 3.3692 H 1 noname 0.0528 49 H13 -0.3757 -8.2556 -1.8730 H 1 noname 0.0622 50 H14 -6.2542 -2.5387 1.5169 H 1 noname 0.0299 51 H15 -6.8314 -4.3238 1.7278 H 1 noname 0.0299 52 H16 -6.8224 -3.9757 5.0978 H 1 noname 0.0299 53 H17 -5.3340 -2.8414 5.3477 H 1 noname 0.0299 54 H18 -2.4770 -9.6314 -1.9700 H 1 noname 0.0626 55 H19 -5.5859 -8.7238 -0.0665 H 1 noname 0.0614 56 H20 -5.0982 -9.2843 -1.8021 H 1 noname 0.0614 57 H21 -8.4266 -2.1882 1.6744 H 1 noname 0.0431 58 H22 -8.6852 -3.7090 2.7628 H 1 noname 0.0431 59 H23 -7.6682 -1.8870 5.6818 H 1 noname 0.0431 60 H24 -6.5188 -1.0580 4.4345 H 1 noname 0.0431 61 H25 -4.5755 -10.4411 0.7119 H 1 noname 0.2105 62 H26 -8.7009 0.0040 4.1918 H 1 noname 0.0481 63 H27 -7.7742 -0.2798 2.5716 H 1 noname 0.0481 64 H28 -9.7810 1.5450 2.2042 H 1 noname 0.0626 65 H29 -10.1012 -2.7017 2.7649 H 1 noname 0.0626 66 H30 -11.9338 1.5447 0.9730 H 1 noname 0.0622 67 H31 -12.2540 -2.7019 1.5337 H 1 noname 0.0622 68 H32 -13.1703 -0.5787 0.6377 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 25 28 1 32 26 29 1 33 27 29 1 34 29 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 32 34 1 39 33 35 2 40 34 36 2 41 35 36 1 42 2 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 12 45 1 51 17 46 1 52 18 47 1 53 19 48 1 54 21 49 1 55 22 50 1 56 22 51 1 57 23 52 1 58 23 53 1 59 24 54 1 60 25 55 1 61 25 56 1 62 26 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 28 61 1 67 30 62 1 68 30 63 1 69 32 64 1 70 33 65 1 71 34 66 1 72 35 67 1 73 36 68 1 @SUBSTRUCTURE 1 noname 1