@MOLECULE 222562 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.8549 2.2858 4.5275 O.2 1 noname -0.2749 2 C1 3.0152 1.6898 3.8188 C.2 1 noname 0.0375 3 N1 2.7971 2.0901 2.5587 N.3 1 noname -0.1345 4 N2 2.3332 0.6506 4.3192 N.3 1 noname -0.0607 5 C2 1.8970 1.4512 1.7990 C.2 1 noname -0.0045 6 C3 2.9193 -0.1677 5.3066 C.3 1 noname -0.0076 7 C4 2.1026 1.4081 0.3829 C.2 1 noname -0.0225 8 C5 0.7696 0.8401 2.4388 C.2 1 noname -0.0225 9 C6 1.1487 0.7242 -0.4223 C.2 1 noname -0.0131 10 C7 -0.1754 0.1599 1.6216 C.2 1 noname -0.0131 11 C8 0.0104 0.0930 0.1834 C.2 1 noname -0.0187 12 C9 -0.9058 -0.5883 -0.6638 C.2 1 noname 0.0661 13 N3 -1.9584 -1.2259 -0.0822 N.2 1 noname -0.2063 14 N4 -0.8527 -0.6632 -2.0367 N.2 1 noname -0.2021 15 C10 -2.9187 -1.8672 -0.8006 C.2 1 noname 0.0833 16 C11 -1.7642 -1.3130 -2.8272 C.2 1 noname 0.0902 17 N5 -3.9618 -2.2933 -0.0652 N.3 1 noname -0.0791 18 C12 -2.8697 -1.9534 -2.2249 C.2 1 noname 0.0826 19 C13 -1.6025 -1.3416 -4.2075 C.2 1 noname 0.1305 20 C14 -4.0202 -3.6432 0.4581 C.3 1 noname 0.0282 21 C15 -4.8471 -1.2570 0.4128 C.3 1 noname 0.0282 22 O2 -3.8117 -2.6001 -2.9439 O.3 1 noname -0.2492 23 O3 -0.4555 -1.3070 -4.7032 O.2 1 noname -0.2433 24 O4 -2.6841 -1.4068 -5.0126 O.3 1 noname -0.1973 25 C16 -4.5714 -3.7218 1.9439 C.3 1 noname 0.0599 26 C17 -4.7331 -1.1606 1.9634 C.3 1 noname 0.0599 27 C18 -3.4351 -3.9599 -3.1031 C.3 1 noname 0.0508 28 C19 -2.5189 -1.4360 -6.4227 C.3 1 noname 0.0540 29 O5 -4.6302 -2.4439 2.6802 O.3 1 noname -0.3786 30 C20 -4.5027 -4.6928 -3.9179 C.3 1 noname -0.0410 31 C21 -3.8910 -1.5098 -7.0955 C.3 1 noname -0.0409 32 H1 3.3112 2.8734 2.1816 H 1 noname 0.1384 33 H2 1.4025 0.4885 3.9618 H 1 noname 0.1320 34 H3 2.6513 0.2064 6.2946 H 1 noname 0.0397 35 H4 2.5563 -1.1894 5.1942 H 1 noname 0.0397 36 H5 4.0034 -0.1529 5.1942 H 1 noname 0.0397 37 H6 2.9689 1.8869 -0.0736 H 1 noname 0.0639 38 H7 0.6344 0.8913 3.5192 H 1 noname 0.0639 39 H8 1.2899 0.6839 -1.5024 H 1 noname 0.0630 40 H9 -1.0383 -0.3080 2.0954 H 1 noname 0.0630 41 H10 -4.7387 -4.1486 -0.1872 H 1 noname 0.0459 42 H11 -2.9799 -3.9680 0.4748 H 1 noname 0.0459 43 H12 -4.4665 -0.3288 -0.0133 H 1 noname 0.0459 44 H13 -5.8533 -1.5969 0.1675 H 1 noname 0.0459 45 H14 -5.6137 -4.0337 1.8772 H 1 noname 0.0580 46 H15 -3.8591 -4.3193 2.5129 H 1 noname 0.0580 47 H16 -3.7888 -0.6585 2.1739 H 1 noname 0.0580 48 H17 -5.6700 -0.7298 2.3166 H 1 noname 0.0580 49 H18 -2.5167 -3.9405 -3.6898 H 1 noname 0.0569 50 H19 -3.4304 -4.3800 -2.0973 H 1 noname 0.0569 51 H20 -2.0665 -0.4789 -6.6823 H 1 noname 0.0570 52 H21 -1.9888 -2.3646 -6.6341 H 1 noname 0.0570 53 H22 -5.2074 -5.1766 -3.2416 H 1 noname 0.0254 54 H23 -5.0343 -3.9783 -4.5463 H 1 noname 0.0254 55 H24 -4.0269 -5.4457 -4.5463 H 1 noname 0.0254 56 H25 -4.6682 -1.5515 -6.3324 H 1 noname 0.0254 57 H26 -4.0390 -0.6264 -7.7168 H 1 noname 0.0254 58 H27 -3.9435 -2.4038 -7.7168 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 24 28 1 30 25 29 1 31 26 29 1 32 27 30 1 33 28 31 1 34 3 32 1 35 4 33 1 36 6 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 9 39 1 42 10 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 28 51 1 54 28 52 1 55 30 53 1 56 30 54 1 57 30 55 1 58 31 56 1 59 31 57 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1