@MOLECULE 222546 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 3.8549 2.2858 4.5275 O.2 1 noname -0.2747 2 C1 3.0152 1.6898 3.8188 C.2 1 noname 0.0382 3 N1 2.7971 2.0901 2.5587 N.3 1 noname -0.1344 4 N2 2.3332 0.6506 4.3192 N.3 1 noname -0.0587 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 0.0011 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 1.9373 -1.2722 5.7025 C.3 1 noname -0.0521 10 C7 1.1487 0.7242 -0.4223 C.2 1 noname -0.0131 11 C8 -0.1754 0.1599 1.6216 C.2 1 noname -0.0131 12 C9 0.0104 0.0930 0.1834 C.2 1 noname -0.0187 13 C10 -0.9058 -0.5883 -0.6638 C.2 1 noname 0.0661 14 N3 -1.9584 -1.2259 -0.0822 N.2 1 noname -0.2063 15 N4 -0.8527 -0.6632 -2.0367 N.2 1 noname -0.2021 16 C11 -2.9187 -1.8672 -0.8006 C.2 1 noname 0.0833 17 C12 -1.7642 -1.3130 -2.8272 C.2 1 noname 0.0902 18 N5 -3.9618 -2.2933 -0.0652 N.3 1 noname -0.0791 19 C13 -2.8697 -1.9534 -2.2249 C.2 1 noname 0.0826 20 C14 -1.6025 -1.3416 -4.2075 C.2 1 noname 0.1305 21 C15 -4.0202 -3.6432 0.4581 C.3 1 noname 0.0282 22 C16 -4.8471 -1.2570 0.4128 C.3 1 noname 0.0282 23 O2 -3.8117 -2.6001 -2.9439 O.3 1 noname -0.2492 24 O3 -0.4555 -1.3070 -4.7032 O.2 1 noname -0.2433 25 O4 -2.6841 -1.4068 -5.0126 O.3 1 noname -0.1973 26 C17 -4.5714 -3.7218 1.9439 C.3 1 noname 0.0599 27 C18 -4.7331 -1.1606 1.9634 C.3 1 noname 0.0599 28 C19 -3.4351 -3.9599 -3.1031 C.3 1 noname 0.0508 29 C20 -2.5189 -1.4360 -6.4227 C.3 1 noname 0.0540 30 O5 -4.6302 -2.4439 2.6802 O.3 1 noname -0.3786 31 C21 -4.5027 -4.6928 -3.9179 C.3 1 noname -0.0410 32 C22 -3.8910 -1.5098 -7.0955 C.3 1 noname -0.0409 33 H1 3.3112 2.8734 2.1816 H 1 noname 0.1384 34 H2 1.4025 0.4885 3.9618 H 1 noname 0.1323 35 H3 3.7777 -0.6338 4.8227 H 1 noname 0.0430 36 H4 3.0662 0.4817 6.1695 H 1 noname 0.0430 37 H5 2.9689 1.8869 -0.0736 H 1 noname 0.0639 38 H6 0.6344 0.8913 3.5192 H 1 noname 0.0639 39 H7 1.8808 -1.3357 6.7892 H 1 noname 0.0243 40 H8 0.9506 -1.0424 5.3002 H 1 noname 0.0243 41 H9 2.2808 -2.2252 5.3002 H 1 noname 0.0243 42 H10 1.2899 0.6839 -1.5024 H 1 noname 0.0630 43 H11 -1.0383 -0.3080 2.0954 H 1 noname 0.0630 44 H12 -4.7387 -4.1486 -0.1872 H 1 noname 0.0459 45 H13 -2.9799 -3.9680 0.4748 H 1 noname 0.0459 46 H14 -4.4665 -0.3288 -0.0133 H 1 noname 0.0459 47 H15 -5.8533 -1.5969 0.1675 H 1 noname 0.0459 48 H16 -5.6137 -4.0337 1.8772 H 1 noname 0.0580 49 H17 -3.8591 -4.3193 2.5129 H 1 noname 0.0580 50 H18 -3.7888 -0.6585 2.1739 H 1 noname 0.0580 51 H19 -5.6700 -0.7298 2.3166 H 1 noname 0.0580 52 H20 -2.5167 -3.9405 -3.6898 H 1 noname 0.0569 53 H21 -3.4304 -4.3800 -2.0973 H 1 noname 0.0569 54 H22 -2.0665 -0.4789 -6.6823 H 1 noname 0.0570 55 H23 -1.9888 -2.3646 -6.6341 H 1 noname 0.0570 56 H24 -5.2074 -5.1766 -3.2416 H 1 noname 0.0254 57 H25 -5.0343 -3.9783 -4.5463 H 1 noname 0.0254 58 H26 -4.0269 -5.4457 -4.5463 H 1 noname 0.0254 59 H27 -4.6682 -1.5515 -6.3324 H 1 noname 0.0254 60 H28 -4.0390 -0.6264 -7.7168 H 1 noname 0.0254 61 H29 -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 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 25 29 1 31 26 30 1 32 27 30 1 33 28 31 1 34 29 32 1 35 3 33 1 36 4 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 31 56 1 59 31 57 1 60 31 58 1 61 32 59 1 62 32 60 1 63 32 61 1 @SUBSTRUCTURE 1 noname 1