@MOLECULE 50400339 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 8.4681 0.8438 3.8199 O.2 1 noname -0.2747 2 C1 7.4984 1.2045 3.1183 C.2 1 noname 0.0382 3 N1 6.6929 2.1875 3.5432 N.3 1 noname -0.1344 4 N2 7.2644 0.6082 1.9414 N.3 1 noname -0.0587 5 C2 5.6535 2.5742 2.7911 C.2 1 noname -0.0044 6 C3 7.6272 -0.7409 1.7501 C.3 1 noname 0.0011 7 C4 5.7605 2.4523 1.3691 C.2 1 noname -0.0225 8 C5 4.4932 3.0877 3.4490 C.2 1 noname -0.0225 9 C6 7.2533 -1.1733 0.3309 C.3 1 noname -0.0521 10 C7 4.6487 2.8650 0.5695 C.2 1 noname -0.0130 11 C8 3.3946 3.4934 2.6400 C.2 1 noname -0.0130 12 C9 3.4568 3.3851 1.2048 C.2 1 noname -0.0187 13 C10 2.3409 3.8492 0.4543 C.2 1 noname 0.0611 14 N3 1.2404 4.3618 1.0676 N.2 1 noname -0.2331 15 N4 2.3597 3.8969 -0.9042 N.2 1 noname -0.2500 16 C11 0.2079 4.9537 0.4140 C.2 1 noname 0.0395 17 C12 1.3853 4.4891 -1.6368 C.2 1 noname 0.0197 18 N5 -0.7298 5.5202 1.2084 N.3 1 noname -0.0927 19 C13 0.2450 5.0603 -0.9953 C.2 1 noname -0.0012 20 C14 1.6179 4.5857 -3.0843 C.3 1 noname 0.0489 21 C15 -1.9345 4.7873 1.5680 C.3 1 noname 0.0281 22 C16 -0.3524 6.7986 1.7887 C.3 1 noname 0.0281 23 C17 -0.8243 5.7736 -1.7445 C.3 1 noname 0.0350 24 N6 0.7448 5.4989 -3.7757 N.3 1 noname -0.0564 25 C18 -2.2811 5.0167 3.0723 C.3 1 noname 0.0599 26 C19 -0.4811 6.6932 3.3399 C.3 1 noname 0.0599 27 C20 -0.4475 6.0921 -3.2147 C.3 1 noname 0.0106 28 C21 1.0260 5.7193 -5.1001 C.2 1 noname 0.0859 29 O2 -1.1031 5.4638 3.8055 O.3 1 noname -0.3786 30 N7 1.2756 6.9766 -5.5930 N.2 1 noname -0.2336 31 N8 1.0658 4.6719 -5.9835 N.2 1 noname -0.2336 32 C22 1.5067 7.2197 -6.9189 C.2 1 noname 0.0097 33 C23 1.2779 4.8660 -7.3178 C.2 1 noname 0.0097 34 C24 1.4889 6.1565 -7.8396 C.2 1 noname -0.0293 35 H1 6.8693 2.6370 4.4303 H 1 noname 0.1384 36 H2 6.8265 1.1605 1.2180 H 1 noname 0.1323 37 H3 8.7135 -0.7626 1.8368 H 1 noname 0.0430 38 H4 7.0131 -1.3068 2.4506 H 1 noname 0.0430 39 H5 6.6647 2.0558 0.9072 H 1 noname 0.0639 40 H6 4.4474 3.1675 4.5351 H 1 noname 0.0639 41 H7 7.2385 -2.2617 0.2747 H 1 noname 0.0243 42 H8 6.2669 -0.7831 0.0802 H 1 noname 0.0243 43 H9 7.9881 -0.7831 -0.3733 H 1 noname 0.0243 44 H10 4.7093 2.7838 -0.5158 H 1 noname 0.0630 45 H11 2.5007 3.8892 3.1221 H 1 noname 0.0630 46 H12 2.6185 5.0017 -3.2011 H 1 noname 0.0502 47 H13 1.3854 3.6022 -3.4927 H 1 noname 0.0502 48 H14 -2.7311 5.2314 0.9710 H 1 noname 0.0459 49 H15 -1.6804 3.7350 1.4413 H 1 noname 0.0459 50 H16 0.7007 6.9364 1.5436 H 1 noname 0.0459 51 H17 -1.0928 7.5156 1.4341 H 1 noname 0.0459 52 H18 -1.6599 5.0746 -1.7805 H 1 noname 0.0331 53 H19 -0.9363 6.7312 -1.2361 H 1 noname 0.0331 54 H20 -2.9869 5.8455 3.1280 H 1 noname 0.0580 55 H21 -2.5401 4.0503 3.5047 H 1 noname 0.0580 56 H22 0.5308 6.6541 3.7433 H 1 noname 0.0580 57 H23 -1.1649 7.4799 3.6586 H 1 noname 0.0580 58 H24 -1.2450 5.6760 -3.8303 H 1 noname 0.0439 59 H25 -0.2332 7.1603 -3.2494 H 1 noname 0.0439 60 H26 1.7020 8.2439 -7.2367 H 1 noname 0.0841 61 H27 1.2788 3.9902 -7.9668 H 1 noname 0.0841 62 H28 1.6318 6.3248 -8.9070 H 1 noname 0.0655 @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 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 24 27 1 31 25 29 1 32 26 29 1 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 3 35 1 40 4 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 32 60 1 65 33 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1