@MOLECULE 136385 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1114 -4.3126 1.5650 O.2 1 noname -0.2701 2 C1 -0.4334 -4.4767 0.5277 C.2 1 noname 0.0533 3 N1 -0.3279 -3.6376 -0.6212 N.3 1 noname -0.0943 4 N2 0.4594 -5.5786 0.1738 N.3 1 noname -0.0448 5 C2 0.0041 -2.2839 -0.5516 C.2 1 noname 0.0793 6 C3 -0.4832 -4.5030 -1.7611 C.3 1 noname 0.0405 7 C4 0.1488 -5.7937 -1.2426 C.3 1 noname 0.0239 8 C5 1.3853 -6.2618 0.9887 C.3 1 noname 0.0093 9 N3 -0.2755 -1.6382 0.6343 N.2 1 noname -0.1935 10 C6 0.6317 -1.5609 -1.6181 C.2 1 noname 0.0195 11 C7 0.1352 -4.2571 -3.1603 C.3 1 noname -0.0292 12 C8 2.7436 -5.5615 0.9151 C.3 1 noname -0.0165 13 C9 0.0508 -0.3308 0.7762 C.2 1 noname 0.0183 14 C10 0.9499 -0.2038 -1.4414 C.2 1 noname -0.0355 15 C11 -0.2580 -5.3990 -4.0995 C.3 1 noname -0.0612 16 C12 1.6593 -4.1969 -3.0408 C.3 1 noname -0.0612 17 C13 3.7483 -6.3028 1.7993 C.3 1 noname 0.0444 18 N4 0.6363 0.3493 -0.2371 N.3 1 noname -0.0607 19 C14 -0.1087 0.5291 1.8538 C.2 1 noname 0.0610 20 O2 5.0089 -5.6528 1.7310 O.3 1 noname -0.3962 21 N5 0.8544 1.5740 0.0922 N.2 1 noname -0.2973 22 C15 -0.6703 0.2237 3.1245 C.2 1 noname -0.0277 23 C16 0.4184 1.7315 1.3564 C.2 1 noname 0.0443 24 C17 -0.7397 1.2666 4.1099 C.2 1 noname -0.0256 25 C18 -1.1310 -1.1106 3.3859 C.2 1 noname -0.0256 26 C19 -1.2590 0.9797 5.3861 C.2 1 noname -0.0241 27 C20 -1.6473 -1.4170 4.6511 C.2 1 noname -0.0241 28 C21 -1.7160 -0.3610 5.6156 C.2 1 noname -0.0118 29 C22 -2.4861 -0.6549 6.7587 C.2 1 noname -0.0332 30 N6 -2.8078 -1.9009 7.1733 N.2 1 noname -0.2368 31 N7 -3.1782 0.2718 7.4509 N.3 1 noname -0.0439 32 C23 -3.8535 -1.7688 7.9929 C.2 1 noname 0.0067 33 C24 -4.0819 -0.4081 8.1653 C.2 1 noname -0.0813 34 H1 -1.5468 -4.3673 -1.9572 H 1 noname 0.0493 35 H2 1.1017 -5.9307 -1.7538 H 1 noname 0.0452 36 H3 -0.6076 -6.5776 -1.2806 H 1 noname 0.0452 37 H4 1.0052 -6.1600 2.0052 H 1 noname 0.0437 38 H5 1.4882 -7.2507 0.5418 H 1 noname 0.0437 39 H6 0.8677 -2.0445 -2.5660 H 1 noname 0.0670 40 H7 -0.2284 -3.3152 -3.5712 H 1 noname 0.0314 41 H8 3.0942 -5.6620 -0.1121 H 1 noname 0.0303 42 H9 2.6112 -4.5714 1.3512 H 1 noname 0.0303 43 H10 1.4249 0.4007 -2.2140 H 1 noname 0.0815 44 H11 -0.5568 -6.2667 -3.5114 H 1 noname 0.0234 45 H12 -1.0902 -5.0821 -4.7282 H 1 noname 0.0234 46 H13 0.5928 -5.6617 -4.7282 H 1 noname 0.0234 47 H14 1.9411 -4.1857 -1.9879 H 1 noname 0.0234 48 H15 2.0965 -5.0703 -3.5247 H 1 noname 0.0234 49 H16 2.0262 -3.2917 -3.5247 H 1 noname 0.0234 50 H17 3.4250 -6.2021 2.8354 H 1 noname 0.0563 51 H18 3.9080 -7.2928 1.3720 H 1 noname 0.0563 52 H19 5.3317 -5.4864 2.6196 H 1 noname 0.2100 53 H20 0.4819 2.6793 1.8909 H 1 noname 0.0864 54 H21 -0.3975 2.2777 3.8888 H 1 noname 0.0629 55 H22 -1.0889 -1.8898 2.6248 H 1 noname 0.0629 56 H23 -1.3048 1.7524 6.1535 H 1 noname 0.0630 57 H24 -1.9803 -2.4305 4.8749 H 1 noname 0.0630 58 H25 -3.0463 1.2730 7.4370 H 1 noname 0.1537 59 H26 -4.4065 -2.5999 8.4306 H 1 noname 0.0853 60 H27 -4.8574 0.0583 8.7728 H 1 noname 0.0806 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 13 19 2 20 14 18 1 21 17 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 21 23 2 26 22 24 2 27 22 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 2 38 6 34 1 39 7 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 17 51 1 56 20 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 31 58 1 63 32 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1