@MOLECULE 136384 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1114 -4.3126 1.5650 O.2 1 noname -0.2700 2 C1 -0.4334 -4.4767 0.5277 C.2 1 noname 0.0539 3 N1 -0.3279 -3.6376 -0.6212 N.3 1 noname -0.0942 4 N2 0.4594 -5.5786 0.1738 N.3 1 noname -0.0433 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 0.0240 8 C5 1.3853 -6.2618 0.9887 C.3 1 noname 0.0304 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 0.0565 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 O2 3.6761 -6.2495 1.7357 O.3 1 noname -0.3949 18 N4 0.6363 0.3493 -0.2371 N.3 1 noname -0.0607 19 C13 -0.1087 0.5291 1.8538 C.2 1 noname 0.0610 20 N5 0.8544 1.5740 0.0922 N.2 1 noname -0.2973 21 C14 -0.6703 0.2237 3.1245 C.2 1 noname -0.0277 22 C15 0.4184 1.7315 1.3564 C.2 1 noname 0.0443 23 C16 -0.7397 1.2666 4.1099 C.2 1 noname -0.0256 24 C17 -1.1310 -1.1106 3.3859 C.2 1 noname -0.0256 25 C18 -1.2590 0.9797 5.3861 C.2 1 noname -0.0241 26 C19 -1.6473 -1.4170 4.6511 C.2 1 noname -0.0241 27 C20 -1.7160 -0.3610 5.6156 C.2 1 noname -0.0118 28 C21 -2.4861 -0.6549 6.7587 C.2 1 noname -0.0332 29 N6 -2.8078 -1.9009 7.1733 N.2 1 noname -0.2368 30 N7 -3.1782 0.2718 7.4509 N.3 1 noname -0.0439 31 C22 -3.8535 -1.7688 7.9929 C.2 1 noname 0.0067 32 C23 -4.0819 -0.4081 8.1653 C.2 1 noname -0.0813 33 H1 -1.5468 -4.3673 -1.9572 H 1 noname 0.0493 34 H2 1.1017 -5.9307 -1.7538 H 1 noname 0.0452 35 H3 -0.6076 -6.5776 -1.2806 H 1 noname 0.0452 36 H4 1.0052 -6.1600 2.0052 H 1 noname 0.0460 37 H5 1.4882 -7.2507 0.5418 H 1 noname 0.0460 38 H6 0.8677 -2.0445 -2.5660 H 1 noname 0.0670 39 H7 -0.2284 -3.3152 -3.5712 H 1 noname 0.0314 40 H8 3.1212 -5.6631 -0.1024 H 1 noname 0.0577 41 H9 2.6382 -4.5724 1.3610 H 1 noname 0.0577 42 H10 1.4249 0.4007 -2.2140 H 1 noname 0.0815 43 H11 -0.5568 -6.2667 -3.5114 H 1 noname 0.0234 44 H12 -1.0902 -5.0821 -4.7282 H 1 noname 0.0234 45 H13 0.5928 -5.6617 -4.7282 H 1 noname 0.0234 46 H14 1.9411 -4.1857 -1.9879 H 1 noname 0.0234 47 H15 2.0965 -5.0703 -3.5247 H 1 noname 0.0234 48 H16 2.0262 -3.2917 -3.5247 H 1 noname 0.0234 49 H17 3.4653 -6.0940 2.6593 H 1 noname 0.2100 50 H18 0.4819 2.6793 1.8909 H 1 noname 0.0864 51 H19 -0.3975 2.2777 3.8888 H 1 noname 0.0629 52 H20 -1.0889 -1.8898 2.6248 H 1 noname 0.0629 53 H21 -1.3048 1.7524 6.1535 H 1 noname 0.0630 54 H22 -1.9803 -2.4305 4.8749 H 1 noname 0.0630 55 H23 -3.0463 1.2730 7.4370 H 1 noname 0.1537 56 H24 -4.4065 -2.5999 8.4306 H 1 noname 0.0853 57 H25 -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 18 20 1 22 19 21 1 23 19 22 1 24 20 22 2 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 29 31 1 35 30 32 1 36 31 32 2 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 22 50 1 55 23 51 1 56 24 52 1 57 25 53 1 58 26 54 1 59 30 55 1 60 31 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1