@MOLECULE 136382 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0715 -4.4265 1.5488 O.2 1 noname -0.2699 2 C1 -0.4325 -4.5670 0.4837 C.2 1 noname 0.0544 3 N1 -0.3962 -3.7192 -0.6631 N.3 1 noname -0.0941 4 N2 0.4736 -5.6430 0.0864 N.3 1 noname -0.0418 5 C2 -0.0972 -2.3575 -0.5982 C.2 1 noname 0.0793 6 C3 -0.5755 -4.5821 -1.8013 C.3 1 noname 0.0405 7 C4 0.1109 -5.8585 -1.3175 C.3 1 noname 0.0243 8 C5 1.4497 -6.3059 0.8583 C.3 1 noname 0.0322 9 N3 -0.3448 -1.7259 0.6023 N.2 1 noname -0.1935 10 C6 0.4670 -1.6124 -1.6847 C.2 1 noname 0.0195 11 C7 -0.0216 -4.3123 -3.2229 C.3 1 noname -0.0292 12 C8 2.7239 -5.6032 0.7396 C.2 1 noname -0.0597 13 C9 -0.0473 -0.4112 0.7393 C.2 1 noname 0.0183 14 C10 0.7565 -0.2484 -1.5123 C.2 1 noname -0.0355 15 C11 -0.4229 -5.4591 -4.1528 C.3 1 noname -0.0612 16 C12 1.5041 -4.2125 -3.1654 C.3 1 noname -0.0612 17 C13 3.3376 -5.0807 1.8720 C.2 1 noname -0.0434 18 C14 3.3233 -5.4567 -0.5059 C.2 1 noname -0.0434 19 N4 0.4782 0.2897 -0.2927 N.3 1 noname -0.0607 20 C15 -0.1849 0.4383 1.8281 C.2 1 noname 0.0610 21 C16 4.5508 -4.4117 1.7589 C.2 1 noname -0.0285 22 C17 4.5365 -4.7877 -0.6190 C.2 1 noname -0.0285 23 N5 0.6774 1.5179 0.0355 N.2 1 noname -0.2973 24 C18 -0.6857 0.1112 3.1186 C.2 1 noname -0.0277 25 C19 0.2897 1.6569 1.3175 C.2 1 noname 0.0443 26 C20 5.1502 -4.2651 0.5134 C.2 1 noname 0.0000 27 C21 -0.7420 1.1466 4.1128 C.2 1 noname -0.0256 28 C22 -1.1003 -1.2361 3.3899 C.2 1 noname -0.0256 29 O2 6.3284 -3.6154 0.4036 O.3 1 noname -0.2774 30 C23 -1.2009 0.8391 5.4073 C.2 1 noname -0.0241 31 C24 -1.5561 -1.5630 4.6732 C.2 1 noname -0.0241 32 C25 6.0881 -2.2328 0.1864 C.3 1 noname 0.0423 33 C26 -1.6128 -0.5145 5.6465 C.2 1 noname -0.0118 34 C27 -2.3274 -0.8348 6.8182 C.2 1 noname -0.0332 35 N6 -2.5992 -2.0911 7.2374 N.2 1 noname -0.2368 36 N7 -3.0146 0.0694 7.5441 N.3 1 noname -0.0439 37 C28 -3.6135 -1.9912 8.0998 C.2 1 noname 0.0067 38 C29 -3.8701 -0.6380 8.2903 C.2 1 noname -0.0813 39 H1 -1.6494 -4.4735 -1.9529 H 1 noname 0.0493 40 H2 1.0453 -5.9675 -1.8680 H 1 noname 0.0453 41 H3 -0.6257 -6.6619 -1.3297 H 1 noname 0.0453 42 H4 1.1261 -6.2202 1.8957 H 1 noname 0.0486 43 H5 1.5772 -7.2897 0.4067 H 1 noname 0.0486 44 H6 0.6765 -2.0844 -2.6446 H 1 noname 0.0670 45 H7 -0.4262 -3.3782 -3.6125 H 1 noname 0.0314 46 H8 1.1834 0.3726 -2.2997 H 1 noname 0.0815 47 H9 -0.7246 -6.3209 -3.5575 H 1 noname 0.0234 48 H10 -1.2551 -5.1427 -4.7816 H 1 noname 0.0234 49 H11 0.4249 -5.7307 -4.7816 H 1 noname 0.0234 50 H12 1.8278 -4.1913 -2.1248 H 1 noname 0.0234 51 H13 1.9438 -5.0756 -3.6652 H 1 noname 0.0234 52 H14 1.8276 -3.2994 -3.6652 H 1 noname 0.0234 53 H15 2.8676 -5.1956 2.8487 H 1 noname 0.0626 54 H16 2.8421 -5.8664 -1.3940 H 1 noname 0.0626 55 H17 5.0320 -4.0019 2.6470 H 1 noname 0.0650 56 H18 5.0065 -4.6728 -1.5957 H 1 noname 0.0650 57 H19 0.3501 2.6031 1.8551 H 1 noname 0.0864 58 H20 -0.4358 2.1675 3.8846 H 1 noname 0.0629 59 H21 -1.0690 -2.0098 2.6227 H 1 noname 0.0629 60 H22 -1.2354 1.6061 6.1810 H 1 noname 0.0630 61 H23 -1.8530 -2.5862 4.9037 H 1 noname 0.0630 62 H24 5.9996 -1.7242 1.1465 H 1 noname 0.0535 63 H25 6.9168 -1.8040 -0.3769 H 1 noname 0.0535 64 H26 5.1632 -2.1089 -0.3769 H 1 noname 0.0535 65 H27 -2.9097 1.0739 7.5314 H 1 noname 0.1537 66 H28 -4.1261 -2.8390 8.5544 H 1 noname 0.0853 67 H29 -4.6320 -0.1955 8.9321 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 2 18 12 18 1 19 13 19 1 20 13 20 2 21 14 19 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 22 26 1 29 23 25 2 30 24 27 2 31 24 28 1 32 26 29 1 33 27 30 1 34 28 31 2 35 29 32 1 36 30 33 2 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 1 43 37 38 2 44 6 39 1 45 7 40 1 46 7 41 1 47 8 42 1 48 8 43 1 49 10 44 1 50 11 45 1 51 14 46 1 52 15 47 1 53 15 48 1 54 15 49 1 55 16 50 1 56 16 51 1 57 16 52 1 58 17 53 1 59 18 54 1 60 21 55 1 61 22 56 1 62 25 57 1 63 27 58 1 64 28 59 1 65 30 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 32 64 1 70 36 65 1 71 37 66 1 72 38 67 1 @SUBSTRUCTURE 1 noname 1