@MOLECULE 50400341 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 8.0422 1.2286 3.8280 O.2 1 noname -0.2496 2 C1 8.4942 1.2515 2.6628 C.2 1 noname 0.0625 3 O2 9.5498 2.0381 2.3637 O.3 1 noname -0.1468 4 N1 7.9310 0.4954 1.7106 N.3 1 noname -0.0353 5 C2 10.0380 2.0629 1.1053 C.2 1 noname 0.0244 6 C3 6.5564 0.1880 1.7756 C.3 1 noname 0.0021 7 C4 9.9186 0.8781 0.3035 C.2 1 noname -0.0042 8 C5 10.6494 3.2698 0.6360 C.2 1 noname -0.0042 9 C6 6.1710 -0.6815 0.5772 C.3 1 noname -0.0521 10 C7 10.4302 0.9094 -1.0343 C.2 1 noname -0.0064 11 C8 11.1553 3.2852 -0.7034 C.2 1 noname -0.0064 12 C9 11.0388 2.1083 -1.5490 C.2 1 noname -0.0199 13 C10 11.5327 2.1210 -2.8934 C.2 1 noname 0.0723 14 N2 12.0600 3.2613 -3.3755 N.2 1 noname -0.2307 15 N3 11.5632 1.0453 -3.7381 N.2 1 noname -0.2477 16 C11 12.6961 3.3774 -4.5634 C.2 1 noname 0.0500 17 C12 12.1424 1.0785 -4.9648 C.2 1 noname 0.0297 18 N4 13.3169 4.5930 -4.7255 N.3 1 noname -0.0910 19 C13 12.8056 2.2553 -5.4163 C.2 1 noname 0.0015 20 C14 12.1932 -0.1429 -5.8000 C.3 1 noname 0.0490 21 C15 12.6844 5.6744 -5.4591 C.3 1 noname 0.0281 22 C16 14.5546 4.7978 -4.0005 C.3 1 noname 0.0281 23 C17 13.6901 2.2803 -6.6322 C.3 1 noname -0.0095 24 N5 13.5544 -0.2606 -6.3902 N.3 1 noname -0.0635 25 C18 12.8784 7.0669 -4.7741 C.3 1 noname 0.0599 26 C19 14.3850 5.9839 -2.9993 C.3 1 noname 0.0599 27 C20 13.8669 0.8819 -7.2953 C.3 1 noname 0.0108 28 C21 14.3972 -1.2715 -6.1384 C.2 1 noname 0.0159 29 O3 13.4447 7.0133 -3.4302 O.3 1 noname -0.3786 30 O4 15.2214 -1.6293 -7.0074 O.2 1 noname -0.2947 31 C22 14.3549 -1.9222 -4.9109 C.2 1 noname -0.0115 32 C23 15.2292 -2.9708 -4.6497 C.2 1 noname -0.0180 33 C24 13.4385 -1.5243 -3.9445 C.2 1 noname -0.0180 34 C25 15.1870 -3.6215 -3.4221 C.2 1 noname -0.0465 35 C26 13.3962 -2.1751 -2.7170 C.2 1 noname -0.0465 36 C27 14.2705 -3.2237 -2.4558 C.2 1 noname -0.0444 37 H1 8.5263 0.1661 0.9642 H 1 noname 0.1334 38 H2 6.4366 -0.4080 2.6804 H 1 noname 0.0430 39 H3 6.0421 1.1443 1.6809 H 1 noname 0.0430 40 H4 9.4511 -0.0229 0.7007 H 1 noname 0.0650 41 H5 10.7271 4.1478 1.2772 H 1 noname 0.0650 42 H6 6.2583 -1.7336 0.8486 H 1 noname 0.0243 43 H7 5.1429 -0.4652 0.2870 H 1 noname 0.0243 44 H8 6.8374 -0.4652 -0.2579 H 1 noname 0.0243 45 H9 10.3565 0.0206 -1.6610 H 1 noname 0.0631 46 H10 11.6289 4.1922 -1.0791 H 1 noname 0.0631 47 H11 12.0621 -0.9910 -5.1280 H 1 noname 0.0502 48 H12 11.4990 0.0102 -6.6263 H 1 noname 0.0502 49 H13 13.2098 5.7042 -6.4137 H 1 noname 0.0459 50 H14 11.6200 5.4418 -5.4299 H 1 noname 0.0459 51 H15 14.7059 3.8867 -3.4216 H 1 noname 0.0459 52 H16 15.2860 5.0933 -4.7528 H 1 noname 0.0459 53 H17 13.1658 2.9043 -7.3560 H 1 noname 0.0331 54 H18 14.6727 2.5782 -6.2665 H 1 noname 0.0331 55 H19 13.6232 7.6077 -5.3580 H 1 noname 0.0580 56 H20 11.8850 7.4918 -4.6301 H 1 noname 0.0580 57 H21 13.9396 5.5739 -2.0929 H 1 noname 0.0580 58 H22 15.3447 6.4985 -2.9503 H 1 noname 0.0580 59 H23 13.1275 0.8190 -8.0936 H 1 noname 0.0439 60 H24 14.9273 0.7770 -7.5251 H 1 noname 0.0439 61 H25 15.9479 -3.2828 -5.4075 H 1 noname 0.0630 62 H26 12.7529 -0.7020 -4.1493 H 1 noname 0.0630 63 H27 15.8725 -4.4438 -3.2173 H 1 noname 0.0622 64 H28 12.6775 -1.8631 -1.9592 H 1 noname 0.0622 65 H29 14.2374 -3.7339 -1.4932 H 1 noname 0.0622 @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 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 4 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 32 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1