@MOLECULE 50315095 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 -7.7959 -3.3600 1.6911 O.2 1 noname -0.2543 2 C1 -7.6355 -4.5996 1.6806 C.2 1 noname 0.1210 3 N1 -8.7388 -5.3405 2.0989 N.3 1 noname -0.1180 4 N2 -6.3678 -5.0328 1.2479 N.3 1 noname -0.1233 5 C2 -9.8613 -4.6959 2.5527 C.2 1 noname 0.0128 6 C3 -5.3774 -4.1166 1.0630 C.2 1 noname -0.0025 7 C4 -10.9245 -5.5775 2.8801 C.2 1 noname 0.0221 8 C5 -10.0896 -3.2810 2.7265 C.2 1 noname -0.0159 9 C6 -5.2193 -2.8554 1.7535 C.2 1 noname -0.0216 10 C7 -4.5234 -4.5618 0.0261 C.2 1 noname -0.0216 11 N3 -12.1126 -5.0486 3.3394 N.2 1 noname -0.2473 12 C8 -11.3153 -2.7437 3.2001 C.2 1 noname -0.0194 13 C9 -4.1503 -2.0205 1.3552 C.2 1 noname -0.0110 14 C10 -3.4687 -3.7189 -0.3607 C.2 1 noname -0.0110 15 C11 -12.3450 -3.6910 3.5084 C.2 1 noname -0.0041 16 C12 -3.2791 -2.4544 0.3126 C.2 1 noname -0.0178 17 C13 -2.1932 -1.6258 -0.0460 C.2 1 noname 0.0803 18 N4 -1.3676 -2.0850 -1.0134 N.2 1 noname -0.2421 19 N5 -1.8951 -0.3987 0.5073 N.2 1 noname -0.2421 20 C14 -0.2906 -1.4092 -1.4481 C.2 1 noname 0.0972 21 C15 -0.8120 0.3206 0.0846 C.2 1 noname 0.0972 22 N6 -0.0307 -0.2256 -0.8737 N.2 1 noname -0.2291 23 N7 0.4625 -1.9254 -2.4352 N.3 1 noname -0.0519 24 N8 -0.4667 1.5537 0.5539 N.3 1 noname -0.0519 25 C16 1.9002 -2.0529 -2.2382 C.3 1 noname 0.0380 26 C17 -0.2222 -2.4844 -3.5893 C.3 1 noname 0.0299 27 C18 -0.2544 1.7398 1.9817 C.3 1 noname 0.0380 28 C19 -0.1246 2.5784 -0.4204 C.3 1 noname 0.0299 29 C20 2.4086 -3.4364 -2.7530 C.3 1 noname 0.0625 30 C21 2.7115 -0.9317 -2.9063 C.3 1 noname -0.0468 31 C22 0.1467 -3.9966 -3.6703 C.3 1 noname 0.0600 32 C23 0.9465 2.6894 2.2775 C.3 1 noname 0.0625 33 C24 -1.4947 2.2439 2.7339 C.3 1 noname -0.0468 34 C25 1.3825 2.9113 -0.2315 C.3 1 noname 0.0600 35 O2 1.3089 -4.3904 -2.8694 O.3 1 noname -0.3783 36 O3 1.8701 2.8271 1.1487 O.3 1 noname -0.3783 37 H1 -8.7249 -6.3501 2.0731 H 1 noname 0.1385 38 H2 -6.1677 -6.0065 1.0691 H 1 noname 0.1385 39 H3 -10.8288 -6.6586 2.7790 H 1 noname 0.0856 40 H4 -9.2913 -2.5786 2.4866 H 1 noname 0.0640 41 H5 -5.8893 -2.5420 2.5542 H 1 noname 0.0639 42 H6 -4.6736 -5.5257 -0.4602 H 1 noname 0.0639 43 H7 -11.4573 -1.6696 3.3197 H 1 noname 0.0639 44 H8 -4.0002 -1.0579 1.8440 H 1 noname 0.0630 45 H9 -2.8100 -4.0397 -1.1677 H 1 noname 0.0630 46 H10 -13.3204 -3.3739 3.8772 H 1 noname 0.0839 47 H11 1.9926 -1.9473 -1.1573 H 1 noname 0.0493 48 H12 -1.2878 -2.4030 -3.3751 H 1 noname 0.0459 49 H13 0.1984 -1.9822 -4.4605 H 1 noname 0.0459 50 H14 -0.0509 0.7141 2.2890 H 1 noname 0.0493 51 H15 -0.2538 2.1196 -1.4006 H 1 noname 0.0459 52 H16 -0.7065 3.4596 -0.1502 H 1 noname 0.0459 53 H17 2.7743 -3.2958 -3.7701 H 1 noname 0.0582 54 H18 3.0671 -3.8507 -1.9895 H 1 noname 0.0582 55 H19 3.1652 -0.3047 -2.1388 H 1 noname 0.0247 56 H20 3.4934 -1.3693 -3.5270 H 1 noname 0.0247 57 H21 2.0513 -0.3259 -3.5270 H 1 noname 0.0247 58 H22 -0.6846 -4.5479 -3.2309 H 1 noname 0.0580 59 H23 0.4476 -4.1930 -4.6994 H 1 noname 0.0580 60 H24 0.5366 3.6887 2.4240 H 1 noname 0.0582 61 H25 1.5382 2.2223 3.0648 H 1 noname 0.0582 62 H26 -1.3218 2.1736 3.8078 H 1 noname 0.0247 63 H27 -1.6862 3.2824 2.4639 H 1 noname 0.0247 64 H28 -2.3564 1.6334 2.4639 H 1 noname 0.0247 65 H29 1.9423 2.1424 -0.7639 H 1 noname 0.0580 66 H30 1.5075 3.9605 -0.4993 H 1 noname 0.0580 @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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 3 37 1 42 4 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 15 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 @SUBSTRUCTURE 1 noname 1