@MOLECULE 50018266 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.7671 0.4501 1.4541 O.2 1 noname -0.2483 2 C1 1.2533 0.8660 0.3802 C.2 1 noname 0.1374 3 N1 2.0002 0.1245 -0.4644 N.3 1 noname -0.1006 4 N2 1.1044 2.1240 -0.0987 N.3 1 noname -0.1034 5 C2 2.3403 -1.1613 -0.3017 C.2 1 noname -0.0156 6 C3 2.3430 0.9188 -1.5070 C.2 1 noname 0.0302 7 C4 1.7309 2.1687 -1.2848 C.2 1 noname 0.0355 8 C5 0.4208 3.1853 0.5294 C.3 1 noname 0.0008 9 C6 1.4969 -2.0208 0.3926 C.2 1 noname -0.0243 10 C7 3.5365 -1.6357 -0.8273 C.2 1 noname -0.0243 11 C8 3.1223 0.6138 -2.6589 C.2 1 noname 0.0172 12 C9 1.8259 3.2008 -2.2632 C.2 1 noname 0.0264 13 C10 1.8497 -3.3547 0.5613 C.2 1 noname -0.0414 14 C11 3.8893 -2.9695 -0.6585 C.2 1 noname -0.0414 15 C12 3.2256 1.6750 -3.5974 C.2 1 noname 0.0382 16 C13 3.2496 -0.7038 -3.0830 C.2 1 noname -0.0261 17 N3 2.5742 2.8808 -3.3741 N.2 1 noname -0.2381 18 C14 3.0459 -3.8290 0.0357 C.2 1 noname -0.0398 19 C15 3.9302 1.4829 -4.7801 C.2 1 noname -0.0129 20 C16 3.4780 -0.9829 -4.4254 C.2 1 noname -0.0546 21 C17 3.4165 -5.2301 0.2130 C.3 1 noname 0.0766 22 C18 4.0477 0.1063 -5.2261 C.2 1 noname -0.0439 23 C19 2.9323 -5.9629 -0.8280 C.1 1 noname 0.0683 24 C20 4.9409 -5.3527 0.2576 C.3 1 noname -0.0426 25 C21 2.8243 -5.7524 1.5235 C.3 1 noname -0.0426 26 N4 2.5242 -6.5806 -1.7054 N.1 1 noname -0.1923 27 H1 0.4925 3.0739 1.6113 H 1 noname 0.0404 28 H2 0.8689 4.1331 0.2312 H 1 noname 0.0404 29 H3 -0.6275 3.1693 0.2312 H 1 noname 0.0404 30 H4 0.5589 -1.6489 0.8047 H 1 noname 0.0639 31 H5 4.1979 -0.9617 -1.3717 H 1 noname 0.0639 32 H6 1.3536 4.1784 -2.1673 H 1 noname 0.0857 33 H7 1.1883 -4.0287 1.1057 H 1 noname 0.0626 34 H8 4.8273 -3.3415 -1.0707 H 1 noname 0.0626 35 H9 3.1704 -1.5182 -2.3628 H 1 noname 0.0630 36 H10 4.3530 2.3359 -5.3107 H 1 noname 0.0645 37 H11 3.2317 -1.9702 -4.8162 H 1 noname 0.0622 38 H12 4.5635 -0.1093 -6.1618 H 1 noname 0.0623 39 H13 5.2731 -5.3794 1.2954 H 1 noname 0.0250 40 H14 5.2465 -6.2701 -0.2455 H 1 noname 0.0250 41 H15 5.3892 -4.4959 -0.2455 H 1 noname 0.0250 42 H16 2.8281 -6.8424 1.5149 H 1 noname 0.0250 43 H17 3.4224 -5.3935 2.3610 H 1 noname 0.0250 44 H18 1.8004 -5.3935 1.6280 H 1 noname 0.0250 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 2 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 2 21 15 17 1 22 16 20 1 23 18 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 21 24 1 28 21 25 1 29 23 26 3 30 8 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 10 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 19 36 1 40 20 37 1 41 22 38 1 42 24 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1