@MOLECULE 72941835 48 51 1 SMALL USER_CHARGES @ATOM 1 N1 -3.2178 -3.6338 1.0961 N.3 1 noname -0.2990 2 N2 -2.2316 -5.6142 3.0782 N.3 1 noname -0.1338 3 N3 -3.9429 -2.4431 -1.4024 N.3 1 noname -0.1210 4 N4 -2.9887 -0.7897 -2.3478 N.2 1 noname -0.2602 5 C1 -2.4481 -2.5232 0.4674 C.3 1 noname 0.0159 6 C2 -2.5890 -2.5629 -1.0680 C.3 1 noname 0.0451 7 C3 -3.3726 -3.3688 2.5630 C.3 1 noname 0.0115 8 C4 -2.7295 -5.0012 0.6983 C.3 1 noname 0.0115 9 C5 -3.2302 -4.5819 3.5367 C.3 1 noname 0.0159 10 C6 -1.7025 -5.6253 1.6745 C.3 1 noname 0.0159 11 C7 -1.9117 -1.3835 -1.7417 C.3 1 noname 0.0579 12 C8 -1.2080 -5.6599 3.9418 C.2 1 noname -0.0345 13 C9 -4.1135 -1.3758 -2.1375 C.2 1 noname -0.0670 14 C10 -5.3332 -0.9400 -2.6079 C.2 1 noname -0.0256 15 C11 -0.5146 -6.8490 4.1353 C.2 1 noname -0.0681 16 C12 -0.8396 -4.5183 4.6440 C.2 1 noname -0.0681 17 C13 0.5472 -6.8964 5.0311 C.2 1 noname -0.0650 18 C14 0.2222 -4.5658 5.5398 C.2 1 noname -0.0650 19 C15 -6.5532 -1.1776 -1.8757 C.2 1 noname -0.0361 20 C16 -5.3538 -0.2141 -3.8538 C.2 1 noname -0.0361 21 C17 0.9156 -5.7548 5.7334 C.2 1 noname -0.0919 22 C18 -7.7932 -0.6772 -2.3816 C.2 1 noname -0.0527 23 C19 -6.5820 0.2862 -4.3691 C.2 1 noname -0.0527 24 C20 -7.7758 0.0460 -3.6188 C.2 1 noname -0.0567 25 H1 -2.8170 -1.5682 0.8416 H 1 noname 0.0447 26 H2 -1.3950 -2.6219 0.7308 H 1 noname 0.0447 27 H3 -2.1826 -3.4727 -1.5029 H 1 noname 0.0501 28 H4 -4.3236 -2.8678 2.7433 H 1 noname 0.0444 29 H5 -2.5646 -2.6799 2.8094 H 1 noname 0.0444 30 H6 -3.5807 -5.6730 0.5880 H 1 noname 0.0444 31 H7 -2.2626 -4.9453 -0.2851 H 1 noname 0.0444 32 H8 -1.4923 -6.6516 1.3736 H 1 noname 0.0448 33 H9 -0.7926 -5.0252 1.6661 H 1 noname 0.0448 34 H10 -4.2032 -5.0536 3.6742 H 1 noname 0.0448 35 H11 -2.9373 -4.1982 4.5139 H 1 noname 0.0448 36 H12 -1.5075 -0.7142 -0.9823 H 1 noname 0.0532 37 H13 -1.1697 -1.6613 -2.4904 H 1 noname 0.0532 38 H14 -4.2235 -3.2269 -1.9002 H 1 noname 0.1300 39 H15 -0.7849 -7.6867 3.6200 H 1 noname 0.0639 40 H16 -1.3485 -3.6458 4.5020 H 1 noname 0.0639 41 H17 1.0560 -7.7689 5.1732 H 1 noname 0.0623 42 H18 0.4925 -3.7280 6.0551 H 1 noname 0.0623 43 H19 -6.5312 -1.7006 -1.0002 H 1 noname 0.0630 44 H20 -4.4860 -0.0591 -4.3668 H 1 noname 0.0630 45 H21 1.6947 -5.7896 6.3907 H 1 noname 0.0622 46 H22 -8.6658 -0.8307 -1.8762 H 1 noname 0.0622 47 H23 -6.6104 0.8016 -5.2488 H 1 noname 0.0622 48 H24 -8.6579 0.4071 -3.9819 H 1 noname 0.0622 @BOND 1 1 5 1 2 1 7 1 3 1 8 1 4 2 9 1 5 2 10 1 6 2 12 1 7 3 6 1 8 3 13 1 9 3 38 1 10 4 11 1 11 4 13 2 12 6 5 1 13 5 25 1 14 5 26 1 15 6 11 1 16 6 27 1 17 7 9 1 18 7 28 1 19 7 29 1 20 8 10 1 21 8 30 1 22 8 31 1 23 9 34 1 24 9 35 1 25 10 32 1 26 10 33 1 27 11 36 1 28 11 37 1 29 12 15 2 30 12 16 1 31 13 14 1 32 14 19 2 33 14 20 1 34 15 17 1 35 15 39 1 36 16 18 2 37 16 40 1 38 17 21 2 39 17 41 1 40 18 21 1 41 18 42 1 42 19 22 1 43 19 43 1 44 20 23 2 45 20 44 1 46 21 45 1 47 22 24 2 48 22 46 1 49 23 24 1 50 23 47 1 51 24 48 1 @SUBSTRUCTURE 1 noname 1