@MOLECULE 50315218 66 72 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5967 6.0436 -8.0727 O.2 1 noname -0.2744 2 C1 -1.6498 6.5810 -8.6869 C.2 1 noname 0.0391 3 N1 -0.3851 6.2609 -8.3809 N.3 1 noname -0.1341 4 N2 -1.8995 7.4771 -9.6514 N.3 1 noname -0.0563 5 C2 -0.1354 5.3648 -7.4164 C.2 1 noname -0.0025 6 C3 -3.2303 7.8138 -9.9735 C.3 1 noname 0.0154 7 C4 -1.0646 5.2494 -6.3316 C.2 1 noname -0.0220 8 C5 1.0461 4.5662 -7.5151 C.2 1 noname -0.0220 9 C6 -3.2360 8.8506 -11.0986 C.3 1 noname -0.0358 10 C7 -3.4749 9.2897 -9.6526 C.3 1 noname -0.0358 11 C8 -0.7905 4.2916 -5.3105 C.2 1 noname -0.0110 12 C9 1.3026 3.6127 -6.4826 C.2 1 noname -0.0110 13 C10 0.3908 3.4607 -5.3700 C.2 1 noname -0.0182 14 C11 0.6395 2.4804 -4.3539 C.2 1 noname 0.0802 15 N3 1.7208 1.6385 -4.4395 N.2 1 noname -0.2426 16 N4 -0.2139 2.3005 -3.2777 N.2 1 noname -0.2426 17 C12 1.9767 0.6737 -3.5150 C.2 1 noname 0.0970 18 C13 -0.0068 1.3369 -2.3358 C.2 1 noname 0.0970 19 N5 1.0973 0.5787 -2.5132 N.2 1 noname -0.2296 20 N6 2.9742 -0.2688 -3.5411 N.3 1 noname -0.0534 21 N7 -0.7934 0.9631 -1.2567 N.3 1 noname -0.0534 22 C14 3.3104 -0.8401 -4.8438 C.3 1 noname 0.0325 23 C15 3.5387 -0.7464 -2.2609 C.3 1 noname 0.0325 24 C16 -2.2590 0.9125 -1.3790 C.3 1 noname 0.0325 25 C17 -0.0983 0.4192 -0.0727 C.3 1 noname 0.0325 26 C18 4.0765 -2.2037 -4.7086 C.3 1 noname 0.0713 27 C19 4.2465 -2.1372 -2.4044 C.3 1 noname 0.0713 28 C20 -2.8641 -0.3003 -0.5669 C.3 1 noname 0.0713 29 C21 -0.8628 -0.8208 0.4989 C.3 1 noname 0.0713 30 O2 3.6390 -2.8700 -3.4971 O.3 1 noname -0.3721 31 C22 5.5764 -1.9854 -4.4344 C.3 1 noname -0.0229 32 C23 5.6932 -1.9704 -2.8947 C.3 1 noname -0.0229 33 O3 -2.2143 -0.3316 0.7306 O.3 1 noname -0.3721 34 C24 -2.4862 -1.6883 -1.1232 C.3 1 noname -0.0229 35 C25 -1.0907 -1.9747 -0.5151 C.3 1 noname -0.0229 36 H1 0.3799 6.6951 -8.8772 H 1 noname 0.1384 37 H2 -1.1062 7.8875 -10.1229 H 1 noname 0.1326 38 H3 -3.7059 6.8563 -9.7613 H 1 noname 0.0469 39 H4 -1.9567 5.8738 -6.2844 H 1 noname 0.0639 40 H5 1.7323 4.6812 -8.3541 H 1 noname 0.0639 41 H6 -2.2600 9.1025 -11.5133 H 1 noname 0.0283 42 H7 -4.1162 8.8446 -11.7415 H 1 noname 0.0283 43 H8 -4.5024 9.5546 -9.4033 H 1 noname 0.0283 44 H9 -2.6461 9.8125 -9.1750 H 1 noname 0.0283 45 H10 -1.4886 4.1940 -4.4791 H 1 noname 0.0630 46 H11 2.2000 2.9970 -6.5441 H 1 noname 0.0630 47 H12 2.3498 -1.0487 -5.3148 H 1 noname 0.0462 48 H13 3.9949 -0.1227 -5.2963 H 1 noname 0.0462 49 H14 4.3071 -0.0185 -2.0007 H 1 noname 0.0462 50 H15 2.6783 -0.8881 -1.6069 H 1 noname 0.0462 51 H16 -2.6140 1.8317 -0.9130 H 1 noname 0.0462 52 H17 -2.4488 0.7290 -2.4366 H 1 noname 0.0462 53 H18 0.8673 0.0695 -0.4379 H 1 noname 0.0462 54 H19 -0.1439 1.2076 0.6786 H 1 noname 0.0462 55 H20 3.8817 -2.8054 -5.5964 H 1 noname 0.0616 56 H21 4.1604 -2.6773 -1.4616 H 1 noname 0.0616 57 H22 -3.9445 -0.1637 -0.5200 H 1 noname 0.0616 58 H23 -0.3347 -1.1938 1.3765 H 1 noname 0.0616 59 H24 6.1123 -2.8608 -4.8014 H 1 noname 0.0294 60 H25 5.8400 -0.9926 -4.7990 H 1 noname 0.0294 61 H26 6.0352 -0.9802 -2.5933 H 1 noname 0.0294 62 H27 6.2521 -2.8557 -2.5914 H 1 noname 0.0294 63 H28 -3.1873 -2.4146 -0.7120 H 1 noname 0.0294 64 H29 -2.3694 -1.5944 -2.2028 H 1 noname 0.0294 65 H30 -0.3532 -1.8707 -1.3109 H 1 noname 0.0294 66 H31 -1.1576 -2.9057 0.0477 H 1 noname 0.0294 @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 6 10 1 10 7 11 1 11 8 12 2 12 9 10 1 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 27 30 1 36 28 33 1 37 28 34 1 38 29 35 1 39 29 33 1 40 31 32 1 41 34 35 1 42 3 36 1 43 4 37 1 44 6 38 1 45 7 39 1 46 8 40 1 47 9 41 1 48 9 42 1 49 10 43 1 50 10 44 1 51 11 45 1 52 12 46 1 53 22 47 1 54 22 48 1 55 23 49 1 56 23 50 1 57 24 51 1 58 24 52 1 59 25 53 1 60 25 54 1 61 26 55 1 62 27 56 1 63 28 57 1 64 29 58 1 65 31 59 1 66 31 60 1 67 32 61 1 68 32 62 1 69 34 63 1 70 34 64 1 71 35 65 1 72 35 66 1 @SUBSTRUCTURE 1 noname 1