@MOLECULE 172226 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.3937 1.9521 -0.5704 O.2 1 noname -0.2954 2 C1 3.4160 1.2441 -0.2455 C.2 1 noname 0.0138 3 N1 3.5602 -0.0826 -0.1248 N.3 1 noname -0.0723 4 C2 2.1793 1.8332 -0.0096 C.2 1 noname -0.0060 5 C3 4.5114 -0.7630 -0.9124 C.3 1 noname -0.0057 6 C4 2.7608 -0.7982 0.7900 C.3 1 noname -0.0057 7 C5 1.0356 1.0477 0.3655 C.2 1 noname -0.0013 8 C6 1.9923 3.2457 -0.1299 C.2 1 noname -0.0141 9 C7 -0.2716 1.6309 0.6195 C.2 1 noname -0.0239 10 C8 0.7469 3.8921 0.1015 C.2 1 noname -0.0411 11 C9 -1.4685 0.8337 1.0091 C.2 1 noname -0.0059 12 C10 -0.3498 3.0724 0.4689 C.2 1 noname -0.0275 13 C11 -2.7993 1.3902 1.2732 C.2 1 noname 0.0112 14 C12 -1.3414 -0.6047 1.1472 C.2 1 noname -0.0228 15 C13 -3.1104 2.6511 1.2027 C.1 1 noname -0.0195 16 C14 -3.9076 0.5801 1.6414 C.2 1 noname 0.0200 17 C15 -2.4687 -1.3762 1.5166 C.2 1 noname -0.0099 18 C16 -3.2465 3.8341 1.0921 C.1 1 noname -0.0237 19 N2 -3.6758 -0.7629 1.7422 N.2 1 noname -0.2615 20 C17 -5.2256 1.1531 1.8984 C.3 1 noname 0.0381 21 C18 -3.2629 5.1139 0.9317 C.2 1 noname -0.0012 22 C19 -3.5938 5.6732 -0.3318 C.2 1 noname 0.0137 23 C20 -3.0129 5.9863 2.0383 C.2 1 noname -0.0240 24 N3 -3.7254 7.0407 -0.4066 N.2 1 noname -0.2580 25 C21 -3.1538 7.4021 1.9383 C.2 1 noname -0.0291 26 C22 -3.5344 7.8949 0.6639 C.2 1 noname -0.0078 27 C23 -3.7280 9.3301 0.4790 C.3 1 noname 0.0297 28 H1 5.2234 -1.2723 -0.2631 H 1 noname 0.0399 29 H2 4.0052 -1.4951 -1.5416 H 1 noname 0.0399 30 H3 5.0408 -0.0474 -1.5416 H 1 noname 0.0399 31 H4 3.0515 -0.5380 1.8078 H 1 noname 0.0399 32 H5 1.7128 -0.5419 0.6347 H 1 noname 0.0399 33 H6 2.9000 -1.8681 0.6347 H 1 noname 0.0399 34 H7 1.1644 -0.0305 0.4607 H 1 noname 0.0637 35 H8 2.8449 3.8628 -0.4132 H 1 noname 0.0630 36 H9 0.6373 4.9719 0.0013 H 1 noname 0.0623 37 H10 -1.3006 3.5756 0.6444 H 1 noname 0.0629 38 H11 -0.3915 -1.1098 0.9720 H 1 noname 0.0645 39 H12 -2.4064 -2.4586 1.6289 H 1 noname 0.0839 40 H13 -5.3877 1.2236 2.9740 H 1 noname 0.0296 41 H14 -5.2817 2.1480 1.4566 H 1 noname 0.0296 42 H15 -5.9914 0.5156 1.4566 H 1 noname 0.0296 43 H16 -3.7436 5.0662 -1.2246 H 1 noname 0.0852 44 H17 -2.7041 5.5570 2.9914 H 1 noname 0.0636 45 H18 -2.9811 8.0672 2.7844 H 1 noname 0.0642 46 H19 -3.7936 9.8163 1.4524 H 1 noname 0.0295 47 H20 -2.8855 9.7418 -0.0767 H 1 noname 0.0295 48 H21 -4.6495 9.5038 -0.0767 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 3 19 16 19 2 20 16 20 1 21 17 19 1 22 18 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 10 36 1 39 12 37 1 40 14 38 1 41 17 39 1 42 20 40 1 43 20 41 1 44 20 42 1 45 22 43 1 46 23 44 1 47 25 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1