@MOLECULE 73425429 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.4542 0.4320 -3.0684 O.3 1 noname -0.2045 2 O2 -2.4831 0.8728 -2.3776 O.3 1 noname -0.2076 3 O3 -2.8114 0.2825 -0.2290 O.2 1 noname -0.2519 4 O4 0.3453 -1.4604 -4.2846 O.2 1 noname -0.2582 5 N1 1.1496 0.1613 0.8762 N.3 1 noname -0.2994 6 C1 -0.3169 0.2834 0.6282 C.3 1 noname 0.0244 7 C2 1.5139 -1.1286 0.2450 C.3 1 noname 0.0122 8 C3 -0.5824 0.6513 -0.8731 C.3 1 noname 0.0874 9 C4 -0.8216 -1.1169 1.0479 C.3 1 noname -0.0351 10 C5 0.4160 -2.0254 0.8699 C.3 1 noname -0.0359 11 C6 1.4991 -0.9237 -1.3247 C.3 1 noname -0.0095 12 C7 0.1746 -0.2823 -1.8735 C.3 1 noname 0.0828 13 C8 1.3959 0.0864 2.3153 C.3 1 noname -0.0127 14 C9 -2.0162 0.5925 -1.1423 C.2 1 noname 0.1427 15 C10 0.5255 -0.2241 -4.2461 C.2 1 noname 0.0881 16 C11 -3.6702 0.2503 -2.8461 C.3 1 noname 0.0453 17 C12 0.7992 0.4752 -5.4158 C.2 1 noname -0.0033 18 C13 0.8726 -0.2004 -6.6284 C.2 1 noname -0.0060 19 C14 0.9996 1.8500 -5.3729 C.2 1 noname -0.0060 20 C15 1.1463 0.4989 -7.7981 C.2 1 noname -0.0428 21 C16 1.2734 2.5492 -6.5426 C.2 1 noname -0.0428 22 C17 1.3467 1.8737 -7.7552 C.2 1 noname -0.0355 23 H1 -0.7300 1.0353 1.3143 H 1 noname 0.0476 24 H2 2.5041 -1.4952 0.5156 H 1 noname 0.0468 25 H3 -0.2203 1.6649 -1.0450 H 1 noname 0.0452 26 H4 -1.6094 -1.4384 0.3666 H 1 noname 0.0283 27 H5 -1.1518 -1.1602 2.0858 H 1 noname 0.0283 28 H6 0.1752 -2.8369 0.1832 H 1 noname 0.0283 29 H7 0.7511 -2.3612 1.8513 H 1 noname 0.0283 30 H8 1.6708 -1.8805 -1.8177 H 1 noname 0.0309 31 H9 2.3280 -0.2533 -1.5518 H 1 noname 0.0309 32 H10 -0.4996 -1.1171 -2.0649 H 1 noname 0.0619 33 H11 2.4671 -0.0028 2.4965 H 1 noname 0.0394 34 H12 0.8842 -0.7837 2.7267 H 1 noname 0.0394 35 H13 1.0201 0.9897 2.7958 H 1 noname 0.0394 36 H14 -3.8884 0.5975 -3.8560 H 1 noname 0.0536 37 H15 -4.4995 0.5066 -2.1867 H 1 noname 0.0536 38 H16 -3.5342 -0.8312 -2.8552 H 1 noname 0.0536 39 H17 0.7255 -1.2092 -6.6598 H 1 noname 0.0631 40 H18 0.9458 2.3457 -4.4831 H 1 noname 0.0631 41 H19 1.2002 0.0031 -8.6879 H 1 noname 0.0622 42 H20 1.4204 3.5581 -6.5112 H 1 noname 0.0622 43 H21 1.5476 2.3868 -8.6136 H 1 noname 0.0622 @BOND 1 12 1 1 2 1 15 1 3 2 14 1 4 2 16 1 5 3 14 2 6 4 15 2 7 5 6 1 8 5 7 1 9 5 13 1 10 6 8 1 11 6 9 1 12 6 23 1 13 7 10 1 14 7 11 1 15 7 24 1 16 8 12 1 17 8 14 1 18 8 25 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 28 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 32 1 28 13 33 1 29 13 34 1 30 13 35 1 31 15 17 1 32 16 36 1 33 16 37 1 34 16 38 1 35 17 18 2 36 17 19 1 37 18 20 1 38 18 39 1 39 19 21 2 40 19 40 1 41 20 22 2 42 20 41 1 43 21 22 1 44 21 42 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1