@MOLECULE 146426-40-6 48 51 1 SMALL USER_CHARGES @ATOM 1 C1 1.1581 0.7620 -1.1602 C.3 1 noname -0.0132 2 N1 -0.1776 0.5059 -0.5450 N.3 1 noname -0.3037 3 C2 -0.5315 -0.9472 -0.5198 C.3 1 noname -0.0013 4 C3 -1.8917 -1.2777 0.1695 C.3 1 noname -0.0308 5 C4 -2.2818 -0.4111 1.4178 C.3 1 noname 0.0521 6 C5 -1.8466 1.0742 1.2140 C.3 1 noname 0.0739 7 O1 -2.0741 1.8727 2.3738 O.3 1 noname -0.3910 8 C6 -0.3745 1.2091 0.7566 C.3 1 noname 0.0246 9 C7 -1.9726 -0.9317 2.8108 C.2 1 noname 0.0068 10 C8 -0.7449 -1.5576 3.1604 C.2 1 noname 0.0297 11 O2 0.2173 -1.8600 2.2679 O.3 1 noname -0.2804 12 C9 -0.4526 -1.9182 4.4867 C.2 1 noname -0.0021 13 C10 -1.3780 -1.6906 5.5145 C.2 1 noname 0.0459 14 O3 -1.0214 -2.0296 6.7846 O.3 1 noname -0.2763 15 C11 -2.6394 -1.1241 5.2098 C.2 1 noname 0.0255 16 C12 -3.6384 -0.9084 6.1931 C.2 1 noname 0.0946 17 O4 -3.4594 -1.1888 7.4021 O.2 1 noname -0.2919 18 C13 -4.8904 -0.3709 5.8523 C.2 1 noname 0.0740 19 C14 -5.1465 -0.0121 4.5188 C.2 1 noname 0.0182 20 O5 -4.1554 -0.2059 3.5994 O.3 1 noname -0.1932 21 C15 -2.9239 -0.7519 3.8630 C.2 1 noname 0.0544 22 C16 -6.3895 0.5337 4.1188 C.2 1 noname 0.0039 23 C17 -7.5491 -0.2753 4.1901 C.2 1 noname -0.0259 24 C18 -8.7979 0.2222 3.7772 C.2 1 noname -0.0511 25 C19 -8.9074 1.5395 3.3037 C.2 1 noname -0.0452 26 C20 -7.7675 2.3595 3.2425 C.2 1 noname -0.0206 27 C21 -6.5090 1.8679 3.6484 C.2 1 noname 0.0114 28 Cl1 -5.1880 2.9326 3.5812 Cl 1 noname -0.0765 29 H1 1.8992 0.9041 -0.3736 H 1 noname 0.0394 30 H2 1.4428 -0.0896 -1.7781 H 1 noname 0.0394 31 H3 1.1077 1.6585 -1.7781 H 1 noname 0.0394 32 H4 -0.6411 -1.2253 -1.5680 H 1 noname 0.0430 33 H5 0.2440 -1.4120 0.0891 H 1 noname 0.0430 34 H6 -2.6506 -1.0581 -0.5815 H 1 noname 0.0287 35 H7 -1.7780 -2.2932 0.5486 H 1 noname 0.0287 36 H8 -3.3662 -0.5050 1.4743 H 1 noname 0.0381 37 H9 -2.5077 1.5251 0.4739 H 1 noname 0.0620 38 H10 -2.2227 1.3018 3.1312 H 1 noname 0.2105 39 H11 -0.1923 2.2654 0.5586 H 1 noname 0.0457 40 H12 0.2403 0.6767 1.4823 H 1 noname 0.0457 41 H13 1.0181 -2.1117 2.7336 H 1 noname 0.2182 42 H14 0.5059 -2.3811 4.7215 H 1 noname 0.0677 43 H15 -0.9985 -2.9858 6.8661 H 1 noname 0.2182 44 H16 -5.6563 -0.2334 6.6156 H 1 noname 0.0691 45 H17 -7.4795 -1.2953 4.5681 H 1 noname 0.0630 46 H18 -9.6818 -0.4139 3.8243 H 1 noname 0.0622 47 H19 -9.8756 1.9250 2.9841 H 1 noname 0.0623 48 H20 -7.8601 3.3827 2.8781 H 1 noname 0.0638 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 2 8 1 9 5 9 1 10 9 10 ar 11 10 11 1 12 10 12 ar 13 12 13 ar 14 13 14 1 15 13 15 ar 16 15 16 1 17 16 17 2 18 16 18 1 19 18 19 2 20 19 20 1 21 20 21 1 22 9 21 ar 23 15 21 ar 24 19 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 27 28 1 32 1 29 1 33 1 30 1 34 1 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 11 41 1 45 12 42 1 46 14 43 1 47 18 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1