@MOLECULE 66630041 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7242 -5.1974 -0.0929 O.3 1 noname -0.3786 2 N1 -0.1540 1.5111 -0.1090 N.3 1 noname -0.1190 3 N2 -1.9426 -2.4954 0.2173 N.3 1 noname -0.0754 4 N3 -0.2930 -0.8281 0.0912 N.2 1 noname -0.2074 5 N4 -2.3763 -0.1601 -0.0420 N.2 1 noname -0.2054 6 C1 1.9474 1.5175 -1.0377 C.3 1 noname -0.0334 7 C2 0.8213 2.4330 -0.5453 C.3 1 noname 0.0043 8 C3 1.7678 0.3020 -0.1339 C.3 1 noname 0.0016 9 C4 0.3453 0.2967 -0.0119 C.2 1 noname -0.0420 10 C5 -3.1790 -2.9637 0.8708 C.3 1 noname 0.0296 11 C6 -0.9988 -3.5050 -0.2618 C.3 1 noname 0.0296 12 C7 -1.5826 -1.1709 0.1129 C.2 1 noname -0.0012 13 C8 -0.6546 1.9151 1.1457 C.3 1 noname -0.0073 14 C9 -3.7810 -4.2327 0.1815 C.3 1 noname 0.0600 15 C10 -1.6951 -4.6921 -0.9742 C.3 1 noname 0.0600 16 C11 -3.6663 0.1395 -0.1017 C.2 1 noname 0.0007 17 C12 -4.1572 0.6683 -1.3421 C.2 1 noname -0.0150 18 C13 -4.4807 0.1324 1.0809 C.2 1 noname -0.0150 19 C14 -5.4837 1.2106 -1.4053 C.2 1 noname -0.0476 20 C15 -5.8062 0.6700 1.0293 C.2 1 noname -0.0476 21 C16 -6.2785 1.2089 -0.2117 C.2 1 noname -0.0538 22 H1 1.7575 1.2321 -2.0724 H 1 noname 0.0284 23 H2 2.9380 1.9680 -0.9751 H 1 noname 0.0284 24 H3 0.4282 3.0084 -1.3834 H 1 noname 0.0435 25 H4 1.1413 3.0521 0.2928 H 1 noname 0.0435 26 H5 2.0904 -0.5949 -0.6628 H 1 noname 0.0343 27 H6 2.2400 0.5115 0.8259 H 1 noname 0.0343 28 H7 -0.4102 -3.8788 0.5761 H 1 noname 0.0459 29 H8 -0.2426 -3.0423 -0.8959 H 1 noname 0.0459 30 H9 -3.9182 -2.1626 0.8662 H 1 noname 0.0459 31 H10 -2.9121 -3.2234 1.8952 H 1 noname 0.0459 32 H11 -1.4079 1.2031 1.4828 H 1 noname 0.0398 33 H12 -1.1037 2.9043 1.0563 H 1 noname 0.0398 34 H13 0.1610 1.9504 1.8681 H 1 noname 0.0398 35 H14 -2.1498 -4.3433 -1.9014 H 1 noname 0.0580 36 H15 -0.9433 -5.4501 -1.1942 H 1 noname 0.0580 37 H16 -4.5242 -4.6848 0.8383 H 1 noname 0.0580 38 H17 -4.1992 -3.9208 -0.7755 H 1 noname 0.0580 39 H18 -3.5666 0.6585 -2.1736 H 1 noname 0.0645 40 H19 -4.1168 -0.2532 1.9523 H 1 noname 0.0645 41 H20 -5.8526 1.5882 -2.2780 H 1 noname 0.0623 42 H21 -6.4015 0.6694 1.8576 H 1 noname 0.0623 43 H22 -7.2169 1.6070 -0.2474 H 1 noname 0.0622 @BOND 1 1 14 1 2 1 15 1 3 2 7 1 4 2 9 1 5 2 13 1 6 3 10 1 7 3 11 1 8 3 12 1 9 4 9 2 10 4 12 1 11 5 12 2 12 5 16 1 13 6 7 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 24 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 10 14 1 23 10 30 1 24 10 31 1 25 11 15 1 26 11 28 1 27 11 29 1 28 13 32 1 29 13 33 1 30 13 34 1 31 14 37 1 32 14 38 1 33 15 35 1 34 15 36 1 35 16 17 2 36 16 18 1 37 17 19 1 38 17 39 1 39 18 20 2 40 18 40 1 41 19 21 2 42 19 41 1 43 20 21 1 44 20 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1