@MOLECULE 117094804 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8444 -2.4699 0.3390 O.3 1 noname -0.3879 2 N1 -3.2665 -0.3751 1.9462 N.3 1 noname -0.3089 3 C1 -1.9784 -0.3593 -0.4111 C.3 1 noname 0.0058 4 C2 -0.7021 -1.0497 0.1920 C.3 1 noname 0.0834 5 C3 -3.1653 -0.8187 0.5028 C.3 1 noname 0.0036 6 C4 -1.8603 1.2060 -0.6407 C.3 1 noname 0.0094 7 C5 0.5404 -0.7402 -0.5637 C.2 1 noname -0.0423 8 C6 -2.9942 1.9854 -1.2697 C.2 1 noname -0.0575 9 C7 -4.5529 -0.6589 2.5906 C.3 1 noname -0.0136 10 C8 -2.7852 0.9276 2.4693 C.3 1 noname -0.0136 11 C9 0.9641 -1.5362 -1.6549 C.2 1 noname -0.0489 12 C10 1.3106 0.4034 -0.2298 C.2 1 noname -0.0489 13 C11 -2.8007 2.7370 -2.4528 C.2 1 noname -0.0645 14 C12 -4.2913 2.0107 -0.7153 C.2 1 noname -0.0645 15 C13 2.1261 -1.2131 -2.3783 C.2 1 noname -0.0583 16 C14 2.4551 0.7488 -0.9698 C.2 1 noname -0.0583 17 C15 -3.8633 3.3921 -3.1160 C.2 1 noname -0.0633 18 C16 -5.3839 2.5588 -1.4070 C.2 1 noname -0.0633 19 C17 2.8697 -0.0710 -2.0327 C.2 1 noname -0.0611 20 C18 -5.1684 3.2581 -2.6063 C.2 1 noname -0.0690 21 H1 -2.0967 -0.7996 -1.4125 H 1 noname 0.0349 22 H2 -0.5592 -0.7173 1.2193 H 1 noname 0.0655 23 H3 -4.0921 -0.7155 -0.0610 H 1 noname 0.0434 24 H4 -3.1060 -1.9050 0.5706 H 1 noname 0.0434 25 H5 -1.5604 1.6881 0.2898 H 1 noname 0.0320 26 H6 -1.0029 1.3590 -1.2961 H 1 noname 0.0320 27 H7 -0.0213 -2.8432 0.7177 H 1 noname 0.2109 28 H8 -2.9835 0.9849 3.5395 H 1 noname 0.0394 29 H9 -3.3055 1.7384 1.9594 H 1 noname 0.0394 30 H10 -4.5290 -0.3048 3.6212 H 1 noname 0.0394 31 H11 -5.3504 -0.1494 2.0498 H 1 noname 0.0394 32 H12 -4.7355 -1.7335 2.5798 H 1 noname 0.0394 33 H13 -1.7132 1.0162 2.2930 H 1 noname 0.0394 34 H14 0.4168 -2.3427 -1.9511 H 1 noname 0.0626 35 H15 1.0288 1.0109 0.5381 H 1 noname 0.0626 36 H16 -1.8853 2.7982 -2.8715 H 1 noname 0.0625 37 H17 -4.4727 1.6297 0.2014 H 1 noname 0.0625 38 H18 2.4019 -1.7867 -3.1740 H 1 noname 0.0622 39 H19 2.9633 1.6046 -0.7484 H 1 noname 0.0622 40 H20 -3.7041 3.9111 -3.9769 H 1 noname 0.0622 41 H21 -6.3339 2.4428 -1.0471 H 1 noname 0.0622 42 H22 3.6941 0.1830 -2.5778 H 1 noname 0.0622 43 H23 -5.9568 3.6498 -3.1268 H 1 noname 0.0622 @BOND 1 1 4 1 2 1 27 1 3 2 5 1 4 2 9 1 5 2 10 1 6 3 4 1 7 3 5 1 8 3 6 1 9 3 21 1 10 4 7 1 11 4 22 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 11 2 18 7 12 1 19 8 13 2 20 8 14 1 21 9 30 1 22 9 31 1 23 9 32 1 24 10 28 1 25 10 29 1 26 10 33 1 27 11 15 1 28 11 34 1 29 12 16 2 30 12 35 1 31 13 17 1 32 13 36 1 33 14 18 2 34 14 37 1 35 15 19 2 36 15 38 1 37 16 19 1 38 16 39 1 39 17 20 2 40 17 40 1 41 18 20 1 42 18 41 1 43 19 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1