@MOLECULE 92278566 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.7978 0.8353 -1.6932 O.3 1 noname -0.2628 2 O2 -1.1081 2.2085 -3.1471 O.3 1 noname -0.2630 3 O3 3.3698 -1.7209 -0.7966 O.3 1 noname -0.3902 4 O4 0.1392 5.5334 -3.9794 O.3 1 noname -0.3892 5 N1 -0.9214 6.0353 -1.3960 N.3 1 noname -0.3118 6 C1 1.6028 -1.8360 -2.4433 C.3 1 noname 0.0359 7 C2 2.6481 -0.9365 -1.7475 C.3 1 noname 0.0821 8 C3 0.6091 -1.0873 -3.2479 C.2 1 noname -0.0173 9 C4 0.2480 0.2290 -2.8193 C.2 1 noname 0.0220 10 C5 1.9500 0.2416 -1.0295 C.3 1 noname 0.0798 11 C6 -0.6890 4.5735 -3.3399 C.3 1 noname 0.0904 12 C7 -0.5304 4.6928 -1.8228 C.3 1 noname 0.0239 13 C8 -0.7470 0.9688 -3.5412 C.2 1 noname 0.0242 14 C9 -0.2799 3.1685 -3.7866 C.3 1 noname 0.0807 15 C10 -0.7698 6.1493 0.0536 C.3 1 noname 0.0012 16 C11 -0.0188 -1.7160 -4.3684 C.2 1 noname -0.0652 17 C12 -1.3457 0.3627 -4.6857 C.2 1 noname -0.0291 18 C13 -0.9951 -0.9637 -5.0846 C.2 1 noname -0.0643 19 C14 -1.1790 7.5543 0.5003 C.3 1 noname -0.0500 20 C15 0.6904 5.8979 0.4350 C.3 1 noname -0.0500 21 H1 1.0858 -2.4375 -1.6956 H 1 noname 0.0344 22 H2 2.0821 -2.5957 -3.0607 H 1 noname 0.0344 23 H3 3.3330 -0.5426 -2.5025 H 1 noname 0.0628 24 H4 2.6824 1.0181 -0.8091 H 1 noname 0.0599 25 H5 1.5555 -0.1843 -0.1070 H 1 noname 0.0599 26 H6 -1.7293 4.7525 -3.6116 H 1 noname 0.0638 27 H7 -1.1661 3.9559 -1.3320 H 1 noname 0.0455 28 H8 0.5099 4.5137 -1.5511 H 1 noname 0.0455 29 H9 -0.3929 3.0835 -4.8674 H 1 noname 0.0599 30 H10 0.7604 2.9894 -3.5149 H 1 noname 0.0599 31 H11 -1.4055 5.4124 0.5445 H 1 noname 0.0459 32 H12 -1.8968 6.2032 -1.6508 H 1 noname 0.1225 33 H13 0.2230 -2.6676 -4.6449 H 1 noname 0.0626 34 H14 -2.0346 0.8844 -5.2275 H 1 noname 0.0651 35 H15 -1.4516 -1.3797 -5.8963 H 1 noname 0.0623 36 H16 0.8035 5.9829 1.5158 H 1 noname 0.0246 37 H17 0.9820 4.8970 0.1168 H 1 noname 0.0246 38 H18 -1.0659 7.6392 1.5811 H 1 noname 0.0246 39 H19 -2.2193 7.7333 0.2286 H 1 noname 0.0246 40 H20 -0.5432 8.2911 0.0094 H 1 noname 0.0246 41 H21 1.3262 6.6348 -0.0558 H 1 noname 0.0246 42 H22 4.0365 -1.1594 -0.3487 H 1 noname 0.2105 43 H23 0.0376 5.4570 -4.9511 H 1 noname 0.2106 @BOND 1 1 9 1 2 1 10 1 3 2 13 1 4 2 14 1 5 7 3 1 6 3 42 1 7 11 4 1 8 4 43 1 9 5 12 1 10 5 15 1 11 5 32 1 12 6 7 1 13 6 8 1 14 6 21 1 15 6 22 1 16 7 10 1 17 7 23 1 18 8 9 2 19 8 16 1 20 9 13 1 21 10 24 1 22 10 25 1 23 11 12 1 24 11 14 1 25 11 26 1 26 12 27 1 27 12 28 1 28 13 17 2 29 14 29 1 30 14 30 1 31 15 19 1 32 15 20 1 33 15 31 1 34 16 18 2 35 16 33 1 36 17 18 1 37 17 34 1 38 18 35 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 36 1 43 20 37 1 44 20 41 1 @SUBSTRUCTURE 1 noname 1