@MOLECULE 91696118 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6313 -0.9458 0.6399 O.2 1 noname -0.2920 2 N1 0.9088 -3.3334 -0.1465 N.3 1 noname -0.3076 3 C1 -0.1714 -2.5319 0.4196 C.3 1 noname 0.0680 4 C2 -0.7344 -1.2990 -0.1685 C.2 1 noname 0.0993 5 C3 -0.4898 -0.4997 -1.3593 C.2 1 noname -0.0259 6 C4 -1.3108 -3.4519 0.8628 C.3 1 noname -0.0423 7 C5 1.1800 -4.4731 0.7281 C.3 1 noname -0.0070 8 C6 0.4737 -0.7015 -2.4202 C.2 1 noname -0.0159 9 C7 -1.3301 0.6551 -1.4945 C.2 1 noname -0.0200 10 C8 0.5650 0.1984 -3.5165 C.2 1 noname -0.0548 11 C9 2.3125 -5.3134 0.1346 C.3 1 noname -0.0527 12 C10 1.4567 -1.7969 -2.5388 C.3 1 noname 0.0066 13 C11 -1.2256 1.5311 -2.5824 C.2 1 noname -0.0583 14 C12 -0.2822 1.2992 -3.5841 C.2 1 noname -0.0421 15 H1 0.1912 -2.1981 1.3918 H 1 noname 0.0547 16 H2 1.7507 -2.7601 -0.2300 H 1 noname 0.1229 17 H3 -2.1176 -2.8532 1.2856 H 1 noname 0.0251 18 H4 -1.6836 -4.0085 0.0030 H 1 noname 0.0251 19 H5 -0.9429 -4.1492 1.6154 H 1 noname 0.0251 20 H6 0.2821 -5.0846 0.8171 H 1 noname 0.0425 21 H7 1.4733 -4.1127 1.7141 H 1 noname 0.0425 22 H8 -2.0459 0.8984 -0.8075 H 1 noname 0.0630 23 H9 1.2446 0.0838 -4.2948 H 1 noname 0.0625 24 H10 2.5147 -6.1631 0.7867 H 1 noname 0.0243 25 H11 2.0192 -5.6738 -0.8514 H 1 noname 0.0243 26 H12 3.2104 -4.7019 0.0456 H 1 noname 0.0243 27 H13 1.2725 -2.3523 -3.4584 H 1 noname 0.0280 28 H14 1.3594 -2.4665 -1.6842 H 1 noname 0.0280 29 H15 2.4637 -1.3805 -2.5614 H 1 noname 0.0280 30 H16 -1.8197 2.3406 -2.6705 H 1 noname 0.0622 31 H17 -0.2155 1.9336 -4.3599 H 1 noname 0.0622 @BOND 1 1 4 2 2 2 3 1 3 2 7 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 15 1 8 4 5 1 9 5 8 1 10 5 9 2 11 6 17 1 12 6 18 1 13 6 19 1 14 7 11 1 15 7 20 1 16 7 21 1 17 8 10 2 18 8 12 1 19 9 13 1 20 9 22 1 21 10 14 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 12 29 1 29 13 14 2 30 13 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1