@MOLECULE 118796489 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4956 1.3350 -0.0672 O.3 1 noname -0.3803 2 O2 -1.1380 -3.0113 -3.3766 O.3 1 noname -0.2764 3 N1 4.0823 -2.0562 1.0123 N.3 1 noname -0.3166 4 C1 2.6694 -0.5098 -0.2454 C.3 1 noname 0.0286 5 C2 1.3160 0.0268 -0.3544 C.2 1 noname 0.0050 6 C3 0.2747 -0.4787 -1.1177 C.2 1 noname 0.0137 7 C4 2.7270 -1.5189 0.9032 C.3 1 noname -0.0007 8 C5 -0.8506 0.3456 -0.9140 C.2 1 noname 0.0247 9 C6 0.8029 1.1548 0.2884 C.2 1 noname 0.0299 10 C7 0.2196 -1.6347 -1.9437 C.2 1 noname 0.0027 11 C8 -2.1152 0.0491 -1.4963 C.2 1 noname 0.0054 12 C9 4.1374 -3.0205 2.1099 C.3 1 noname -0.0076 13 C10 -1.0380 -1.9370 -2.5652 C.2 1 noname 0.0113 14 C11 -2.1918 -1.1127 -2.3363 C.2 1 noname -0.0080 15 C12 5.5557 -3.5828 2.2241 C.3 1 noname -0.0527 16 C13 -0.8376 -2.6269 -4.7102 C.3 1 noname 0.0423 17 H1 2.9402 -1.0049 -1.1779 H 1 noname 0.0330 18 H2 3.3681 0.3037 -0.0497 H 1 noname 0.0330 19 H3 2.0284 -2.3323 0.7075 H 1 noname 0.0431 20 H4 2.4563 -1.0238 1.8358 H 1 noname 0.0431 21 H5 1.3245 1.7535 0.9287 H 1 noname 0.0904 22 H6 4.3362 -2.5204 0.1380 H 1 noname 0.1222 23 H7 1.0393 -2.2242 -2.0883 H 1 noname 0.0657 24 H8 -2.9312 0.6364 -1.3243 H 1 noname 0.0651 25 H9 3.4387 -3.8339 1.9142 H 1 noname 0.0425 26 H10 3.8666 -2.5254 3.0424 H 1 noname 0.0425 27 H11 -3.0788 -1.3564 -2.7770 H 1 noname 0.0651 28 H12 5.5967 -4.3017 3.0424 H 1 noname 0.0243 29 H13 5.8265 -4.0779 1.2915 H 1 noname 0.0243 30 H14 6.2544 -2.7693 2.4198 H 1 noname 0.0243 31 H15 -0.9184 -3.4943 -5.3653 H 1 noname 0.0535 32 H16 -1.5409 -1.8599 -5.0344 H 1 noname 0.0535 33 H17 0.1772 -2.2315 -4.7544 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 9 1 3 2 13 1 4 2 16 1 5 3 7 1 6 3 12 1 7 3 22 1 8 4 5 1 9 4 7 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 9 2 14 6 8 2 15 6 10 1 16 7 19 1 17 7 20 1 18 8 11 1 19 9 21 1 20 10 13 2 21 10 23 1 22 11 14 2 23 11 24 1 24 12 15 1 25 12 25 1 26 12 26 1 27 13 14 1 28 14 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 @SUBSTRUCTURE 1 noname 1