@MOLECULE 102428344 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 0.8166 -0.5894 -1.7768 O.3 1 noname -0.2682 2 O2 -0.1053 -0.0834 2.3557 O.3 1 noname -0.3881 3 C1 1.4317 -0.8666 0.6859 C.3 1 noname 0.0080 4 C2 0.2851 0.1253 0.9946 C.3 1 noname 0.0844 5 C3 1.8921 -0.6944 -0.7872 C.3 1 noname 0.0851 6 C4 -0.8062 0.0654 -0.0104 C.2 1 noname -0.0136 7 C5 -0.4681 -0.2176 -1.3917 C.2 1 noname 0.0037 8 C6 -2.1575 0.3885 0.3588 C.2 1 noname -0.0432 9 C7 2.7146 -1.9324 -1.1739 C.2 1 noname -0.0698 10 C8 -1.4532 -0.1572 -2.4277 C.2 1 noname -0.0283 11 C9 -3.1240 0.4711 -0.6764 C.2 1 noname -0.0658 12 C10 -2.7675 0.2153 -2.0320 C.2 1 noname -0.0550 13 C11 3.3051 -1.9933 -2.3640 C.2 1 noname -0.0787 14 C12 -4.5024 0.8231 -0.3484 C.3 1 noname -0.0039 15 C13 4.0709 -3.1460 -2.7241 C.3 1 noname -0.0469 16 H1 1.0807 -1.8870 0.8400 H 1 noname 0.0326 17 H2 2.2643 -0.7329 1.3766 H 1 noname 0.0326 18 H3 0.6887 1.1325 0.9103 H 1 noname 0.0653 19 H4 2.5520 0.1853 -0.8544 H 1 noname 0.0655 20 H5 -2.4128 0.5527 1.3326 H 1 noname 0.0630 21 H6 2.8052 -2.6852 -0.5372 H 1 noname 0.0599 22 H7 -1.2249 -0.3701 -3.3987 H 1 noname 0.0650 23 H8 -3.4864 0.3031 -2.7502 H 1 noname 0.0626 24 H9 -0.4106 -1.0076 2.4699 H 1 noname 0.2109 25 H10 3.2145 -1.2406 -3.0006 H 1 noname 0.0570 26 H11 -4.9115 0.0851 0.3416 H 1 noname 0.0279 27 H12 -5.1001 0.8391 -1.2597 H 1 noname 0.0279 28 H13 -4.5247 1.8081 0.1180 H 1 noname 0.0279 29 H14 3.6406 -3.6045 -3.6144 H 1 noname 0.0273 30 H15 4.0564 -3.8629 -1.9031 H 1 noname 0.0273 31 H16 5.0995 -2.8493 -2.9291 H 1 noname 0.0273 @BOND 1 1 5 1 2 1 7 1 3 4 2 1 4 2 24 1 5 3 4 1 6 3 5 1 7 3 16 1 8 3 17 1 9 4 6 1 10 4 18 1 11 5 9 1 12 5 19 1 13 6 7 2 14 6 8 1 15 7 10 1 16 8 11 2 17 8 20 1 18 9 13 2 19 9 21 1 20 10 12 2 21 10 22 1 22 11 12 1 23 11 14 1 24 12 23 1 25 13 15 1 26 13 25 1 27 14 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @SUBSTRUCTURE 1 noname 1