@MOLECULE 91810658 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 4.4143 1.2739 -1.0368 O.3 1 noname -0.3772 2 O2 2.5852 0.5810 1.6286 O.3 1 noname -0.3919 3 O3 0.3729 0.8449 -5.7011 O.3 1 noname -0.2098 4 O4 -0.9049 2.1064 -4.3416 O.2 1 noname -0.2579 5 O5 4.0647 -0.9056 -5.1047 O.3 1 noname -0.2139 6 O6 5.0103 -1.1674 -3.0774 O.2 1 noname -0.2494 7 N1 3.4678 1.5613 -3.1431 N.3 1 noname -0.1250 8 C1 1.9878 1.3494 -1.1994 C.3 1 noname 0.0295 9 C2 0.8439 1.7256 -2.2053 C.3 1 noname 0.0047 10 C3 3.3244 0.9174 -1.8743 C.3 1 noname 0.1186 11 C4 -0.3404 0.8529 -1.7653 C.3 1 noname -0.0268 12 C5 1.4184 0.3147 -0.3671 C.2 1 noname -0.0555 13 C6 1.1808 1.5995 -3.6308 C.2 1 noname 0.0656 14 C7 0.1518 0.0616 -0.6640 C.2 1 noname -0.0676 15 C8 2.4662 1.5500 -4.0315 C.2 1 noname -0.0719 16 C9 4.6525 1.1163 -3.7648 C.3 1 noname 0.0992 17 C10 2.1422 -0.3621 0.6639 C.3 1 noname 0.0647 18 C11 0.1847 1.5321 -4.5544 C.2 1 noname 0.1029 19 C12 5.7978 1.4440 -2.9206 C.3 1 noname -0.0395 20 C13 4.5845 -0.3988 -3.9665 C.2 1 noname 0.1440 21 C14 -0.7301 0.2267 -6.3474 C.3 1 noname 0.0457 22 H1 2.2112 2.2051 -0.5508 H 1 noname 0.0397 23 H2 0.5625 2.7570 -2.0176 H 1 noname 0.0365 24 H3 3.2683 -0.1560 -2.0556 H 1 noname 0.0786 25 H4 -1.1533 1.4913 -1.4193 H 1 noname 0.0316 26 H5 -0.7693 0.2434 -2.5607 H 1 noname 0.0316 27 H6 -0.4000 -0.6024 -0.1796 H 1 noname 0.0576 28 H7 2.6735 1.5047 -4.9985 H 1 noname 0.0757 29 H8 4.7617 1.6071 -4.7319 H 1 noname 0.0577 30 H9 1.4925 -1.0943 1.1433 H 1 noname 0.0611 31 H10 3.0036 -0.8698 0.2298 H 1 noname 0.0611 32 H11 4.3161 0.8326 -0.1672 H 1 noname 0.2122 33 H12 6.7136 1.1000 -3.4012 H 1 noname 0.0252 34 H13 5.6885 0.9532 -1.9535 H 1 noname 0.0252 35 H14 5.8462 2.5234 -2.7769 H 1 noname 0.0252 36 H15 3.0812 0.1172 2.3351 H 1 noname 0.2104 37 H16 3.6169 -1.7772 -5.0933 H 1 noname 0.2213 38 H17 -0.3861 -0.2772 -7.2507 H 1 noname 0.0536 39 H18 -1.4673 0.9845 -6.6125 H 1 noname 0.0536 40 H19 -1.1834 -0.5018 -5.6752 H 1 noname 0.0536 @BOND 1 10 1 1 2 1 32 1 3 2 17 1 4 2 36 1 5 3 18 1 6 3 21 1 7 4 18 2 8 5 20 1 9 5 37 1 10 6 20 2 11 7 10 1 12 7 15 1 13 7 16 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 22 1 18 9 11 1 19 9 13 1 20 9 23 1 21 10 24 1 22 11 14 1 23 11 25 1 24 11 26 1 25 12 14 2 26 12 17 1 27 13 15 2 28 13 18 1 29 14 27 1 30 15 28 1 31 16 19 1 32 16 20 1 33 16 29 1 34 17 30 1 35 17 31 1 36 19 33 1 37 19 34 1 38 19 35 1 39 21 38 1 40 21 39 1 41 21 40 1 @SUBSTRUCTURE 1 noname 1