@MOLECULE 91865104 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1129 5.4466 -2.1659 O.3 1 noname -0.2140 2 O2 3.6426 -0.8090 0.7819 O.2 1 noname -0.2911 3 O3 0.4348 4.0916 -2.8615 O.2 1 noname -0.2496 4 N1 1.9788 0.3116 -0.0497 N.3 1 noname -0.0750 5 N2 -2.7669 3.0493 -2.9521 N.3 1 noname -0.3194 6 N3 2.2012 -3.1941 0.1567 N.3 1 noname -0.3205 7 C1 0.1577 1.7652 -0.8365 C.3 1 noname -0.0382 8 C2 -0.9574 1.7074 -1.9488 C.3 1 noname -0.0271 9 C3 0.8724 0.4511 -0.9118 C.3 1 noname 0.0028 10 C4 -1.6419 3.0802 -2.0107 C.3 1 noname 0.0913 11 C5 2.5131 -2.1325 -0.8030 C.3 1 noname 0.0760 12 C6 2.6862 -0.8524 -0.0192 C.2 1 noname 0.0456 13 C7 -0.7234 4.1938 -2.3884 C.2 1 noname 0.1437 14 C8 1.4564 -2.3488 -1.9189 C.3 1 noname -0.0414 15 H1 -0.2566 1.9415 0.1591 H 1 noname 0.0280 16 H2 0.9671 2.4696 -1.0089 H 1 noname 0.0280 17 H3 -1.7054 0.9184 -1.7263 H 1 noname 0.0288 18 H4 -0.5929 1.4698 -2.9608 H 1 noname 0.0288 19 H5 0.1243 -0.3321 -0.7060 H 1 noname 0.0432 20 H6 1.2624 0.3925 -1.9429 H 1 noname 0.0432 21 H7 -2.0519 3.2595 -1.0021 H 1 noname 0.0571 22 H8 2.2531 1.0797 0.4968 H 1 noname 0.1310 23 H9 3.4698 -2.3255 -1.2969 H 1 noname 0.0556 24 H10 -3.4247 2.3377 -2.6219 H 1 noname 0.1191 25 H11 -3.2358 3.9489 -2.8505 H 1 noname 0.1191 26 H12 1.5683 -1.6204 -2.7421 H 1 noname 0.0251 27 H13 0.4564 -2.2654 -1.4933 H 1 noname 0.0251 28 H14 1.5721 -3.3570 -2.3168 H 1 noname 0.0251 29 H15 1.3403 -2.9603 0.6553 H 1 noname 0.1191 30 H16 2.0772 -4.0779 -0.3413 H 1 noname 0.1191 31 H17 -0.4205 6.1216 -2.2710 H 1 noname 0.2213 @BOND 1 1 13 1 2 1 31 1 3 2 12 2 4 3 13 2 5 4 9 1 6 4 12 1 7 4 22 1 8 10 5 1 9 5 24 1 10 5 25 1 11 11 6 1 12 6 29 1 13 6 30 1 14 7 8 1 15 7 9 1 16 7 15 1 17 7 16 1 18 8 10 1 19 8 17 1 20 8 18 1 21 9 19 1 22 9 20 1 23 10 13 1 24 10 21 1 25 11 12 1 26 11 14 1 27 11 23 1 28 14 26 1 29 14 27 1 30 14 28 1 @SUBSTRUCTURE 1 noname 1