@MOLECULE 71954678 33 34 1 SMALL USER_CHARGES @ATOM 1 S1 1.2389 -2.8205 -0.2677 S 1 noname -0.1212 2 O1 0.4001 -2.4313 1.0258 O.2 1 noname -0.1997 3 O2 2.7917 -2.6892 0.0482 O.2 1 noname -0.1997 4 N1 0.0266 -8.3008 -1.7876 N.2 1 noname -0.1686 5 N2 -0.6664 -8.5233 -2.7667 N.2 1 noname -0.1802 6 N3 0.8223 -1.7551 -1.5682 N.3 1 noname -0.0107 7 N4 -2.2098 -8.9880 -4.9485 N.3 1 noname -0.1402 8 N5 -1.7973 -13.6361 -4.1846 N.3 1 noname -0.1542 9 C1 0.8783 -4.4509 -0.7199 C.2 1 noname 0.0298 10 C2 0.6676 -4.7712 -2.0560 C.2 1 noname 0.0296 11 C3 0.7991 -5.4406 0.2529 C.2 1 noname 0.0296 12 C4 0.2987 -7.0709 -1.4465 C.2 1 noname 0.0373 13 C5 0.3778 -6.0812 -2.4193 C.2 1 noname 0.0180 14 C6 0.5093 -6.7506 -0.1104 C.2 1 noname 0.0180 15 C7 -0.9384 -9.7532 -3.1078 C.2 1 noname -0.0418 16 C8 -1.7280 -10.0066 -4.2233 C.2 1 noname 0.0139 17 C9 -1.5180 -12.3732 -3.8343 C.2 1 noname -0.0261 18 C10 -2.0178 -11.3166 -4.5866 C.2 1 noname -0.0641 19 C11 -0.4386 -10.8098 -2.3555 C.2 1 noname -0.0132 20 C12 -0.7284 -12.1198 -2.7188 C.2 1 noname -0.0854 21 H1 0.7257 -4.0450 -2.7698 H 1 noname 0.0640 22 H2 0.9537 -5.2056 1.2334 H 1 noname 0.0640 23 H3 0.2233 -6.3163 -3.3997 H 1 noname 0.0646 24 H4 0.4513 -7.4769 0.6035 H 1 noname 0.0646 25 H5 -2.5972 -11.5026 -5.4052 H 1 noname 0.0656 26 H6 0.1408 -10.6238 -1.5369 H 1 noname 0.0647 27 H7 -0.3617 -12.8951 -2.1668 H 1 noname 0.0639 28 H8 1.6559 -1.5539 -2.1241 H 1 noname 0.1404 29 H9 0.4479 -0.8835 -1.1879 H 1 noname 0.1404 30 H10 -2.7361 -9.3361 -5.6852 H 1 noname 0.1243 31 H11 -1.4729 -8.4625 -5.2974 H 1 noname 0.1243 32 H12 -2.3545 -13.6357 -4.9786 H 1 noname 0.1242 33 H13 -2.2680 -14.0761 -3.4595 H 1 noname 0.1242 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 9 1 5 4 5 2 6 4 12 1 7 5 15 1 8 6 28 1 9 6 29 1 10 7 16 1 11 7 30 1 12 7 31 1 13 8 17 1 14 8 32 1 15 8 33 1 16 9 10 2 17 9 11 1 18 10 13 1 19 10 21 1 20 11 14 2 21 11 22 1 22 12 13 2 23 12 14 1 24 13 23 1 25 14 24 1 26 15 16 2 27 15 19 1 28 16 18 1 29 17 18 2 30 17 20 1 31 18 25 1 32 19 20 2 33 19 26 1 34 20 27 1 @SUBSTRUCTURE 1 noname 1