@MOLECULE 76963768 30 32 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9648 -2.7064 1.7565 S.3 1 noname -0.2510 2 O1 -8.1905 -1.1227 -0.0302 O.2 1 noname -0.2830 3 N1 -4.8766 -1.6883 -0.8236 N.2 1 noname -0.2607 4 N2 -6.1402 -1.7035 -1.1034 N.3 1 noname 0.0636 5 N3 0.1534 0.0131 -0.1212 N.3 1 noname -0.0282 6 N4 0.9758 1.8426 -1.0725 N.2 1 noname -0.2392 7 C1 -5.1590 -3.1433 1.0371 C.3 1 noname 0.0094 8 C2 -6.6154 -2.6251 1.1757 C.3 1 noname 0.0311 9 C3 -4.3145 -2.2436 0.2064 C.2 1 noname 0.0484 10 C4 -5.1724 -4.5434 0.4202 C.3 1 noname -0.0563 11 C5 -2.9734 -1.9993 0.5035 C.2 1 noname 0.0397 12 C6 -7.1010 -1.7353 -0.0161 C.2 1 noname 0.0900 13 C7 -2.1026 -1.0765 -0.1138 C.2 1 noname 0.0261 14 C8 -0.7640 -0.9287 0.3789 C.2 1 noname 0.0188 15 C9 -0.4876 -1.7966 1.4652 C.2 1 noname 0.0015 16 C10 1.4969 0.0191 0.0172 C.2 1 noname -0.0618 17 C11 -0.1386 1.1478 -0.8045 C.2 1 noname -0.0396 18 C12 2.0122 1.1671 -0.5740 C.2 1 noname 0.0112 19 H1 -4.6934 -3.3118 2.0081 H 1 noname 0.0371 20 H2 -7.2921 -3.4710 1.2969 H 1 noname 0.0368 21 H3 -6.7278 -2.0185 2.0744 H 1 noname 0.0368 22 H4 -4.1496 -4.9073 0.3228 H 1 noname 0.0237 23 H5 -5.7385 -5.2180 1.0624 H 1 noname 0.0237 24 H6 -5.6387 -4.5022 -0.5642 H 1 noname 0.0237 25 H7 -2.4230 -0.5184 -0.9051 H 1 noname 0.0658 26 H8 -6.4404 -1.6937 -2.0257 H 1 noname 0.1590 27 H9 0.3918 -1.8773 1.9758 H 1 noname 0.0759 28 H10 2.0463 -0.7039 0.4818 H 1 noname 0.0812 29 H11 -1.0789 1.4337 -1.0775 H 1 noname 0.1018 30 H12 2.9940 1.4402 -0.6180 H 1 noname 0.0853 @BOND 1 1 11 1 2 1 15 1 3 2 12 2 4 3 4 1 5 3 9 2 6 4 12 1 7 4 26 1 8 5 14 1 9 5 16 1 10 5 17 1 11 6 17 2 12 6 18 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 19 1 17 8 12 1 18 8 20 1 19 8 21 1 20 9 11 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 13 2 25 13 14 1 26 13 25 1 27 14 15 2 28 15 27 1 29 16 18 2 30 16 28 1 31 17 29 1 32 18 30 1 @SUBSTRUCTURE 1 noname 1