@MOLECULE 50078828 33 34 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8329 -1.6602 0.1334 S 1 noname -0.1181 2 O1 0.3541 -2.5180 0.7845 O.2 1 noname -0.1985 3 O2 -2.1944 -2.5184 0.1598 O.2 1 noname -0.1985 4 N1 -1.0761 -0.1742 1.0766 N.3 1 noname 0.0008 5 C1 -0.4346 -1.2570 -1.5355 C.2 1 noname 0.0191 6 C2 -0.9944 -0.4813 2.5386 C.3 1 noname 0.0247 7 C3 0.2496 -0.0344 -1.7984 C.2 1 noname 0.0118 8 C4 -0.8074 -2.1839 -2.5560 C.2 1 noname 0.0118 9 C5 -0.8496 0.8250 3.4023 C.3 1 noname -0.0364 10 C6 -2.0831 -1.5137 3.0240 C.3 1 noname -0.0364 11 C7 0.5782 0.2844 -3.1551 C.2 1 noname -0.0364 12 C8 -0.4814 -1.8703 -3.9139 C.2 1 noname -0.0364 13 C9 -1.7272 0.9756 4.6814 C.3 1 noname -0.0518 14 C10 -3.3776 -0.8656 3.5742 C.3 1 noname -0.0518 15 C11 0.2049 -0.6434 -4.1843 C.2 1 noname -0.0309 16 C12 -3.0695 0.1732 4.7024 C.3 1 noname -0.0532 17 H1 -1.2492 0.7817 0.7999 H 1 noname 0.1445 18 H2 -0.0504 -1.0162 2.6427 H 1 noname 0.0478 19 H3 0.5145 0.6392 -0.9834 H 1 noname 0.0639 20 H4 -1.3280 -3.1080 -2.3046 H 1 noname 0.0639 21 H5 0.1752 0.8052 3.7732 H 1 noname 0.0283 22 H6 -1.1769 1.6330 2.7480 H 1 noname 0.0283 23 H7 -2.3914 -2.0666 2.1367 H 1 noname 0.0283 24 H8 -1.6424 -2.0418 3.8695 H 1 noname 0.0283 25 H9 1.0996 1.2102 -3.3983 H 1 noname 0.0623 26 H10 -0.7495 -2.5497 -4.7230 H 1 noname 0.0623 27 H11 -1.1281 0.5568 5.4901 H 1 noname 0.0267 28 H12 -2.0184 2.0257 4.7063 H 1 noname 0.0267 29 H13 -3.8104 -0.3039 2.7463 H 1 noname 0.0267 30 H14 -3.9442 -1.6710 4.0415 H 1 noname 0.0267 31 H15 0.4539 -0.4055 -5.2185 H 1 noname 0.0622 32 H16 -3.0168 -0.4221 5.6140 H 1 noname 0.0266 33 H17 -3.8430 0.9332 4.5918 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 1 14 11 15 2 15 12 15 1 16 13 16 1 17 14 16 1 18 4 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 16 33 1 @SUBSTRUCTURE 1 noname 1