@MOLECULE 86278116 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 2.6002 -0.4696 1.0435 S.3 1 noname -0.1316 2 O1 -1.2391 1.5598 1.4608 O.2 1 noname -0.2864 3 O2 -2.1023 -1.8006 1.5647 O.3 1 noname -0.2134 4 O3 -0.5436 -3.4150 1.3731 O.2 1 noname -0.2489 5 O4 2.3128 4.0672 2.4281 O.2 1 noname -0.2947 6 N1 0.0883 -0.2521 0.3290 N.3 1 noname -0.0432 7 N2 1.7766 2.2988 1.1558 N.3 1 noname -0.0693 8 C1 1.3755 0.3025 -0.0908 C.3 1 noname 0.0887 9 C2 1.6241 -1.9336 1.5677 C.3 1 noname 0.0376 10 C3 0.2582 -1.2103 1.4966 C.3 1 noname 0.1181 11 C4 0.9609 1.7373 0.1522 C.3 1 noname 0.1134 12 C5 -0.2826 1.1049 0.7970 C.2 1 noname 0.0603 13 C6 1.9489 -2.2679 3.0250 C.3 1 noname -0.0486 14 C7 1.7177 -3.0730 0.5508 C.3 1 noname -0.0486 15 C8 -0.8156 -2.1993 1.4749 C.2 1 noname 0.1448 16 C9 1.5896 3.5694 1.5383 C.2 1 noname 0.0430 17 C10 0.5411 4.3723 0.9158 C.3 1 noname 0.0393 18 C11 -0.3871 4.8019 1.9152 C.2 1 noname -0.0827 19 C12 -1.4317 5.5512 1.5744 C.2 1 noname -0.0853 20 C13 -2.3599 5.9808 2.5739 C.3 1 noname -0.0379 21 C14 -3.7538 5.4463 2.2388 C.3 1 noname -0.0619 22 H1 1.5505 0.0588 -1.1387 H 1 noname 0.0611 23 H2 0.0996 -0.6153 2.3960 H 1 noname 0.0595 24 H3 0.7102 2.3622 -0.7050 H 1 noname 0.0592 25 H4 1.3695 -3.1371 3.3362 H 1 noname 0.0245 26 H5 1.6963 -1.4172 3.6579 H 1 noname 0.0245 27 H6 3.0124 -2.4876 3.1190 H 1 noname 0.0245 28 H7 1.1263 -3.9200 0.8987 H 1 noname 0.0245 29 H8 1.3349 -2.7334 -0.4116 H 1 noname 0.0245 30 H9 2.7586 -3.3773 0.4409 H 1 noname 0.0245 31 H10 2.4732 1.7654 1.5694 H 1 noname 0.1319 32 H11 0.0197 3.7733 0.1692 H 1 noname 0.0404 33 H12 0.9872 5.2434 0.4358 H 1 noname 0.0404 34 H13 -0.2521 4.5415 2.8607 H 1 noname 0.0577 35 H14 -1.5668 5.8115 0.6289 H 1 noname 0.0572 36 H15 -2.3855 7.0701 2.6018 H 1 noname 0.0307 37 H16 -2.0488 5.5996 3.5465 H 1 noname 0.0307 38 H17 -4.4613 5.7737 3.0006 H 1 noname 0.0233 39 H18 -4.0650 5.8275 1.2661 H 1 noname 0.0233 40 H19 -3.7283 4.3570 2.2108 H 1 noname 0.0233 41 H20 -2.8090 -2.3252 1.1337 H 1 noname 0.2213 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 41 1 6 4 15 2 7 5 16 2 8 6 8 1 9 6 10 1 10 6 12 1 11 11 7 1 12 7 16 1 13 7 31 1 14 8 11 1 15 8 22 1 16 9 10 1 17 9 13 1 18 9 14 1 19 10 15 1 20 10 23 1 21 11 12 1 22 11 24 1 23 13 25 1 24 13 26 1 25 13 27 1 26 14 28 1 27 14 29 1 28 14 30 1 29 16 17 1 30 17 18 1 31 17 32 1 32 17 33 1 33 18 19 2 34 18 34 1 35 19 20 1 36 19 35 1 37 20 21 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1