@MOLECULE 85923799 32 31 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6775 0.0350 -0.9149 S.3 1 noname -0.0252 2 O1 3.1614 1.7305 1.9041 O.3 1 noname -0.3962 3 O2 -1.3022 -2.2981 0.1500 O.2 1 noname -0.2807 4 N1 0.5681 -1.3834 -0.6856 N.3 1 noname -0.0553 5 C1 1.3146 -0.1882 -0.7342 C.3 1 noname 0.0087 6 C2 1.2056 -2.6222 -0.9026 C.3 1 noname 0.0063 7 C3 1.8523 0.1343 0.6614 C.3 1 noname -0.0165 8 C4 1.1686 -2.9605 -2.3943 C.3 1 noname -0.0427 9 C5 2.6624 1.4312 0.6088 C.3 1 noname 0.0444 10 C6 -0.7473 -1.3419 -0.4333 C.2 1 noname 0.0474 11 C7 1.8604 -4.3047 -2.6297 C.3 1 noname -0.0641 12 C8 -3.0544 0.2566 0.2230 C.3 1 noname -0.0007 13 C9 -3.8771 1.4743 -0.2028 C.3 1 noname -0.0557 14 H1 0.6750 0.6262 -1.0743 H 1 noname 0.0436 15 H2 2.1484 -0.3085 -1.4259 H 1 noname 0.0436 16 H3 0.6888 -3.4001 -0.3407 H 1 noname 0.0435 17 H4 2.2417 -2.5608 -0.5696 H 1 noname 0.0435 18 H5 1.0185 0.2546 1.3532 H 1 noname 0.0303 19 H6 2.4920 -0.6801 1.0015 H 1 noname 0.0303 20 H7 0.1325 -3.0218 -2.7273 H 1 noname 0.0277 21 H8 1.6854 -2.1825 -2.9562 H 1 noname 0.0277 22 H9 2.0227 2.2456 0.2687 H 1 noname 0.0563 23 H10 3.4962 1.3109 -0.0830 H 1 noname 0.0563 24 H11 1.8340 -4.5457 -3.6924 H 1 noname 0.0231 25 H12 1.3435 -5.0826 -2.0677 H 1 noname 0.0231 26 H13 2.8964 -4.2433 -2.2966 H 1 noname 0.0231 27 H14 -3.6856 -0.6319 0.2070 H 1 noname 0.0382 28 H15 -2.6710 0.4118 1.2315 H 1 noname 0.0382 29 H16 3.6803 2.5612 1.8703 H 1 noname 0.2100 30 H17 -4.7109 1.6085 0.4862 H 1 noname 0.0239 31 H18 -4.2605 1.3191 -1.2113 H 1 noname 0.0239 32 H19 -3.2459 2.3628 -0.1868 H 1 noname 0.0239 @BOND 1 1 10 1 2 1 12 1 3 2 9 1 4 2 29 1 5 3 10 2 6 4 5 1 7 4 6 1 8 4 10 1 9 5 7 1 10 5 14 1 11 5 15 1 12 6 8 1 13 6 16 1 14 6 17 1 15 7 9 1 16 7 18 1 17 7 19 1 18 8 11 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 13 1 27 12 27 1 28 12 28 1 29 13 30 1 30 13 31 1 31 13 32 1 @SUBSTRUCTURE 1 noname 1