@MOLECULE 73557525 40 41 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8230 2.8636 -0.7748 S 1 noname -0.0463 2 O1 -1.1493 4.4412 -1.3770 O.3 1 noname -0.1485 3 O2 -2.2110 2.2587 -0.2331 O.2 1 noname -0.1685 4 O3 -0.5096 1.9809 -2.0788 O.2 1 noname -0.1685 5 C1 1.7653 3.1122 0.6015 C.2 1 noname 0.0313 6 C2 0.3815 3.2817 3.0965 C.2 1 noname -0.0280 7 C3 2.6011 3.2278 -0.6422 C.3 1 noname 0.0287 8 C4 -0.2717 3.3930 4.3752 C.2 1 noname -0.0410 9 C5 1.8034 3.3400 3.0652 C.2 1 noname -0.0123 10 C6 -1.7681 3.3498 4.5487 C.3 1 noname 0.0134 11 C7 0.3389 2.9946 0.6074 C.2 1 noname 0.0239 12 C8 2.4695 3.2456 1.8278 C.2 1 noname -0.0252 13 C9 -0.3010 3.1208 1.8672 C.2 1 noname 0.0341 14 C10 0.5378 3.5676 5.5248 C.2 1 noname -0.0593 15 C11 2.5586 3.5023 4.2402 C.2 1 noname -0.0489 16 C12 2.6475 1.9951 -1.5654 C.3 1 noname -0.0586 17 C13 2.2207 4.5188 -1.4022 C.3 1 noname -0.0586 18 C14 -2.3542 4.7764 4.4270 C.3 1 noname -0.0587 19 C15 -2.1986 2.7165 5.8985 C.3 1 noname -0.0587 20 C16 1.9211 3.6074 5.4770 C.2 1 noname -0.0576 21 H1 3.6644 3.3815 -0.3579 H 1 noname 0.0347 22 H2 -2.2356 2.7218 3.7809 H 1 noname 0.0346 23 H3 3.4951 3.3092 1.8435 H 1 noname 0.0632 24 H4 -1.3178 3.1224 1.8720 H 1 noname 0.0646 25 H5 0.1542 3.6666 6.4599 H 1 noname 0.0625 26 H6 3.5804 3.5506 4.2331 H 1 noname 0.0629 27 H7 2.8010 4.6061 -2.3171 H 1 noname 0.0236 28 H8 1.1888 4.4878 -1.7075 H 1 noname 0.0236 29 H9 2.3703 5.3992 -0.7747 H 1 noname 0.0236 30 H10 3.2802 2.2132 -2.4405 H 1 noname 0.0236 31 H11 1.6688 1.7719 -1.9540 H 1 noname 0.0236 32 H12 3.0058 1.1091 -1.0248 H 1 noname 0.0236 33 H13 -3.2799 2.6523 5.9801 H 1 noname 0.0236 34 H14 -3.4403 4.7470 4.5435 H 1 noname 0.0236 35 H15 -2.1208 5.2112 3.4537 H 1 noname 0.0236 36 H16 -1.9343 5.4110 5.2111 H 1 noname 0.0236 37 H17 -1.7500 1.7219 5.9820 H 1 noname 0.0236 38 H18 -1.8794 3.3314 6.7419 H 1 noname 0.0236 39 H19 2.4473 3.7134 6.3463 H 1 noname 0.0622 40 H20 -1.0783 5.0487 -0.6098 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 11 1 5 2 40 1 6 5 7 1 7 5 11 2 8 5 12 1 9 6 8 1 10 6 9 1 11 6 13 2 12 7 16 1 13 7 17 1 14 7 21 1 15 8 10 1 16 8 14 2 17 9 12 2 18 9 15 1 19 10 18 1 20 10 19 1 21 10 22 1 22 11 13 1 23 12 23 1 24 13 24 1 25 14 20 1 26 14 25 1 27 15 20 2 28 15 26 1 29 16 30 1 30 16 31 1 31 16 32 1 32 17 27 1 33 17 28 1 34 17 29 1 35 18 34 1 36 18 35 1 37 18 36 1 38 19 33 1 39 19 37 1 40 19 38 1 41 20 39 1 @SUBSTRUCTURE 1 noname 1