@MOLECULE 76959773 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.3376 -0.3278 1.4947 S.3 1 noname -0.1348 2 O1 -1.9304 0.8763 0.2877 O.2 1 noname -0.2823 3 O2 -2.2721 -1.6450 -0.5700 O.3 1 noname -0.2140 4 O3 2.4197 2.9965 -0.0753 O.2 1 noname -0.2885 5 O4 -2.3835 -2.6562 1.4210 O.2 1 noname -0.2527 6 O5 6.4471 7.8454 0.9982 O.3 1 noname -0.2861 7 N1 0.0115 -0.5436 0.3936 N.3 1 noname 0.0612 8 N2 0.7184 2.2922 1.0862 N.3 1 noname -0.0635 9 N3 0.9223 4.9746 2.3169 N.3 1 noname -0.3166 10 C1 1.2538 0.0481 0.0838 C.3 1 noname 0.0924 11 C2 0.4508 1.3806 0.0180 C.3 1 noname 0.1141 12 C3 -0.7178 0.5747 0.2366 C.2 1 noname 0.0863 13 C4 -0.3166 -1.7744 0.8213 C.2 1 noname 0.0343 14 C5 2.0115 -2.1181 1.6640 C.3 1 noname 0.0219 15 C6 0.6413 -2.5955 1.3614 C.2 1 noname 0.0007 16 C7 1.7581 3.1550 0.9719 C.2 1 noname 0.0519 17 C8 -1.6707 -2.0263 0.6117 C.2 1 noname 0.1020 18 C9 0.4535 -3.9395 1.6777 C.2 1 noname -0.0476 19 C10 2.1271 4.1852 1.9862 C.3 1 noname 0.1045 20 C11 3.2784 5.1274 1.6713 C.2 1 noname -0.0560 21 C12 -0.1409 -4.9424 1.0010 C.2 1 noname -0.0744 22 C13 3.6586 6.0814 2.6481 C.2 1 noname -0.0409 23 C14 4.0490 5.1574 0.4700 C.2 1 noname -0.0409 24 C15 -0.7237 -4.9291 -0.3515 C.3 1 noname -0.0467 25 C16 4.7124 6.9956 2.4317 C.2 1 noname -0.0293 26 C17 5.1021 6.0472 0.2435 C.2 1 noname -0.0293 27 C18 5.4360 6.9784 1.2274 C.2 1 noname -0.0013 28 H1 1.6906 -0.2578 -0.8766 H 1 noname 0.0615 29 H2 0.4151 1.8362 -0.9746 H 1 noname 0.0592 30 H3 0.1739 2.2724 1.8905 H 1 noname 0.1319 31 H4 2.2691 -2.3068 2.7101 H 1 noname 0.0431 32 H5 2.7428 -2.6419 1.0387 H 1 noname 0.0431 33 H6 0.8775 -4.2156 2.5333 H 1 noname 0.0622 34 H7 2.3929 3.6365 2.8963 H 1 noname 0.0611 35 H8 -0.1704 -5.8110 1.5109 H 1 noname 0.0573 36 H9 0.2133 4.3222 2.6591 H 1 noname 0.1194 37 H10 0.5572 5.3661 1.4474 H 1 noname 0.1194 38 H11 -3.1900 -1.8894 -0.8130 H 1 noname 0.2217 39 H12 3.1592 6.1217 3.5361 H 1 noname 0.0627 40 H13 3.9024 4.5513 -0.3110 H 1 noname 0.0627 41 H14 -1.4261 -5.7811 -0.4705 H 1 noname 0.0273 42 H15 -1.2597 -4.0337 -0.6074 H 1 noname 0.0273 43 H16 0.0936 -4.9758 -1.0711 H 1 noname 0.0273 44 H17 4.9540 7.6774 3.1503 H 1 noname 0.0650 45 H18 5.6140 6.0089 -0.6431 H 1 noname 0.0650 46 H19 6.5573 8.4317 1.7757 H 1 noname 0.2181 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 17 1 5 3 38 1 6 4 16 2 7 5 17 2 8 6 27 1 9 6 46 1 10 7 10 1 11 7 12 1 12 7 13 1 13 11 8 1 14 8 16 1 15 8 30 1 16 19 9 1 17 9 36 1 18 9 37 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 13 15 2 24 13 17 1 25 14 15 1 26 14 31 1 27 14 32 1 28 15 18 1 29 16 19 1 30 18 21 2 31 18 33 1 32 19 20 1 33 19 34 1 34 20 22 2 35 20 23 1 36 21 24 1 37 21 35 1 38 22 25 1 39 22 39 1 40 23 26 2 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 27 2 46 25 44 1 47 26 27 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1