@MOLECULE 102445145 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 -3.6688 -6.3657 2.9022 S 1 noname 0.0492 2 O1 -3.8274 -5.7280 4.3742 O.2 1 noname -0.1898 3 O2 -4.0472 -7.9263 2.9448 O.2 1 noname -0.1898 4 O3 -0.8419 -7.8463 1.0317 O.2 1 noname -0.2899 5 N1 1.4037 -2.4530 2.3453 N.3 1 noname -0.3021 6 N2 5.1935 -3.7991 6.7636 N.3 1 noname -0.0889 7 N3 -2.2690 -6.4357 -0.0301 N.3 1 noname -0.0740 8 C1 2.1546 -4.6019 3.3564 C.3 1 noname 0.0280 9 C2 1.8275 -3.0865 3.6334 C.3 1 noname 0.0203 10 C3 -0.0341 -4.5936 1.9304 C.3 1 noname -0.0260 11 C4 0.8311 -5.3158 3.0158 C.3 1 noname -0.0407 12 C5 0.2524 -3.0900 1.6363 C.3 1 noname 0.0012 13 C6 3.0184 -2.2771 4.2597 C.3 1 noname 0.0254 14 C7 2.9658 -5.2734 4.4182 C.2 1 noname -0.0326 15 C8 -1.5276 -4.7456 2.3249 C.3 1 noname -0.0214 16 C9 3.7398 -4.4303 5.2418 C.2 1 noname -0.0318 17 C10 3.7851 -3.0690 5.2203 C.2 1 noname -0.0351 18 C11 -1.9197 -6.2415 2.3995 C.3 1 noname 0.1413 19 C12 1.1090 -1.0091 2.5368 C.3 1 noname -0.0130 20 C13 4.6398 -4.8810 6.1940 C.2 1 noname -0.0901 21 C14 3.1409 -6.6709 4.6182 C.2 1 noname -0.0521 22 C15 4.6918 -2.6708 6.1941 C.2 1 noname -0.1297 23 C16 4.8202 -6.2667 6.3718 C.2 1 noname -0.0480 24 C17 4.0569 -7.1634 5.5772 C.2 1 noname -0.0508 25 C18 -1.6905 -6.9104 1.1034 C.2 1 noname 0.0474 26 C19 -4.7637 -5.4606 1.7312 C.3 1 noname 0.0467 27 C20 -1.7601 -6.5424 -1.3429 C.3 1 noname -0.0001 28 C21 -1.6516 -5.0989 -1.8600 C.3 1 noname -0.0522 29 H1 2.7775 -4.6424 2.4629 H 1 noname 0.0368 30 H2 0.9963 -3.0187 4.3507 H 1 noname 0.0476 31 H3 0.1191 -5.1227 0.9826 H 1 noname 0.0316 32 H4 0.2640 -5.4200 3.9473 H 1 noname 0.0276 33 H5 1.0271 -6.3336 2.6662 H 1 noname 0.0276 34 H6 -0.6591 -2.5118 1.8190 H 1 noname 0.0433 35 H7 0.4197 -2.9694 0.5632 H 1 noname 0.0433 36 H8 2.6216 -1.3965 4.7724 H 1 noname 0.0333 37 H9 3.7019 -1.9389 3.4758 H 1 noname 0.0333 38 H10 -2.1537 -4.2314 1.5889 H 1 noname 0.0290 39 H11 -1.6828 -4.2562 3.2970 H 1 noname 0.0290 40 H12 -1.3287 -6.7408 3.1660 H 1 noname 0.0597 41 H13 0.8181 -0.5560 1.5964 H 1 noname 0.0394 42 H14 0.3046 -0.9084 3.2740 H 1 noname 0.0394 43 H15 1.9810 -0.4685 2.8819 H 1 noname 0.0394 44 H16 2.6110 -7.3389 4.0533 H 1 noname 0.0625 45 H17 4.9381 -1.7114 6.4331 H 1 noname 0.0792 46 H18 5.8568 -3.8043 7.4709 H 1 noname 0.1522 47 H19 5.4904 -6.6140 7.0546 H 1 noname 0.0642 48 H20 4.1785 -8.1755 5.6980 H 1 noname 0.0623 49 H21 -5.7820 -5.6208 2.0241 H 1 noname 0.0426 50 H22 -4.7297 -5.8627 0.7369 H 1 noname 0.0426 51 H23 -4.5284 -4.3963 1.7251 H 1 noname 0.0426 52 H24 -3.0652 -5.9072 0.0630 H 1 noname 0.1310 53 H25 -2.4647 -7.0981 -1.9617 H 1 noname 0.0430 54 H26 -0.8036 -7.0652 -1.3442 H 1 noname 0.0430 55 H27 -1.2617 -5.1059 -2.8778 H 1 noname 0.0243 56 H28 -2.6380 -4.6351 -1.8519 H 1 noname 0.0243 57 H29 -0.9783 -4.5322 -1.2168 H 1 noname 0.0243 @BOND 1 1 2 2 2 1 3 2 3 1 18 1 4 1 26 1 5 4 25 2 6 5 9 1 7 5 12 1 8 5 19 1 9 6 20 1 10 6 22 1 11 6 46 1 12 7 25 1 13 7 27 1 14 7 52 1 15 8 9 1 16 8 11 1 17 8 14 1 18 8 29 1 19 9 13 1 20 9 30 1 21 10 11 1 22 10 12 1 23 10 15 1 24 10 31 1 25 11 32 1 26 11 33 1 27 12 34 1 28 12 35 1 29 13 17 1 30 13 36 1 31 13 37 1 32 14 16 2 33 14 21 1 34 15 18 1 35 15 38 1 36 15 39 1 37 16 17 1 38 16 20 1 39 17 22 2 40 18 25 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 23 2 46 21 24 2 47 21 44 1 48 22 45 1 49 23 24 1 50 23 47 1 51 24 48 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 28 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 @SUBSTRUCTURE 1 noname 1