@MOLECULE 76958229 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.3324 -0.3105 1.4597 S.3 1 noname -0.1348 2 O1 -1.9535 0.8931 0.4222 O.2 1 noname -0.2823 3 O2 -2.2906 -1.7253 -0.4655 O.3 1 noname -0.2140 4 O3 2.4182 2.9648 -0.1180 O.2 1 noname -0.2885 5 O4 -2.3681 -2.6532 1.5984 O.2 1 noname -0.2527 6 O5 6.4355 7.8328 0.9417 O.3 1 noname -0.1260 7 O6 8.2874 9.1898 1.4360 O.3 1 noname -0.1670 8 O7 7.2623 7.9528 3.0586 O.2 1 noname -0.2056 9 N1 -0.0380 -0.5305 0.4601 N.3 1 noname 0.0612 10 N2 0.7024 2.3160 1.0738 N.3 1 noname -0.0635 11 N3 0.9246 4.9429 2.2992 N.3 1 noname -0.3166 12 C1 1.1963 0.0598 0.0913 C.3 1 noname 0.0924 13 C2 0.4033 1.3945 0.0289 C.3 1 noname 0.1141 14 C3 -0.7516 0.5967 0.3294 C.2 1 noname 0.0863 15 C4 -0.3438 -1.7914 0.8155 C.2 1 noname 0.0343 16 C5 2.0119 -2.1050 1.6224 C.3 1 noname 0.0219 17 C6 0.6282 -2.5939 1.3310 C.2 1 noname 0.0007 18 C7 1.7554 3.1467 0.9263 C.2 1 noname 0.0519 19 C8 -1.6849 -2.1139 0.6834 C.2 1 noname 0.1020 20 C9 2.1290 4.1674 1.9371 C.3 1 noname 0.1045 21 C10 0.4169 -3.9184 1.6637 C.2 1 noname -0.0476 22 C11 3.2439 5.1326 1.6026 C.2 1 noname -0.0418 23 C12 -0.1534 -4.9492 0.9942 C.2 1 noname -0.0744 24 C13 3.5925 6.0738 2.5986 C.2 1 noname -0.0360 25 C14 3.9865 5.1890 0.3860 C.2 1 noname -0.0360 26 C15 -0.6929 -5.0502 -0.3362 C.3 1 noname -0.0467 27 C16 4.6061 7.0284 2.3758 C.2 1 noname -0.0107 28 C17 5.0209 6.1058 0.1790 C.2 1 noname -0.0107 29 C18 5.3590 7.0191 1.1834 C.2 1 noname 0.0090 30 C19 7.3153 8.3269 1.8636 C.2 1 noname 0.1539 31 C20 9.2737 9.7798 2.2962 C.3 1 noname 0.0560 32 C21 10.2833 10.6532 1.5454 C.3 1 noname -0.0408 33 H1 1.5881 -0.2882 -0.8781 H 1 noname 0.0615 34 H2 0.3367 1.8237 -0.9751 H 1 noname 0.0592 35 H3 0.1758 2.3151 1.8927 H 1 noname 0.1319 36 H4 2.2946 -2.3266 2.6577 H 1 noname 0.0431 37 H5 2.7298 -2.6166 0.9734 H 1 noname 0.0431 38 H6 2.4208 3.6220 2.8418 H 1 noname 0.0611 39 H7 0.7865 -4.1840 2.5511 H 1 noname 0.0622 40 H8 -0.1319 -5.8322 1.4601 H 1 noname 0.0573 41 H9 0.2170 4.3079 2.6816 H 1 noname 0.1194 42 H10 0.5405 5.3606 1.4500 H 1 noname 0.1194 43 H11 -3.2311 -1.9159 -0.6543 H 1 noname 0.2217 44 H12 3.1101 6.0709 3.5038 H 1 noname 0.0627 45 H13 3.8470 4.5825 -0.4086 H 1 noname 0.0627 46 H14 -1.3560 -5.9134 -0.4149 H 1 noname 0.0273 47 H15 -1.2152 -4.1821 -0.6813 H 1 noname 0.0273 48 H16 0.1495 -5.1401 -1.0221 H 1 noname 0.0273 49 H17 4.7859 7.7259 3.0966 H 1 noname 0.0650 50 H18 5.5317 6.0799 -0.7066 H 1 noname 0.0650 51 H19 8.7778 10.3750 3.0629 H 1 noname 0.0570 52 H20 9.7951 8.9776 2.8184 H 1 noname 0.0570 53 H21 11.0009 11.0689 2.2528 H 1 noname 0.0254 54 H22 9.7580 11.4645 1.0416 H 1 noname 0.0254 55 H23 10.8096 10.0477 0.8075 H 1 noname 0.0254 @BOND 1 1 12 1 2 1 16 1 3 2 14 2 4 3 19 1 5 3 43 1 6 4 18 2 7 5 19 2 8 6 29 1 9 6 30 1 10 7 30 1 11 7 31 1 12 8 30 2 13 9 12 1 14 9 14 1 15 9 15 1 16 13 10 1 17 10 18 1 18 10 35 1 19 20 11 1 20 11 41 1 21 11 42 1 22 12 13 1 23 12 33 1 24 13 14 1 25 13 34 1 26 15 17 2 27 15 19 1 28 16 17 1 29 16 36 1 30 16 37 1 31 17 21 1 32 18 20 1 33 20 22 1 34 20 38 1 35 21 23 2 36 21 39 1 37 22 24 2 38 22 25 1 39 23 26 1 40 23 40 1 41 24 27 1 42 24 44 1 43 25 28 2 44 25 45 1 45 26 46 1 46 26 47 1 47 26 48 1 48 27 29 2 49 27 49 1 50 28 29 1 51 28 50 1 52 31 32 1 53 31 51 1 54 31 52 1 55 32 53 1 56 32 54 1 57 32 55 1 @SUBSTRUCTURE 1 noname 1