@MOLECULE 121225688 58 59 1 SMALL USER_CHARGES @ATOM 1 S1 -0.7350 0.0230 3.2104 S.3 1 noname -0.1312 2 O1 0.2999 -0.4966 0.8065 O.3 1 noname -0.3569 3 O2 -0.2426 1.1406 -1.9671 O.3 1 noname -0.3874 4 O3 -2.6088 1.5740 -1.1739 O.3 1 noname -0.3874 5 O4 -2.7382 -0.9487 1.2743 O.3 1 noname -0.3866 6 O5 3.6736 -0.0923 -1.8913 O.3 1 noname -0.3915 7 O6 1.5231 -3.7974 -1.8585 O.2 1 noname -0.2903 8 N1 3.2002 -5.6130 -0.4864 N.3 1 noname -0.2951 9 N2 2.3759 -1.9786 -0.4959 N.3 1 noname -0.0688 10 C1 5.3323 -5.0333 0.4168 C.3 1 noname -0.0268 11 C2 3.1607 -4.2152 -0.0572 C.3 1 noname 0.0839 12 C3 4.6377 -3.8160 -0.2138 C.3 1 noname -0.0250 13 C4 0.1417 -0.9090 -0.5766 C.3 1 noname 0.1059 14 C5 1.5483 -1.0483 -1.2480 C.3 1 noname 0.0687 15 C6 4.4006 -6.2113 0.1155 C.3 1 noname 0.0016 16 C7 -0.8299 -0.0641 -1.4640 C.3 1 noname 0.1104 17 C8 -2.1566 0.2912 -0.7366 C.3 1 noname 0.1118 18 C9 2.2497 -3.3763 -0.9327 C.2 1 noname 0.0483 19 C10 -2.1075 0.2529 0.8240 C.3 1 noname 0.1181 20 C11 5.4319 -4.8360 1.9307 C.3 1 noname -0.0520 21 C12 2.4398 0.2071 -1.2554 C.3 1 noname 0.0697 22 C13 -0.6748 0.3782 1.4067 C.3 1 noname 0.1318 23 C14 2.0110 -6.3074 0.0048 C.3 1 noname -0.0125 24 C15 6.1234 -6.0479 2.5585 C.3 1 noname -0.0651 25 C16 2.7031 0.6540 0.1840 C.3 1 noname -0.0373 26 C17 0.9092 0.3502 3.9327 C.3 1 noname -0.0157 27 H1 6.3429 -5.1863 0.0380 H 1 noname 0.0316 28 H2 2.7935 -4.1289 0.9774 H 1 noname 0.0564 29 H3 4.8404 -2.9300 0.3879 H 1 noname 0.0291 30 H4 4.8985 -3.7357 -1.2691 H 1 noname 0.0291 31 H5 -0.3020 -1.9133 -0.4923 H 1 noname 0.0649 32 H6 1.4126 -1.3468 -2.2980 H 1 noname 0.0524 33 H7 4.1306 -6.7084 1.0472 H 1 noname 0.0433 34 H8 4.8124 -6.9456 -0.5768 H 1 noname 0.0433 35 H9 -1.0578 -0.6645 -2.3556 H 1 noname 0.0656 36 H10 -2.9059 -0.4283 -1.0747 H 1 noname 0.0657 37 H11 -2.7011 1.0852 1.2150 H 1 noname 0.0665 38 H12 4.4313 -4.7310 2.3501 H 1 noname 0.0267 39 H13 6.0109 -3.9372 2.1427 H 1 noname 0.0267 40 H14 2.9583 -1.7015 0.2286 H 1 noname 0.1315 41 H15 1.9362 1.0072 -1.7979 H 1 noname 0.0614 42 H16 -0.3198 1.4040 1.2745 H 1 noname 0.0750 43 H17 2.0404 -7.3490 -0.3150 H 1 noname 0.0394 44 H18 1.1184 -5.8287 -0.3980 H 1 noname 0.0394 45 H19 1.9876 -6.2621 1.0936 H 1 noname 0.0394 46 H20 6.1944 -5.9074 3.6371 H 1 noname 0.0230 47 H21 5.5445 -6.9468 2.3465 H 1 noname 0.0230 48 H22 7.1241 -6.1529 2.1392 H 1 noname 0.0230 49 H23 1.7560 0.8838 0.6721 H 1 noname 0.0257 50 H24 3.2068 -0.1460 0.7265 H 1 noname 0.0257 51 H25 3.3342 1.5428 0.1787 H 1 noname 0.0257 52 H26 0.0359 1.7063 -1.2169 H 1 noname 0.2106 53 H27 -2.7615 1.5541 -2.1418 H 1 noname 0.2106 54 H28 -2.2639 -1.7239 0.9076 H 1 noname 0.2107 55 H29 4.2410 0.7068 -1.8960 H 1 noname 0.2104 56 H30 0.8840 0.1425 5.0024 H 1 noname 0.0344 57 H31 1.1755 1.3948 3.7716 H 1 noname 0.0344 58 H32 1.6499 -0.2914 3.4554 H 1 noname 0.0344 @BOND 1 22 1 1 2 1 26 1 3 2 13 1 4 2 22 1 5 16 3 1 6 3 52 1 7 17 4 1 8 4 53 1 9 19 5 1 10 5 54 1 11 21 6 1 12 6 55 1 13 7 18 2 14 8 11 1 15 8 15 1 16 8 23 1 17 14 9 1 18 9 18 1 19 9 40 1 20 10 12 1 21 10 15 1 22 10 20 1 23 10 27 1 24 11 12 1 25 11 18 1 26 11 28 1 27 12 29 1 28 12 30 1 29 13 14 1 30 13 16 1 31 13 31 1 32 14 21 1 33 14 32 1 34 15 33 1 35 15 34 1 36 16 17 1 37 16 35 1 38 17 19 1 39 17 36 1 40 19 22 1 41 19 37 1 42 20 24 1 43 20 38 1 44 20 39 1 45 21 25 1 46 21 41 1 47 22 42 1 48 23 43 1 49 23 44 1 50 23 45 1 51 24 46 1 52 24 47 1 53 24 48 1 54 25 49 1 55 25 50 1 56 25 51 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1