@MOLECULE 119026006 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 -7.2473 -2.4570 1.4585 S 1 noname -0.1172 2 O1 -7.5797 -4.0208 1.5874 O.2 1 noname -0.1977 3 O2 -8.3719 -1.7534 0.5551 O.2 1 noname -0.1977 4 O3 -2.0280 -1.6548 -1.3328 O.3 1 noname -0.2666 5 O4 -2.0292 1.2590 4.4264 O.2 1 noname -0.2520 6 N1 -7.2332 -1.6832 3.0422 N.3 1 noname 0.0078 7 N2 -1.1082 -0.5297 0.9589 N.3 1 noname 0.0818 8 N3 0.7551 1.4434 3.1162 N.3 1 noname 0.0091 9 N4 1.6559 1.2710 2.1855 N.2 1 noname -0.2894 10 N5 -2.6684 0.0728 2.6151 N.2 1 noname -0.1553 11 C1 -8.5790 -1.5256 3.5754 C.3 1 noname 0.0166 12 C2 -6.5694 -2.4730 4.0838 C.3 1 noname 0.0166 13 C3 -8.3091 -1.0609 5.0030 C.3 1 noname -0.0378 14 C4 -7.0327 -1.8148 5.3882 C.3 1 noname -0.0378 15 C5 -5.6809 -2.2273 0.6626 C.2 1 noname 0.0139 16 C6 -4.6710 -1.4857 1.2936 C.2 1 noname 0.0451 17 C7 -3.3905 -1.3005 0.7145 C.2 1 noname 0.0232 18 C8 -5.4460 -2.7915 -0.5986 C.2 1 noname 0.0283 19 C9 -2.3846 -0.5716 1.4280 C.2 1 noname 0.0287 20 C10 -0.1733 0.2603 1.5399 C.2 1 noname 0.0595 21 C11 -3.1878 -1.8174 -0.6029 C.2 1 noname 0.0499 22 C12 -4.2028 -2.5872 -1.2166 C.2 1 noname 0.0018 23 C13 1.1375 0.5397 1.1851 C.2 1 noname 0.0449 24 C14 -0.4268 0.8825 2.7598 C.2 1 noname -0.0286 25 C15 1.8022 0.1281 -0.0599 C.3 1 noname 0.0521 26 C16 -1.7275 0.7798 3.3068 C.2 1 noname 0.1190 27 C17 2.9794 -0.8293 0.2007 C.3 1 noname -0.0505 28 C18 1.0409 2.0993 4.3532 C.3 1 noname -0.0274 29 C19 3.6252 -1.2178 -1.1308 C.3 1 noname -0.0650 30 C20 -1.9231 -0.3719 -1.9854 C.3 1 noname 0.0506 31 C21 -0.6065 -0.3007 -2.7616 C.3 1 noname -0.0410 32 H1 -9.0965 -0.7374 3.0285 H 1 noname 0.0445 33 H2 -9.0984 -2.4836 3.5522 H 1 noname 0.0445 34 H3 -6.9313 -3.5005 4.0468 H 1 noname 0.0445 35 H4 -5.4884 -2.5294 3.9558 H 1 noname 0.0445 36 H5 -7.2732 -2.5867 6.1192 H 1 noname 0.0280 37 H6 -6.3075 -1.1060 5.7879 H 1 noname 0.0280 38 H7 -9.1275 -1.3782 5.6492 H 1 noname 0.0280 39 H8 -8.1154 0.0117 5.0076 H 1 noname 0.0280 40 H9 -4.8761 -1.0668 2.1988 H 1 noname 0.0647 41 H10 -6.1791 -3.3358 -1.0712 H 1 noname 0.0640 42 H11 -4.0487 -3.0080 -2.1251 H 1 noname 0.0650 43 H12 -0.8512 -1.0096 0.1564 H 1 noname 0.0653 44 H13 1.0783 -0.3562 -0.7153 H 1 noname 0.0332 45 H14 2.2443 0.9928 -0.5549 H 1 noname 0.0332 46 H15 2.6147 -1.7253 0.7028 H 1 noname 0.0267 47 H16 3.7175 -0.3341 0.8317 H 1 noname 0.0267 48 H17 1.3752 3.1178 4.1556 H 1 noname 0.0453 49 H18 0.1407 2.1251 4.9672 H 1 noname 0.0453 50 H19 1.8248 1.5554 4.8802 H 1 noname 0.0453 51 H20 4.4587 -1.8956 -0.9463 H 1 noname 0.0230 52 H21 2.8871 -1.7129 -1.7618 H 1 noname 0.0230 53 H22 3.9899 -0.3217 -1.6329 H 1 noname 0.0230 54 H23 -2.7583 -0.2454 -2.6744 H 1 noname 0.0568 55 H24 -1.9467 0.4197 -1.2366 H 1 noname 0.0568 56 H25 -0.5273 0.6683 -3.2545 H 1 noname 0.0254 57 H26 -0.5829 -1.0923 -3.5105 H 1 noname 0.0254 58 H27 0.2287 -0.4272 -2.0727 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 15 1 5 4 21 1 6 4 30 1 7 5 26 2 8 6 11 1 9 6 12 1 10 7 19 1 11 7 20 1 12 7 43 1 13 8 9 1 14 8 24 1 15 8 28 1 16 9 23 2 17 10 19 2 18 10 26 1 19 11 13 1 20 11 32 1 21 11 33 1 22 12 14 1 23 12 34 1 24 12 35 1 25 13 14 1 26 13 38 1 27 13 39 1 28 14 36 1 29 14 37 1 30 15 16 2 31 15 18 1 32 16 17 1 33 16 40 1 34 17 19 1 35 17 21 2 36 18 22 2 37 18 41 1 38 20 23 1 39 20 24 2 40 21 22 1 41 22 42 1 42 23 25 1 43 24 26 1 44 25 27 1 45 25 44 1 46 25 45 1 47 27 29 1 48 27 46 1 49 27 47 1 50 28 48 1 51 28 49 1 52 28 50 1 53 29 51 1 54 29 52 1 55 29 53 1 56 30 31 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1