@MOLECULE 56842185 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 3.1407 -5.6794 4.3191 S 1 noname 0.0481 2 S2 1.3490 0.6057 6.7803 S.3 1 noname -0.1652 3 O1 3.1270 -7.0714 5.1214 O.2 1 noname -0.1903 4 O2 3.5242 -5.8935 2.7802 O.2 1 noname -0.1903 5 O3 5.6356 -0.9829 4.7272 O.3 1 noname -0.2175 6 O4 6.6457 -2.7516 5.6506 O.2 1 noname -0.2541 7 O5 -0.3159 -2.3129 4.3679 O.3 1 noname -0.2125 8 O6 0.6995 -2.7282 6.3142 O.2 1 noname -0.2477 9 O7 2.5780 -1.7261 1.1963 O.2 1 noname -0.2899 10 N1 2.0674 -2.8293 3.0123 N.3 1 noname -0.0629 11 N2 2.5873 0.7973 2.2468 N.3 1 noname -0.3203 12 C1 3.3457 -3.2011 5.1335 C.3 1 noname 0.0219 13 C2 4.2551 -4.4636 5.1097 C.3 1 noname 0.0868 14 C3 4.6977 -3.1981 4.3593 C.3 1 noname 0.0710 15 C4 1.9610 -3.3060 4.3689 C.3 1 noname 0.1325 16 C5 1.5295 -4.8044 4.3776 C.3 1 noname 0.0860 17 C6 5.7205 -2.3121 4.9380 C.2 1 noname 0.1374 18 C7 0.7798 -2.7442 5.0682 C.2 1 noname 0.1465 19 C8 2.5113 -1.6522 2.4557 C.2 1 noname 0.0504 20 C9 3.0153 -0.3603 3.0419 C.3 1 noname 0.0797 21 C10 2.7539 -0.0829 4.5449 C.3 1 noname -0.0203 22 C11 1.3536 0.3595 4.9973 C.3 1 noname -0.0050 23 C12 -0.2913 1.1239 7.3102 C.3 1 noname -0.0184 24 H1 3.3424 -2.7281 6.1186 H 1 noname 0.0352 25 H2 4.6724 -4.6835 6.0920 H 1 noname 0.0512 26 H3 4.6656 -3.3066 3.2608 H 1 noname 0.0429 27 H4 1.0263 -5.0321 5.3173 H 1 noname 0.0488 28 H5 0.8772 -5.0379 3.5362 H 1 noname 0.0488 29 H6 1.8713 -3.5012 2.3583 H 1 noname 0.1322 30 H7 6.2484 -0.3515 5.1599 H 1 noname 0.2213 31 H8 -1.0958 -1.9695 4.8551 H 1 noname 0.2213 32 H9 4.1022 -0.3798 2.8580 H 1 noname 0.0560 33 H10 3.4962 0.6224 4.9187 H 1 noname 0.0296 34 H11 3.0016 -0.9922 5.0925 H 1 noname 0.0296 35 H12 2.9462 1.6544 2.6725 H 1 noname 0.1191 36 H13 1.5663 0.8326 2.2187 H 1 noname 0.1191 37 H14 0.6272 -0.4095 4.7347 H 1 noname 0.0380 38 H15 1.0896 1.2933 4.5009 H 1 noname 0.0380 39 H16 -0.2941 1.2730 8.3900 H 1 noname 0.0343 40 H17 -1.0178 0.3549 7.0477 H 1 noname 0.0343 41 H18 -0.5553 2.0577 6.8139 H 1 noname 0.0343 @BOND 1 1 3 2 2 1 4 2 3 1 13 1 4 1 16 1 5 2 22 1 6 2 23 1 7 5 17 1 8 5 30 1 9 6 17 2 10 7 18 1 11 7 31 1 12 8 18 2 13 9 19 2 14 15 10 1 15 10 19 1 16 10 29 1 17 20 11 1 18 11 35 1 19 11 36 1 20 12 13 1 21 12 14 1 22 12 15 1 23 12 24 1 24 13 14 1 25 13 25 1 26 14 17 1 27 14 26 1 28 15 16 1 29 15 18 1 30 16 27 1 31 16 28 1 32 19 20 1 33 20 21 1 34 20 32 1 35 21 22 1 36 21 33 1 37 21 34 1 38 22 37 1 39 22 38 1 40 23 39 1 41 23 40 1 42 23 41 1 @SUBSTRUCTURE 1 noname 1