@MOLECULE 50412095 55 56 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1848 -1.4086 -0.8005 S 1 noname -0.0324 2 O1 -0.1153 -1.6717 -2.3670 O.2 1 noname -0.1968 3 O2 -0.3445 -2.7941 -0.0369 O.2 1 noname -0.1968 4 C1 1.2697 -0.6287 -0.2817 C.2 1 noname 0.0134 5 C2 -1.5958 -0.3538 -0.4312 C.3 1 noname 0.0505 6 C3 2.3586 -1.4445 0.1521 C.2 1 noname 0.0143 7 C4 1.3204 0.7983 -0.3091 C.2 1 noname 0.0143 8 C5 3.5576 -0.8009 0.5911 C.2 1 noname -0.0288 9 C6 2.5182 1.4445 0.1294 C.2 1 noname -0.0288 10 C7 3.6175 0.6366 0.5863 C.2 1 noname -0.0140 11 C8 4.8301 1.2927 1.0472 C.3 1 noname 0.0282 12 N1 5.6414 1.4237 -0.1419 N.3 1 noname -0.0653 13 C9 6.9052 2.0739 0.1750 C.2 1 noname 0.0418 14 O3 7.2442 2.4648 1.3129 O.2 1 noname -0.2850 15 C10 7.7260 2.2036 -1.0418 C.2 1 noname 0.0436 16 N2 8.9648 2.8072 -0.8947 N.2 1 noname -0.2575 17 C11 7.3131 1.7451 -2.3418 C.2 1 noname -0.0226 18 C12 9.8647 3.0142 -1.9137 C.2 1 noname 0.0696 19 C13 8.2175 1.9425 -3.4177 C.2 1 noname 0.0303 20 N3 11.0480 3.6058 -1.7006 N.3 1 noname -0.0927 21 C14 9.4727 2.5670 -3.2061 C.2 1 noname 0.0059 22 N4 7.8810 1.5336 -4.6486 N.3 1 noname -0.1404 23 C15 10.8396 4.9044 -1.1923 C.3 1 noname 0.0382 24 C16 10.2750 2.7329 -4.2051 C.1 1 noname 0.0747 25 C17 10.0340 5.7242 -2.2022 C.3 1 noname -0.0290 26 C18 12.1907 5.5798 -0.9490 C.3 1 noname 0.0592 27 N5 10.9879 2.8804 -5.0927 N.1 1 noname -0.1793 28 C19 9.8078 7.1332 -1.6507 C.3 1 noname -0.0612 29 C20 10.8058 5.8103 -3.5205 C.3 1 noname -0.0612 30 O4 12.9383 4.8189 -0.0117 O.3 1 noname -0.3946 31 H1 -1.7117 -0.2671 0.6492 H 1 noname 0.0430 32 H2 -1.4321 0.6351 -0.8595 H 1 noname 0.0430 33 H3 -2.4979 -0.7905 -0.8595 H 1 noname 0.0430 34 H4 2.2766 -2.5314 0.1482 H 1 noname 0.0638 35 H5 0.4662 1.3797 -0.6561 H 1 noname 0.0638 36 H6 4.4094 -1.3944 0.9231 H 1 noname 0.0626 37 H7 2.5919 2.5319 0.1156 H 1 noname 0.0626 38 H8 4.5634 2.2958 1.3800 H 1 noname 0.0483 39 H9 5.3430 0.6116 1.7263 H 1 noname 0.0483 40 H10 5.3654 1.1071 -1.0604 H 1 noname 0.1317 41 H11 6.3484 1.2648 -2.5059 H 1 noname 0.0664 42 H12 11.9328 3.1563 -1.8883 H 1 noname 0.1301 43 H13 6.9104 1.3795 -4.8818 H 1 noname 0.1243 44 H14 8.5979 1.3795 -5.3432 H 1 noname 0.1243 45 H15 10.2895 4.7609 -0.2623 H 1 noname 0.0495 46 H16 9.0715 5.2430 -2.3755 H 1 noname 0.0314 47 H17 12.7606 5.5389 -1.8773 H 1 noname 0.0580 48 H18 12.0065 6.5386 -0.4644 H 1 noname 0.0580 49 H19 9.8128 7.1021 -0.5611 H 1 noname 0.0234 50 H20 10.6035 7.7918 -1.9990 H 1 noname 0.0234 51 H21 8.8460 7.5097 -1.9990 H 1 noname 0.0234 52 H22 11.0184 4.8047 -3.8835 H 1 noname 0.0234 53 H23 10.2065 6.3438 -4.2582 H 1 noname 0.0234 54 H24 11.7425 6.3438 -3.3589 H 1 noname 0.0234 55 H25 12.6880 5.0736 0.8794 H 1 noname 0.2100 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 21 1 24 23 20 1 25 21 24 1 26 23 25 1 27 23 26 1 28 24 27 3 29 25 28 1 30 25 29 1 31 26 30 1 32 5 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 7 35 1 37 8 36 1 38 9 37 1 39 11 38 1 40 11 39 1 41 12 40 1 42 17 41 1 43 20 42 1 44 22 43 1 45 22 44 1 46 23 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 55 1 @SUBSTRUCTURE 1 noname 1