@MOLECULE DB02200 81 84 1 SMALL USER_CHARGES @ATOM 1 S1 -3.5915 -0.0378 0.3972 S 1 noname 0.0469 2 O1 -4.7825 -1.0807 0.2487 O.2 1 noname -0.1909 3 O2 -4.0825 1.2090 1.2531 O.2 1 noname -0.1909 4 C1 -2.2032 -0.8267 1.2280 C.3 1 noname 0.0822 5 C2 -3.0758 0.5203 -1.2346 C.3 1 noname 0.0595 6 C3 -1.1001 0.1231 1.3409 C.2 1 noname -0.0474 7 C4 -2.6639 -0.6866 -2.0798 C.3 1 noname -0.0142 8 C5 -0.1484 0.2060 0.3312 C.2 1 noname -0.0523 9 C6 -1.0016 0.9443 2.4580 C.2 1 noname -0.0523 10 C7 -2.2255 -0.2122 -3.4668 C.3 1 noname 0.0541 11 C8 0.9019 1.1102 0.4387 C.2 1 noname -0.0593 12 C9 0.0486 1.8485 2.5655 C.2 1 noname -0.0593 13 N1 -1.8554 -1.2969 -4.2264 N.2 1 noname -0.2200 14 C10 -3.3868 0.5148 -4.1477 C.3 1 noname -0.0264 15 C11 1.0003 1.9314 1.5558 C.2 1 noname -0.0613 16 C12 -0.6695 -1.3773 -4.6877 C.2 1 noname 0.0313 17 C13 -2.9485 0.9892 -5.5347 C.3 1 noname -0.0258 18 O3 0.2029 -0.4192 -4.4360 O.3 1 noname -0.2586 19 C14 -0.2845 -2.5054 -5.4777 C.3 1 noname 0.1225 20 C15 -4.0566 1.6830 -6.1845 C.2 1 noname -0.0549 21 N2 0.1094 -2.0791 -6.7241 N.2 1 noname -0.1749 22 C16 0.8768 -3.2325 -4.7967 C.3 1 noname 0.0027 23 C17 -3.8953 2.2069 -7.4618 C.2 1 noname -0.0572 24 C18 -5.2730 1.8197 -5.5258 C.2 1 noname -0.0572 25 C19 -0.7460 -1.9818 -7.6645 C.2 1 noname 0.0348 26 C20 1.2698 -4.3842 -5.6033 C.2 1 noname -0.0538 27 C21 -4.9503 2.8675 -8.0805 C.2 1 noname -0.0605 28 C22 -6.3280 2.4802 -6.1444 C.2 1 noname -0.0605 29 O4 -0.3678 -1.5726 -8.8611 O.3 1 noname -0.2128 30 O5 -2.0099 -2.2905 -7.4415 O.3 1 noname -0.2266 31 C23 2.3114 -5.2035 -5.1839 C.2 1 noname -0.0565 32 C24 0.6024 -4.6615 -6.7907 C.2 1 noname -0.0565 33 C25 -6.1667 3.0041 -7.4218 C.2 1 noname -0.0616 34 C26 -1.4909 -1.5476 -9.7297 C.3 1 noname 0.0822 35 C27 2.6856 -6.3000 -5.9518 C.2 1 noname -0.0604 36 C28 0.9766 -5.7581 -7.5586 C.2 1 noname -0.0604 37 C29 -1.0726 -1.0949 -11.0532 C.2 1 noname -0.0434 38 C30 2.0182 -6.5773 -7.1391 C.2 1 noname -0.0616 39 C31 -1.6315 0.0525 -11.6041 C.2 1 noname -0.0497 40 C32 -0.1155 -1.8112 -11.7624 C.2 1 noname -0.0497 41 C33 -1.2332 0.4835 -12.8641 C.2 1 noname -0.0585 42 C34 0.2827 -1.3802 -13.0224 C.2 1 noname -0.0585 43 C35 -0.2761 -0.2329 -13.5733 C.2 1 noname -0.0611 44 H1 -2.4561 -1.0353 2.2675 H 1 noname 0.0513 45 H2 -1.7870 -1.6142 0.5998 H 1 noname 0.0513 46 H3 -3.9341 0.9316 -1.7659 H 1 noname 0.0463 47 H4 -2.1590 1.1033 -1.1462 H 1 noname 0.0463 48 H5 -1.7846 -1.1195 -1.6028 H 1 noname 0.0301 49 H6 -3.5596 -1.2912 -2.2226 H 1 noname 0.0301 50 H7 -0.2256 -0.4380 -0.5448 H 1 noname 0.0625 51 H8 -1.7480 0.8792 3.2497 H 1 noname 0.0625 52 H9 -1.3234 0.3983 -3.4275 H 1 noname 0.0552 53 H10 1.6482 1.1752 -0.3531 H 1 noname 0.0622 54 H11 0.1258 2.4925 3.4415 H 1 noname 0.0622 55 H12 -4.1734 -0.2238 -4.3019 H 1 noname 0.0291 56 H13 -3.5872 1.4093 -3.5580 H 1 noname 0.0291 57 H14 1.8239 2.6405 1.6401 H 1 noname 0.0622 58 H15 -2.1673 1.7366 -5.3953 H 1 noname 0.0316 59 H16 -2.7536 0.1034 -6.1393 H 1 noname 0.0316 60 H17 0.2982 -0.3146 -3.4865 H 1 noname 0.2196 61 H18 -1.1638 -3.1271 -5.6464 H 1 noname 0.0646 62 H19 1.7336 -2.5587 -4.7988 H 1 noname 0.0343 63 H20 0.5048 -3.6383 -3.8560 H 1 noname 0.0343 64 H21 -2.9414 2.0998 -7.9784 H 1 noname 0.0625 65 H22 -5.3995 1.4088 -4.5241 H 1 noname 0.0625 66 H23 -4.8238 3.2783 -9.0821 H 1 noname 0.0622 67 H24 -7.2819 2.5873 -5.6279 H 1 noname 0.0622 68 H25 -2.1678 -2.3290 -6.4953 H 1 noname 0.2220 69 H26 2.8348 -4.9861 -4.2528 H 1 noname 0.0625 70 H27 -0.2144 -4.0191 -7.1196 H 1 noname 0.0625 71 H28 -6.9940 3.5221 -7.9069 H 1 noname 0.0622 72 H29 -1.8222 -2.5810 -9.8312 H 1 noname 0.0624 73 H30 -2.1700 -0.7944 -9.3300 H 1 noname 0.0624 74 H31 3.5024 -6.9425 -5.6229 H 1 noname 0.0622 75 H32 0.4532 -5.9755 -8.4896 H 1 noname 0.0622 76 H33 2.3116 -7.4372 -7.7413 H 1 noname 0.0622 77 H34 -2.3820 0.6142 -11.0479 H 1 noname 0.0626 78 H35 0.3227 -2.7109 -11.3304 H 1 noname 0.0626 79 H36 -1.6714 1.3832 -13.2961 H 1 noname 0.0622 80 H37 1.0332 -1.9419 -13.5786 H 1 noname 0.0622 81 H38 0.0362 0.1051 -14.5614 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 2 12 10 13 1 13 10 14 1 14 11 15 2 15 12 15 1 16 13 16 2 17 14 17 1 18 16 18 1 19 16 19 1 20 17 20 1 21 19 21 1 22 19 22 1 23 20 23 2 24 20 24 1 25 21 25 2 26 22 26 1 27 23 27 1 28 24 28 2 29 25 29 1 30 25 30 1 31 26 31 2 32 26 32 1 33 27 33 2 34 28 33 1 35 29 34 1 36 31 35 1 37 32 36 2 38 34 37 1 39 35 38 2 40 36 38 1 41 37 39 2 42 37 40 1 43 39 41 1 44 40 42 2 45 41 43 2 46 42 43 1 47 4 44 1 48 4 45 1 49 5 46 1 50 5 47 1 51 7 48 1 52 7 49 1 53 8 50 1 54 9 51 1 55 10 52 1 56 11 53 1 57 12 54 1 58 14 55 1 59 14 56 1 60 15 57 1 61 17 58 1 62 17 59 1 63 18 60 1 64 19 61 1 65 22 62 1 66 22 63 1 67 23 64 1 68 24 65 1 69 27 66 1 70 28 67 1 71 30 68 1 72 31 69 1 73 32 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 35 74 1 78 36 75 1 79 38 76 1 80 39 77 1 81 40 78 1 82 41 79 1 83 42 80 1 84 43 81 1 @SUBSTRUCTURE 1 noname 1