@MOLECULE DB01879 72 76 1 SMALL USER_CHARGES @ATOM 1 S1 3.1723 4.3432 -4.2499 S 1 noname -0.0303 2 O1 3.8644 5.3375 -5.2796 O.2 1 noname -0.1645 3 O2 4.1338 3.1060 -3.9797 O.2 1 noname -0.1645 4 O3 2.8754 5.1537 -2.7969 O.3 1 noname -0.1088 5 C1 1.6768 3.7777 -4.9107 C.2 1 noname 0.0320 6 C2 4.0493 5.4825 -2.2170 C.2 1 noname 0.0139 7 C3 1.5265 3.6579 -6.2874 C.2 1 noname 0.0371 8 C4 0.6256 3.4430 -4.0651 C.2 1 noname 0.0288 9 C5 4.0592 6.1605 -1.0036 C.2 1 noname 0.0364 10 C6 5.2480 5.1431 -2.8334 C.2 1 noname 0.0111 11 C7 0.3249 3.2036 -6.8184 C.2 1 noname -0.0153 12 C8 -0.5759 2.9887 -4.5961 C.2 1 noname -0.0190 13 C9 5.2680 6.4991 -0.4066 C.2 1 noname 0.0170 14 C10 6.4568 5.4817 -2.2363 C.2 1 noname -0.0153 15 C11 -0.7263 2.8689 -5.9727 C.2 1 noname -0.0084 16 C12 0.1746 3.0838 -8.1950 C.2 1 noname -0.0443 17 C13 6.4667 6.1597 -1.0229 C.2 1 noname 0.0226 18 C14 5.2779 7.1771 0.8068 C.2 1 noname 0.0245 19 C15 -1.9278 2.4146 -6.5037 C.2 1 noname -0.0411 20 C16 -1.0270 2.6295 -8.7260 C.2 1 noname -0.0567 21 N1 7.6319 6.4861 -0.4474 N.3 1 noname 0.0863 22 O4 4.3469 7.0097 1.6239 O.2 1 noname -0.2926 23 N2 6.2856 8.0100 1.1006 N.3 1 noname -0.0591 24 C17 -2.0781 2.2948 -7.8804 C.2 1 noname -0.0564 25 S2 8.1246 5.2398 0.5657 S 1 noname -0.0967 26 C18 6.2957 8.6978 2.3315 C.3 1 noname 0.1120 27 C19 7.3358 8.1988 0.1789 C.3 1 noname -0.0045 28 O5 6.8566 4.6176 1.2959 O.2 1 noname -0.1952 29 O6 8.8475 4.1134 -0.2927 O.2 1 noname -0.1952 30 C20 9.2251 5.8588 1.7484 C.2 1 noname 0.0249 31 C21 5.5826 7.8562 3.3918 C.2 1 noname 0.1444 32 C22 5.6066 9.9760 2.1804 C.3 1 noname 0.0590 33 C23 8.7633 6.6988 2.7550 C.2 1 noname 0.0268 34 C24 10.5710 5.5161 1.6920 C.2 1 noname 0.0183 35 O7 6.1982 7.4882 4.4156 O.2 1 noname -0.2492 36 O8 4.2886 7.5111 3.2216 O.3 1 noname -0.2136 37 C25 5.6171 10.6882 3.4549 C.2 1 noname 0.1358 38 C26 9.6475 7.1962 3.7052 C.2 1 noname -0.0182 39 C27 11.4552 6.0135 2.6423 C.2 1 noname -0.0221 40 O9 4.5391 10.9934 4.0092 O.2 1 noname -0.2552 41 O10 6.7910 11.0170 4.0348 O.3 1 noname -0.2184 42 C28 10.9934 6.8535 3.6489 C.2 1 noname -0.0150 43 C29 9.1858 8.0362 4.7118 C.2 1 noname -0.0446 44 C30 11.8776 7.3509 4.5991 C.2 1 noname -0.0422 45 C31 10.0700 8.5336 5.6620 C.2 1 noname -0.0567 46 C32 11.4159 8.1909 5.6057 C.2 1 noname -0.0565 47 H1 2.3508 3.9203 -6.9505 H 1 noname 0.0646 48 H2 0.7435 3.5369 -2.9855 H 1 noname 0.0639 49 H3 3.1192 6.4266 -0.5203 H 1 noname 0.0659 50 H4 5.2402 4.6115 -3.7849 H 1 noname 0.0651 51 H5 -1.4002 2.7263 -3.9329 H 1 noname 0.0629 52 H6 7.3968 5.2156 -2.7197 H 1 noname 0.0640 53 H7 0.9989 3.3462 -8.8582 H 1 noname 0.0629 54 H8 -2.7521 2.1521 -5.8406 H 1 noname 0.0629 55 H9 -1.1449 2.5356 -9.8055 H 1 noname 0.0622 56 H10 8.0167 7.3858 -0.6976 H 1 noname 0.1506 57 H11 -3.0204 1.9385 -8.2968 H 1 noname 0.0622 58 H12 7.3428 8.8839 2.5700 H 1 noname 0.0586 59 H13 8.2676 8.3663 0.7191 H 1 noname 0.0399 60 H14 7.4333 7.3121 -0.4474 H 1 noname 0.0399 61 H15 7.1184 9.0640 -0.4474 H 1 noname 0.0399 62 H16 6.1963 10.5708 1.4828 H 1 noname 0.0394 63 H17 4.5647 9.7473 1.9563 H 1 noname 0.0394 64 H18 7.7079 6.9675 2.7992 H 1 noname 0.0645 65 H19 10.9331 4.8574 0.9027 H 1 noname 0.0639 66 H20 3.8717 7.3999 4.0792 H 1 noname 0.2213 67 H21 12.5106 5.7448 2.5981 H 1 noname 0.0629 68 H22 6.6949 10.9901 4.9896 H 1 noname 0.2213 69 H23 8.1303 8.3050 4.7560 H 1 noname 0.0629 70 H24 12.9331 7.0822 4.5549 H 1 noname 0.0629 71 H25 9.7079 9.1923 6.4514 H 1 noname 0.0622 72 H26 12.1092 8.5810 6.3508 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 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 16 2 16 12 15 1 17 13 17 2 18 13 18 1 19 14 17 1 20 15 19 2 21 16 20 1 22 17 21 1 23 18 22 2 24 18 23 1 25 19 24 1 26 20 24 2 27 21 25 1 28 26 23 1 29 23 27 1 30 25 28 2 31 25 29 2 32 25 30 1 33 26 31 1 34 26 32 1 35 30 33 2 36 30 34 1 37 31 35 2 38 31 36 1 39 32 37 1 40 33 38 1 41 34 39 2 42 37 40 2 43 37 41 1 44 38 42 1 45 38 43 2 46 39 42 1 47 42 44 2 48 43 45 1 49 44 46 1 50 45 46 2 51 7 47 1 52 8 48 1 53 9 49 1 54 10 50 1 55 12 51 1 56 14 52 1 57 16 53 1 58 19 54 1 59 20 55 1 60 21 56 1 61 24 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 27 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 34 65 1 70 36 66 1 71 39 67 1 72 41 68 1 73 43 69 1 74 44 70 1 75 45 71 1 76 46 72 1 @SUBSTRUCTURE 1 noname 1