@MOLECULE DB02554 63 65 1 SMALL USER_CHARGES @ATOM 1 S1 -8.6945 -1.1468 -9.4019 S 1 noname 0.0276 2 O1 -7.7549 -0.4363 -10.4698 O.2 1 noname -0.1602 3 O2 -10.0980 -0.4013 -9.3515 O.2 1 noname -0.1602 4 O3 -8.9295 -2.7610 -9.8439 O.3 1 noname -0.1451 5 C1 -7.9189 -1.0760 -7.7791 C.3 1 noname 0.1111 6 C2 -6.8634 -2.1783 -7.6697 C.3 1 noname 0.1079 7 O4 -5.8361 -1.9828 -8.7162 O.3 1 noname -0.3414 8 C3 -6.3318 -2.2477 -6.1988 C.3 1 noname 0.1103 9 C4 -4.6693 -1.0799 -8.4895 C.3 1 noname 0.2010 10 O5 -6.4986 -3.5655 -5.6969 O.3 1 noname -0.3874 11 C5 -4.8250 -1.8337 -6.0886 C.3 1 noname 0.1134 12 O6 -3.4695 -1.7611 -9.0155 O.3 1 noname -0.1242 13 C6 -4.4696 -0.6498 -6.9999 C.3 1 noname 0.1342 14 O7 -4.5227 -1.5017 -4.7415 O.3 1 noname -0.3873 15 P1 -2.1730 -0.8351 -9.1562 P 1 noname 0.0747 16 O8 -3.1141 -0.2820 -6.7910 O.3 1 noname -0.3849 17 O9 -1.0818 -1.5541 -9.8009 O.2 1 noname -0.1837 18 O10 -2.6747 0.4510 -9.9649 O.3 1 noname -0.0256 19 O11 -1.6970 -0.4096 -7.7043 O.3 1 noname -0.1563 20 P2 -1.6299 1.6550 -9.9709 P 1 noname 0.0674 21 O12 -2.1135 2.7530 -10.7991 O.2 1 noname -0.1856 22 O13 -0.3216 0.9909 -10.5676 O.3 1 noname -0.1456 23 O14 -1.4091 2.1590 -8.4797 O.3 1 noname -0.1575 24 C7 0.7485 1.8935 -10.4624 C.3 1 noname 0.0915 25 C8 1.9701 1.2052 -11.0441 C.3 1 noname 0.1127 26 O15 1.7255 0.8261 -12.3937 O.3 1 noname -0.3508 27 C9 3.1085 2.2167 -11.0505 C.3 1 noname 0.1124 28 C10 3.0475 0.6846 -12.9013 C.3 1 noname 0.1514 29 O16 3.9117 2.0348 -9.8883 O.3 1 noname -0.3873 30 C11 3.8100 1.9224 -12.3789 C.3 1 noname 0.1230 31 N1 3.0299 0.4091 -14.3084 N.3 1 noname 0.0573 32 O17 5.2033 1.6702 -12.2606 O.3 1 noname -0.3860 33 C12 3.0608 -0.9268 -14.6391 C.2 1 noname 0.1091 34 C13 2.9448 1.3885 -15.2974 C.2 1 noname -0.0431 35 O18 3.1318 -1.8072 -13.7546 O.2 1 noname -0.2474 36 N2 3.0113 -1.2643 -15.9723 N.2 1 noname -0.1286 37 C14 2.9046 1.0770 -16.6857 C.2 1 noname 0.0228 38 C15 2.9395 -0.3129 -16.9699 C.2 1 noname 0.0411 39 O19 2.9012 -0.7176 -18.2572 O.3 1 noname -0.2572 40 H1 -9.0082 -3.3009 -9.0541 H 1 noname 0.2384 41 H2 -7.3446 -0.1538 -7.6908 H 1 noname 0.0516 42 H3 -8.6508 -1.3376 -7.0149 H 1 noname 0.0516 43 H4 -7.2657 -3.1595 -7.9214 H 1 noname 0.0647 44 H5 -6.9416 -1.6181 -5.5508 H 1 noname 0.0656 45 H6 -4.8519 -0.1743 -9.0679 H 1 noname 0.0960 46 H7 -6.4960 -3.5451 -4.7371 H 1 noname 0.2106 47 H8 -4.1774 -2.6745 -6.3371 H 1 noname 0.0658 48 H9 -5.0411 0.2401 -6.7361 H 1 noname 0.0683 49 H10 -4.4082 -2.3068 -4.2314 H 1 noname 0.2106 50 H11 -2.9371 -0.2340 -5.8487 H 1 noname 0.2108 51 H12 -1.5254 -1.1957 -7.1806 H 1 noname 0.2283 52 H13 -1.3226 1.4020 -7.8956 H 1 noname 0.2283 53 H14 0.4913 2.7399 -11.0994 H 1 noname 0.0605 54 H15 0.9107 2.0442 -9.3951 H 1 noname 0.0605 55 H16 2.1982 0.2858 -10.5049 H 1 noname 0.0657 56 H17 2.8493 3.2694 -10.9374 H 1 noname 0.0657 57 H18 3.5309 -0.2398 -12.5853 H 1 noname 0.0816 58 H19 4.0264 1.0962 -9.7223 H 1 noname 0.2106 59 H20 3.8610 2.7838 -13.0448 H 1 noname 0.0671 60 H21 5.4430 1.6268 -11.3321 H 1 noname 0.2107 61 H22 2.9086 2.4292 -14.9754 H 1 noname 0.0759 62 H23 2.8517 1.8377 -17.4645 H 1 noname 0.0677 63 H24 2.9002 -1.6770 -18.2911 H 1 noname 0.2199 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 5 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 9 13 1 13 11 14 1 14 11 13 1 15 12 15 1 16 13 16 1 17 15 17 2 18 15 18 1 19 15 19 1 20 18 20 1 21 20 21 2 22 20 22 1 23 20 23 1 24 22 24 1 25 25 24 1 26 25 26 1 27 25 27 1 28 26 28 1 29 27 29 1 30 27 30 1 31 28 31 1 32 28 30 1 33 30 32 1 34 31 33 1 35 31 34 1 36 33 35 2 37 33 36 1 38 34 37 2 39 36 38 2 40 37 38 1 41 38 39 1 42 4 40 1 43 5 41 1 44 5 42 1 45 6 43 1 46 8 44 1 47 9 45 1 48 10 46 1 49 11 47 1 50 13 48 1 51 14 49 1 52 16 50 1 53 19 51 1 54 23 52 1 55 24 53 1 56 24 54 1 57 25 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 30 59 1 62 32 60 1 63 34 61 1 64 37 62 1 65 39 63 1 @SUBSTRUCTURE 1 noname 1