@MOLECULE DB03768 83 85 1 SMALL USER_CHARGES @ATOM 1 S1 1.3008 -3.5898 3.9457 S 1 noname -0.1148 2 O1 -0.1690 -3.7058 3.3323 O.2 1 noname -0.1974 3 O2 2.1762 -4.8677 3.5006 O.2 1 noname -0.1974 4 N1 2.1008 -2.1187 3.4023 N.3 1 noname 0.0097 5 C1 1.1820 -3.5015 5.7035 C.2 1 noname 0.0193 6 C2 2.8320 -2.3918 2.1560 C.3 1 noname 0.0441 7 C3 1.3563 -0.8425 3.5784 C.3 1 noname 0.0169 8 C4 0.8516 -2.2723 6.3849 C.2 1 noname 0.0121 9 C5 1.4094 -4.7195 6.4178 C.2 1 noname 0.0121 10 C6 3.6193 -1.2059 1.6278 C.3 1 noname 0.0842 11 C7 0.3039 -0.4096 2.5622 C.3 1 noname -0.0367 12 C8 0.7483 -2.2733 7.8100 C.2 1 noname -0.0363 13 C9 1.3018 -4.7232 7.8368 C.2 1 noname -0.0363 14 O3 4.6297 -0.9213 2.5955 O.3 1 noname -0.3900 15 C10 4.0824 -1.3637 0.1622 C.3 1 noname 0.0454 16 C11 -1.0633 -0.9605 2.9695 C.3 1 noname -0.0458 17 C12 0.9692 -3.5026 8.5123 C.2 1 noname -0.0305 18 N2 4.9772 -2.4716 -0.0932 N.3 1 noname -0.0703 19 C13 2.8199 -1.2881 -0.7609 C.3 1 noname -0.0094 20 C14 -2.1144 -0.5235 1.9473 C.3 1 noname -0.0627 21 C15 -1.4397 -0.4207 4.3507 C.3 1 noname -0.0627 22 C16 6.2319 -2.6372 0.4574 C.2 1 noname 0.0479 23 C17 3.0661 -1.4424 -2.1992 C.2 1 noname -0.0651 24 O4 6.6593 -1.7984 1.2874 O.2 1 noname -0.2903 25 C18 7.1340 -3.7089 -0.0382 C.3 1 noname 0.0900 26 C19 2.4921 -2.5877 -2.8374 C.2 1 noname -0.0470 27 C20 3.9199 -0.5012 -2.8589 C.2 1 noname -0.0470 28 N3 7.4052 -3.2393 -1.3515 N.3 1 noname -0.0719 29 C21 8.4299 -3.9880 0.7719 C.3 1 noname -0.0227 30 C22 2.9127 -2.8882 -4.1611 C.2 1 noname -0.0292 31 C23 4.3483 -0.8055 -4.1721 C.2 1 noname -0.0292 32 C24 7.2967 -4.0227 -2.4476 C.2 1 noname 0.0405 33 C25 8.0609 -4.3984 2.1989 C.3 1 noname -0.0608 34 C26 9.2158 -5.1178 0.1034 C.3 1 noname -0.0608 35 C27 3.9015 -2.0308 -4.7634 C.2 1 noname -0.0001 36 O5 7.7786 -5.1749 -2.5072 O.2 1 noname -0.2961 37 C28 6.3018 -3.6108 -3.4418 C.3 1 noname 0.0234 38 O6 4.5543 -2.3631 -5.9250 O.3 1 noname -0.2751 39 C29 6.7459 -3.3629 -4.8935 C.3 1 noname -0.0208 40 C30 5.5182 -3.4566 -5.8394 C.3 1 noname 0.0538 41 H1 3.5643 -3.1560 2.4164 H 1 noname 0.0472 42 H2 2.0621 -2.6049 1.4144 H 1 noname 0.0472 43 H3 0.8051 -0.9898 4.5071 H 1 noname 0.0445 44 H4 2.1324 -0.0794 3.5204 H 1 noname 0.0445 45 H5 0.6815 -1.3510 5.8278 H 1 noname 0.0639 46 H6 1.6625 -5.6364 5.8855 H 1 noname 0.0639 47 H7 3.0269 -0.2914 1.6018 H 1 noname 0.0630 48 H8 0.2367 0.6765 2.6246 H 1 noname 0.0283 49 H9 0.5663 -0.8861 1.6176 H 1 noname 0.0283 50 H10 0.5066 -1.3573 8.3490 H 1 noname 0.0623 51 H11 1.4709 -5.6435 8.3957 H 1 noname 0.0623 52 H12 4.2656 -1.0238 3.4779 H 1 noname 0.2105 53 H13 4.8126 -0.5948 -0.0900 H 1 noname 0.0500 54 H14 -1.0202 -2.0491 3.0040 H 1 noname 0.0297 55 H15 0.8811 -3.5094 9.5987 H 1 noname 0.0622 56 H16 4.6957 -3.2087 -0.7237 H 1 noname 0.1314 57 H17 2.1947 -2.1438 -0.5061 H 1 noname 0.0333 58 H18 2.4242 -0.2768 -0.6672 H 1 noname 0.0333 59 H19 -2.9980 -0.1561 2.4691 H 1 noname 0.0233 60 H20 -1.7053 0.2703 1.3222 H 1 noname 0.0233 61 H21 -2.3887 -1.3733 1.3222 H 1 noname 0.0233 62 H22 -1.6245 -1.2541 5.0286 H 1 noname 0.0233 63 H23 -0.6228 0.1883 4.7379 H 1 noname 0.0233 64 H24 -2.3401 0.1883 4.2698 H 1 noname 0.0233 65 H25 6.6260 -4.6733 -0.0323 H 1 noname 0.0569 66 H26 1.7568 -3.2125 -2.3304 H 1 noname 0.0626 67 H27 4.2354 0.4228 -2.3741 H 1 noname 0.0626 68 H28 7.6942 -2.2857 -1.5168 H 1 noname 0.1318 69 H29 9.0528 -3.0943 0.8084 H 1 noname 0.0318 70 H30 2.4936 -3.7422 -4.6933 H 1 noname 0.0650 71 H31 5.0012 -0.1187 -4.7106 H 1 noname 0.0650 72 H32 8.0422 -5.4859 2.2709 H 1 noname 0.0234 73 H33 8.8004 -4.0009 2.8940 H 1 noname 0.0234 74 H34 7.0771 -4.0009 2.4484 H 1 noname 0.0234 75 H35 9.6588 -5.7547 0.8690 H 1 noname 0.0234 76 H36 8.5436 -5.7100 -0.5175 H 1 noname 0.0234 77 H37 10.0048 -4.6936 -0.5175 H 1 noname 0.0234 78 H38 5.6167 -4.4575 -3.4840 H 1 noname 0.0361 79 H39 5.9542 -2.6464 -3.0714 H 1 noname 0.0361 80 H40 7.1023 -2.3338 -4.9381 H 1 noname 0.0295 81 H41 7.4134 -4.1828 -5.1587 H 1 noname 0.0295 82 H42 4.9163 -4.2821 -5.4594 H 1 noname 0.0572 83 H43 5.9271 -3.4998 -6.8489 H 1 noname 0.0572 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 1 15 11 16 1 16 12 17 2 17 13 17 1 18 15 18 1 19 15 19 1 20 16 20 1 21 16 21 1 22 18 22 1 23 19 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 23 27 1 28 25 28 1 29 25 29 1 30 26 30 1 31 27 31 2 32 28 32 1 33 29 33 1 34 29 34 1 35 30 35 2 36 31 35 1 37 32 36 2 38 32 37 1 39 35 38 1 40 37 39 1 41 38 40 1 42 39 40 1 43 6 41 1 44 6 42 1 45 7 43 1 46 7 44 1 47 8 45 1 48 9 46 1 49 10 47 1 50 11 48 1 51 11 49 1 52 12 50 1 53 13 51 1 54 14 52 1 55 15 53 1 56 16 54 1 57 17 55 1 58 18 56 1 59 19 57 1 60 19 58 1 61 20 59 1 62 20 60 1 63 20 61 1 64 21 62 1 65 21 63 1 66 21 64 1 67 25 65 1 68 26 66 1 69 27 67 1 70 28 68 1 71 29 69 1 72 30 70 1 73 31 71 1 74 33 72 1 75 33 73 1 76 33 74 1 77 34 75 1 78 34 76 1 79 34 77 1 80 37 78 1 81 37 79 1 82 39 80 1 83 39 81 1 84 40 82 1 85 40 83 1 @SUBSTRUCTURE 1 noname 1