@MOLECULE DB01690 76 81 1 SMALL USER_CHARGES @ATOM 1 P1 8.7009 -4.1602 -3.0639 P 1 noname 0.1093 2 O1 9.5953 -4.3769 -4.2148 O.2 1 noname -0.1763 3 O2 7.3157 -3.6117 -3.6645 O.3 1 noname -0.0200 4 O3 9.4984 -3.1472 -2.1112 O.3 1 noname -0.0200 5 O4 8.5238 -5.5492 -2.3263 O.3 1 noname -0.1517 6 P2 5.9013 -3.8645 -2.9381 P 1 noname 0.0686 7 P3 8.7964 -2.4925 -0.8403 P 1 noname 0.0686 8 O5 4.8511 -3.4999 -3.8979 O.2 1 noname -0.1855 9 O6 5.8201 -2.9327 -1.6423 O.3 1 noname -0.1455 10 O7 5.7639 -5.3974 -2.5696 O.3 1 noname -0.1575 11 O8 9.8487 -2.1755 0.1385 O.2 1 noname -0.1855 12 O9 8.0266 -1.1273 -1.2029 O.3 1 noname -0.1455 13 O10 7.8475 -3.5477 -0.1284 O.3 1 noname -0.1575 14 C1 4.6810 -2.9727 -0.7631 C.3 1 noname 0.0915 15 C2 7.8475 -0.8223 -2.6078 C.3 1 noname 0.0915 16 C3 5.0623 -2.3171 0.6065 C.3 1 noname 0.1130 17 C4 7.3316 0.6116 -2.8857 C.3 1 noname 0.1130 18 O11 5.5842 -0.9811 0.5165 O.3 1 noname -0.3483 19 C5 3.9511 -2.2616 1.6583 C.3 1 noname 0.1127 20 O12 7.1925 0.9756 -4.2606 O.3 1 noname -0.3483 21 C6 5.9123 0.8485 -2.3942 C.3 1 noname 0.1127 22 C7 5.3400 -0.2281 1.7275 C.3 1 noname 0.1590 23 O13 4.3114 -3.1625 2.7051 O.3 1 noname -0.3873 24 C8 3.9532 -0.7904 2.1225 C.3 1 noname 0.1258 25 C9 6.4189 2.1967 -4.1787 C.3 1 noname 0.1590 26 O14 5.8634 0.9124 -1.0260 O.3 1 noname -0.3873 27 C10 5.5316 2.2065 -2.9336 C.3 1 noname 0.1258 28 N1 5.5068 1.2361 1.6011 N.3 1 noname 0.0257 29 O15 3.7039 -0.6193 3.5152 O.3 1 noname -0.3857 30 N2 5.5928 2.4621 -5.3103 N.3 1 noname 0.0257 31 O16 5.7632 3.3340 -2.0767 O.3 1 noname -0.3857 32 C11 6.6398 1.9391 1.3230 C.2 1 noname 0.1238 33 C12 4.5343 2.1901 1.6904 C.2 1 noname -0.0362 34 C13 5.6459 3.6428 -5.9540 C.2 1 noname 0.1238 35 C14 4.6279 1.7141 -5.8984 C.2 1 noname -0.0362 36 N3 7.9197 1.5244 1.0548 N.2 1 noname -0.2441 37 C15 6.2904 3.2932 1.2093 C.2 1 noname 0.0254 38 N4 4.9938 3.4377 1.4601 N.2 1 noname -0.2172 39 N5 6.4061 4.7482 -5.7029 N.2 1 noname -0.2441 40 C16 4.7137 3.5615 -6.9957 C.2 1 noname 0.0254 41 N6 4.0463 2.3981 -6.9118 N.2 1 noname -0.2172 42 C17 8.8711 2.4303 0.6572 C.2 1 noname 0.0503 43 C18 7.2696 4.2340 0.8204 C.2 1 noname 0.0729 44 C19 6.3108 5.8232 -6.5389 C.2 1 noname 0.0503 45 C20 4.6181 4.6714 -7.8709 C.2 1 noname 0.0729 46 N7 8.5279 3.7549 0.5588 N.2 1 noname -0.2575 47 N8 6.9817 5.5382 0.7118 N.3 1 noname -0.1031 48 N9 5.4222 5.7484 -7.5991 N.2 1 noname -0.2575 49 N10 3.7801 4.6690 -8.9165 N.3 1 noname -0.1031 50 H1 8.5414 -5.4116 -1.3764 H 1 noname 0.2283 51 H2 5.7550 -5.4975 -1.6149 H 1 noname 0.2283 52 H3 7.9276 -3.4586 0.8241 H 1 noname 0.2283 53 H4 3.9254 -2.3492 -1.2411 H 1 noname 0.0605 54 H5 4.4855 -4.0312 -0.5919 H 1 noname 0.0605 55 H6 8.8500 -0.8884 -3.0304 H 1 noname 0.0605 56 H7 7.0701 -1.5109 -2.9386 H 1 noname 0.0605 57 H8 5.8860 -2.9416 0.9525 H 1 noname 0.0657 58 H9 8.1070 1.2313 -2.4353 H 1 noname 0.0657 59 H10 2.9639 -2.6065 1.3508 H 1 noname 0.0657 60 H11 5.2296 0.0312 -2.6267 H 1 noname 0.0657 61 H12 6.1193 -0.3469 2.4803 H 1 noname 0.0853 62 H13 4.2062 -4.0665 2.3996 H 1 noname 0.2106 63 H14 3.1029 -0.2378 1.7230 H 1 noname 0.0674 64 H15 7.1869 2.9698 -4.2046 H 1 noname 0.0853 65 H16 5.8505 0.0232 -0.6644 H 1 noname 0.2106 66 H17 4.4607 2.3781 -3.0416 H 1 noname 0.0674 67 H18 3.6288 -1.4794 3.9349 H 1 noname 0.2107 68 H19 5.7061 3.0559 -1.1596 H 1 noname 0.2107 69 H20 3.4911 1.9763 1.9232 H 1 noname 0.1016 70 H21 4.3570 0.7020 -5.5977 H 1 noname 0.1016 71 H22 9.8840 2.1026 0.4231 H 1 noname 0.1062 72 H23 6.9219 6.7091 -6.3663 H 1 noname 0.1062 73 H24 7.7274 6.2182 0.6709 H 1 noname 0.1258 74 H25 6.0191 5.8412 0.6709 H 1 noname 0.1258 75 H26 2.7817 4.6681 -8.7636 H 1 noname 0.1258 76 H27 4.1468 4.6681 -9.8576 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 7 13 1 13 9 14 1 14 12 15 1 15 16 14 1 16 17 15 1 17 16 18 1 18 16 19 1 19 17 20 1 20 17 21 1 21 18 22 1 22 19 23 1 23 19 24 1 24 20 25 1 25 21 26 1 26 21 27 1 27 22 28 1 28 22 24 1 29 24 29 1 30 25 30 1 31 25 27 1 32 27 31 1 33 28 32 1 34 28 33 1 35 30 34 1 36 30 35 1 37 32 36 2 38 32 37 1 39 33 38 2 40 34 39 2 41 34 40 1 42 35 41 2 43 36 42 1 44 37 43 2 45 37 38 1 46 39 44 1 47 40 45 2 48 40 41 1 49 42 46 2 50 43 47 1 51 43 46 1 52 44 48 2 53 45 49 1 54 45 48 1 55 5 50 1 56 10 51 1 57 13 52 1 58 14 53 1 59 14 54 1 60 15 55 1 61 15 56 1 62 16 57 1 63 17 58 1 64 19 59 1 65 21 60 1 66 22 61 1 67 23 62 1 68 24 63 1 69 25 64 1 70 26 65 1 71 27 66 1 72 29 67 1 73 31 68 1 74 33 69 1 75 35 70 1 76 42 71 1 77 44 72 1 78 47 73 1 79 47 74 1 80 49 75 1 81 49 76 1 @SUBSTRUCTURE 1 noname 1