@MOLECULE DB03931 78 83 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 0.1577 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 0.1257 25 C9 6.4189 2.1967 -4.1787 C.3 1 noname 0.1577 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 0.1257 28 N1 5.5068 1.2361 1.6011 N.3 1 noname 0.0168 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 0.0168 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 0.0101 33 C12 4.5343 2.1901 1.6904 C.2 1 noname -0.0328 34 C13 5.6459 3.6428 -5.9540 C.2 1 noname 0.0101 35 C14 4.6279 1.7141 -5.8984 C.2 1 noname -0.0328 36 N3 7.9197 1.5244 1.0548 N.3 1 noname 0.0740 37 C15 6.2904 3.2932 1.2093 C.2 1 noname 0.0618 38 N4 4.9938 3.4377 1.4601 N.2 1 noname -0.2092 39 N5 6.4061 4.7482 -5.7029 N.3 1 noname 0.0740 40 C16 4.7137 3.5615 -6.9957 C.2 1 noname 0.0618 41 N6 4.0463 2.3981 -6.9118 N.2 1 noname -0.2092 42 C17 8.8711 2.4303 0.6572 C.2 1 noname -0.0476 43 C18 7.2696 4.2340 0.8204 C.2 1 noname 0.1449 44 C19 6.3108 5.8232 -6.5389 C.2 1 noname -0.0476 45 C20 4.6181 4.6714 -7.8709 C.2 1 noname 0.1449 46 N7 8.5279 3.7549 0.5588 N.2 1 noname -0.1575 47 N8 10.1162 2.0270 0.3695 N.3 1 noname -0.1336 48 O17 7.0011 5.4506 0.7191 O.2 1 noname -0.2466 49 N9 5.4222 5.7484 -7.5991 N.2 1 noname -0.1575 50 N10 7.0553 6.9194 -6.3398 N.3 1 noname -0.1336 51 O18 3.8363 4.6692 -8.8463 O.2 1 noname -0.2466 52 H1 8.5414 -5.4116 -1.3764 H 1 noname 0.2283 53 H2 5.7550 -5.4975 -1.6149 H 1 noname 0.2283 54 H3 7.9276 -3.4586 0.8241 H 1 noname 0.2283 55 H4 3.9254 -2.3492 -1.2411 H 1 noname 0.0605 56 H5 4.4855 -4.0312 -0.5919 H 1 noname 0.0605 57 H6 8.8500 -0.8884 -3.0304 H 1 noname 0.0605 58 H7 7.0701 -1.5109 -2.9386 H 1 noname 0.0605 59 H8 5.8860 -2.9416 0.9525 H 1 noname 0.0657 60 H9 8.1070 1.2313 -2.4353 H 1 noname 0.0657 61 H10 2.9639 -2.6065 1.3508 H 1 noname 0.0657 62 H11 5.2296 0.0312 -2.6267 H 1 noname 0.0657 63 H12 6.1193 -0.3469 2.4803 H 1 noname 0.0852 64 H13 4.2062 -4.0665 2.3996 H 1 noname 0.2106 65 H14 3.1029 -0.2378 1.7230 H 1 noname 0.0674 66 H15 7.1869 2.9698 -4.2046 H 1 noname 0.0852 67 H16 5.8505 0.0232 -0.6644 H 1 noname 0.2106 68 H17 4.4607 2.3781 -3.0416 H 1 noname 0.0674 69 H18 3.6288 -1.4794 3.9349 H 1 noname 0.2107 70 H19 5.7061 3.0559 -1.1596 H 1 noname 0.2107 71 H20 3.4911 1.9763 1.9232 H 1 noname 0.1016 72 H21 4.3570 0.7020 -5.5977 H 1 noname 0.1016 73 H22 8.1624 0.5486 1.1504 H 1 noname 0.0676 74 H23 7.0305 4.7704 -4.9093 H 1 noname 0.0676 75 H24 10.3159 1.0429 0.2611 H 1 noname 0.1257 76 H25 10.8549 2.7072 0.2611 H 1 noname 0.1257 77 H26 8.0595 6.8410 -6.2647 H 1 noname 0.1257 78 H27 6.6124 7.8240 -6.2647 H 1 noname 0.1257 @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 1 38 32 37 2 39 33 38 2 40 34 39 1 41 34 40 2 42 35 41 2 43 36 42 1 44 37 43 1 45 37 38 1 46 39 44 1 47 40 45 1 48 40 41 1 49 42 46 2 50 42 47 1 51 43 48 2 52 43 46 1 53 44 49 2 54 44 50 1 55 45 51 2 56 45 49 1 57 5 52 1 58 10 53 1 59 13 54 1 60 14 55 1 61 14 56 1 62 15 57 1 63 15 58 1 64 16 59 1 65 17 60 1 66 19 61 1 67 21 62 1 68 22 63 1 69 23 64 1 70 24 65 1 71 25 66 1 72 26 67 1 73 27 68 1 74 29 69 1 75 31 70 1 76 33 71 1 77 35 72 1 78 36 73 1 79 39 74 1 80 47 75 1 81 47 76 1 82 50 77 1 83 50 78 1 @SUBSTRUCTURE 1 noname 1