@MOLECULE DB03447 63 67 1 SMALL USER_CHARGES @ATOM 1 P1 6.9945 0.5375 0.8614 P 1 noname 0.0220 2 O1 7.9895 1.0794 1.7945 O.2 1 noname -0.1948 3 O2 6.1687 1.6830 0.0953 O.3 1 noname -0.1464 4 O3 5.9389 -0.3016 1.6979 O.3 1 noname -0.1513 5 O4 7.7111 -0.4801 -0.1240 O.3 1 noname -0.1633 6 C1 6.8998 2.7609 -0.4851 C.3 1 noname 0.1422 7 C2 5.0048 -0.8465 0.7639 C.3 1 noname 0.0915 8 C3 7.3185 2.4675 -1.9167 C.3 1 noname 0.1527 9 C4 6.1013 4.0503 -0.7511 C.3 1 noname 0.1136 10 C5 4.2014 -1.9565 1.4176 C.3 1 noname 0.1130 11 O5 7.7932 3.7205 -2.4183 O.3 1 noname -0.3508 12 N1 8.2540 1.4265 -2.0956 N.3 1 noname 0.0574 13 O6 4.7495 3.8397 -1.1754 O.3 1 noname -0.3873 14 C6 6.8673 4.6874 -1.9239 C.3 1 noname 0.1115 15 O7 3.7106 -1.4303 2.6353 O.3 1 noname -0.3483 16 C7 2.9954 -2.3507 0.5603 C.3 1 noname 0.1127 17 C8 7.8441 0.3782 -2.8948 C.2 1 noname 0.1091 18 C9 9.5598 1.5493 -1.6264 C.2 1 noname -0.0431 19 C10 7.6421 5.9568 -1.5317 C.3 1 noname 0.0722 20 C11 2.6192 -2.2759 2.9352 C.3 1 noname 0.1590 21 O8 3.2248 -3.6074 -0.0730 O.3 1 noname -0.3873 22 C12 1.8631 -2.3735 1.5946 C.3 1 noname 0.1258 23 O9 6.6569 0.2682 -3.2703 O.2 1 noname -0.2474 24 N2 8.8006 -0.5392 -3.2590 N.2 1 noname -0.1286 25 C13 10.5667 0.6144 -2.0010 C.2 1 noname 0.0228 26 O10 8.3144 6.4721 -2.6714 O.3 1 noname -0.3934 27 N3 1.9847 -1.7422 4.1058 N.3 1 noname 0.0257 28 O11 1.0544 -3.5416 1.5555 O.3 1 noname -0.3857 29 C14 10.1324 -0.4403 -2.8508 C.2 1 noname 0.0411 30 C15 2.6096 -1.5699 5.2871 C.2 1 noname 0.1238 31 C16 0.7074 -1.3105 4.2572 C.2 1 noname -0.0362 32 O12 11.0242 -1.3628 -3.2706 O.3 1 noname -0.2572 33 N4 3.9011 -1.8248 5.6785 N.2 1 noname -0.2441 34 C17 1.6643 -1.0231 6.1568 C.2 1 noname 0.0254 35 N5 0.5019 -0.8688 5.5134 N.2 1 noname -0.2172 36 C18 4.2823 -1.5446 6.9632 C.2 1 noname 0.0503 37 C19 2.0553 -0.7371 7.4804 C.2 1 noname 0.0729 38 N6 3.3544 -1.0136 7.8252 N.2 1 noname -0.2575 39 N7 1.1940 -0.2169 8.3654 N.3 1 noname -0.1031 40 H1 8.1790 -1.1446 0.3870 H 1 noname 0.2283 41 H2 7.6675 2.8176 0.2866 H 1 noname 0.0685 42 H3 4.3174 -0.0337 0.5295 H 1 noname 0.0605 43 H4 5.6081 -1.2948 -0.0255 H 1 noname 0.0605 44 H5 6.5135 2.0572 -2.5264 H 1 noname 0.0817 45 H6 5.9563 4.6381 0.1553 H 1 noname 0.0658 46 H7 4.8264 -2.8255 1.6229 H 1 noname 0.0657 47 H8 4.1826 3.7513 -0.4057 H 1 noname 0.2106 48 H9 6.1696 4.9371 -2.7231 H 1 noname 0.0656 49 H10 2.7846 -1.7353 -0.3144 H 1 noname 0.0657 50 H11 9.7950 2.3814 -0.9627 H 1 noname 0.0759 51 H12 6.9188 6.7228 -1.2518 H 1 noname 0.0591 52 H13 8.4306 5.6714 -0.8354 H 1 noname 0.0591 53 H14 2.8525 -3.2756 3.3016 H 1 noname 0.0853 54 H15 3.3485 -4.2849 0.5958 H 1 noname 0.2106 55 H16 1.0930 -1.6260 1.4042 H 1 noname 0.0674 56 H17 11.5986 0.7002 -1.6607 H 1 noname 0.0677 57 H18 8.6327 5.7448 -3.2111 H 1 noname 0.2101 58 H19 0.8582 -3.8251 2.4514 H 1 noname 0.2107 59 H20 -0.0516 -1.3177 3.4749 H 1 noname 0.1016 60 H21 11.4311 -1.7838 -2.5098 H 1 noname 0.2199 61 H22 5.3027 -1.7402 7.2928 H 1 noname 0.1062 62 H23 1.3217 0.7278 8.6990 H 1 noname 0.1258 63 H24 0.4172 -0.7696 8.6990 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 3 1 6 4 7 1 7 6 8 1 8 6 9 1 9 10 7 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 1 15 10 16 1 16 11 14 1 17 12 17 1 18 12 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 2 26 19 26 1 27 20 27 1 28 20 22 1 29 22 28 1 30 24 29 2 31 25 29 1 32 27 30 1 33 27 31 1 34 29 32 1 35 30 33 2 36 30 34 1 37 31 35 2 38 33 36 1 39 34 37 2 40 34 35 1 41 36 38 2 42 37 39 1 43 37 38 1 44 5 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 10 46 1 51 13 47 1 52 14 48 1 53 16 49 1 54 18 50 1 55 19 51 1 56 19 52 1 57 20 53 1 58 21 54 1 59 22 55 1 60 25 56 1 61 26 57 1 62 28 58 1 63 31 59 1 64 32 60 1 65 36 61 1 66 39 62 1 67 39 63 1 @SUBSTRUCTURE 1 noname 1