@MOLECULE DB02485 72 74 1 SMALL USER_CHARGES @ATOM 1 P1 -4.5216 -2.8572 -2.0138 P 1 noname 0.0309 2 O1 -5.7831 -2.4370 -2.6208 O.2 1 noname -0.1927 3 O2 -4.8368 -3.9862 -0.9314 O.3 1 noname -0.1230 4 O3 -3.8238 -1.5927 -1.3455 O.3 1 noname -0.1500 5 O4 -3.5405 -3.3919 -3.1432 O.3 1 noname -0.1620 6 C1 -5.4693 -5.2318 -1.3714 C.3 1 noname 0.2725 7 C2 -2.5996 -2.0547 -0.8212 C.3 1 noname 0.0914 8 O5 -5.5138 -6.0032 -0.1277 O.3 1 noname -0.3330 9 C3 -6.9608 -5.1031 -1.7049 C.2 1 noname 0.1667 10 C4 -4.8010 -5.9241 -2.6186 C.3 1 noname 0.0404 11 C5 -1.9601 -0.7894 -0.3032 C.3 1 noname 0.1127 12 C6 -4.4328 -6.9487 0.1012 C.3 1 noname 0.1083 13 O6 -7.7675 -4.7286 -0.8266 O.2 1 noname -0.2332 14 O7 -7.4023 -5.3944 -2.9470 O.3 1 noname -0.2012 15 C7 -4.7772 -7.4639 -2.4136 C.3 1 noname 0.0782 16 O8 -2.7963 -0.2416 0.7064 O.3 1 noname -0.3508 17 C8 -0.6122 -1.1216 0.3129 C.3 1 noname 0.1124 18 C9 -4.1907 -7.9431 -1.0729 C.3 1 noname 0.0692 19 C10 -4.7052 -7.7334 1.3861 C.3 1 noname 0.1101 20 O9 -6.0900 -7.9824 -2.5683 O.3 1 noname -0.3910 21 C11 -1.8920 0.6172 1.3813 C.3 1 noname 0.1514 22 O10 0.4104 -0.8383 -0.6343 O.3 1 noname -0.3873 23 C12 -0.5955 -0.2079 1.5361 C.3 1 noname 0.1230 24 N1 -2.8068 -8.1694 -1.2193 N.3 1 noname -0.0755 25 O11 -4.7871 -6.8338 2.4818 O.3 1 noname -0.3874 26 C13 -3.5679 -8.7282 1.6270 C.3 1 noname 0.1056 27 N2 -2.5073 1.1942 2.5407 N.3 1 noname 0.0554 28 O12 0.5459 0.6343 1.5839 O.3 1 noname -0.3860 29 C14 -2.3659 -9.3459 -1.6853 C.2 1 noname 0.0379 30 O13 -3.8207 -9.4564 2.8195 O.3 1 noname -0.3878 31 C15 -2.2466 -7.9690 1.7634 C.3 1 noname 0.0718 32 C16 -3.1118 2.4183 2.3361 C.2 1 noname 0.1025 33 C17 -2.5478 0.5792 3.7877 C.2 1 noname -0.0516 34 O14 -1.1389 -9.5466 -1.8151 O.2 1 noname -0.2975 35 C18 -3.3186 -10.3934 -2.0413 C.3 1 noname 0.0095 36 O15 -1.1911 -8.8922 1.9869 O.3 1 noname -0.3934 37 O16 -3.0839 2.9723 1.2159 O.2 1 noname -0.2487 38 N3 -3.7457 3.0087 3.4039 N.2 1 noname -0.1587 39 C19 -3.1836 1.1646 4.9161 C.2 1 noname -0.0083 40 C20 -3.7890 2.4250 4.6521 C.2 1 noname -0.0358 41 N4 -4.4201 3.0638 5.6466 N.3 1 noname -0.1313 42 H1 -3.5426 -4.3519 -3.1407 H 1 noname 0.2283 43 H2 -2.8355 -2.7069 0.0198 H 1 noname 0.0605 44 H3 -2.0142 -2.4350 -1.6583 H 1 noname 0.0605 45 H4 -5.4511 -5.7359 -3.4730 H 1 noname 0.0355 46 H5 -3.7608 -5.5992 -2.6432 H 1 noname 0.0355 47 H6 -1.8693 -0.0423 -1.0917 H 1 noname 0.0657 48 H7 -3.5639 -6.2971 0.1936 H 1 noname 0.0650 49 H8 -7.4415 -6.3472 -3.0574 H 1 noname 0.2215 50 H9 -4.1708 -7.9020 -3.2063 H 1 noname 0.0619 51 H10 -0.4016 -2.1656 0.5451 H 1 noname 0.0657 52 H11 -4.6230 -8.9136 -0.8293 H 1 noname 0.0524 53 H12 -5.6719 -8.2355 1.3486 H 1 noname 0.0656 54 H13 -6.4776 -8.1355 -1.7034 H 1 noname 0.2105 55 H14 -1.7047 1.5470 0.8442 H 1 noname 0.0816 56 H15 1.2213 -0.6136 -0.1722 H 1 noname 0.2106 57 H16 -0.4737 -0.7417 2.4786 H 1 noname 0.0671 58 H17 -2.1147 -7.4722 -0.9849 H 1 noname 0.1315 59 H18 -4.8483 -7.3313 3.3005 H 1 noname 0.2106 60 H19 -3.5179 -9.4750 0.8347 H 1 noname 0.0652 61 H20 0.7787 0.8061 2.4992 H 1 noname 0.2107 62 H21 -3.7814 -10.3975 2.6342 H 1 noname 0.2106 63 H22 -2.0254 -7.5011 0.8041 H 1 noname 0.0591 64 H23 -2.2979 -7.3616 2.6670 H 1 noname 0.0591 65 H24 -2.0655 -0.3936 3.8837 H 1 noname 0.0759 66 H25 -3.7243 -10.8394 -1.1332 H 1 noname 0.0324 67 H26 -4.1297 -9.9626 -2.6282 H 1 noname 0.0324 68 H27 -2.8130 -11.1602 -2.6282 H 1 noname 0.0324 69 H28 -1.0605 -9.0065 2.9311 H 1 noname 0.2101 70 H29 -3.2051 0.6893 5.8968 H 1 noname 0.0666 71 H30 -3.9194 3.3046 6.4901 H 1 noname 0.1257 72 H31 -5.3965 3.3046 5.5528 H 1 noname 0.1257 @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 6 10 1 10 11 7 1 11 12 8 1 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 1 16 11 17 1 17 12 18 1 18 12 19 1 19 15 20 1 20 15 18 1 21 16 21 1 22 17 22 1 23 17 23 1 24 18 24 1 25 19 25 1 26 19 26 1 27 21 27 1 28 21 23 1 29 23 28 1 30 24 29 1 31 26 30 1 32 26 31 1 33 27 32 1 34 27 33 1 35 29 34 2 36 29 35 1 37 31 36 1 38 32 37 2 39 32 38 1 40 33 39 2 41 38 40 2 42 39 40 1 43 40 41 1 44 5 42 1 45 7 43 1 46 7 44 1 47 10 45 1 48 10 46 1 49 11 47 1 50 12 48 1 51 14 49 1 52 15 50 1 53 17 51 1 54 18 52 1 55 19 53 1 56 20 54 1 57 21 55 1 58 22 56 1 59 23 57 1 60 24 58 1 61 25 59 1 62 26 60 1 63 28 61 1 64 30 62 1 65 31 63 1 66 31 64 1 67 33 65 1 68 35 66 1 69 35 67 1 70 35 68 1 71 36 69 1 72 39 70 1 73 41 71 1 74 41 72 1 @SUBSTRUCTURE 1 noname 1