@MOLECULE DB02607 42 44 1 SMALL USER_CHARGES @ATOM 1 P1 8.7031 -0.8293 1.7554 P 1 noname 0.0187 2 O1 9.0349 -1.3306 3.0640 O.2 1 noname -0.2281 3 O2 7.7927 -1.8404 1.0340 O.3 1 noname -0.1926 4 O3 9.9941 -0.6282 0.9402 O.3 1 noname -0.1926 5 C1 7.9152 0.6129 1.9024 C.3 1 noname 0.1407 6 C2 7.5788 1.1212 0.5757 C.2 1 noname 0.1478 7 O4 6.3841 1.3220 0.2678 O.2 1 noname -0.2492 8 O5 8.5580 1.3742 -0.3185 O.3 1 noname -0.2013 9 C3 8.2309 1.8685 -1.6088 C.3 1 noname 0.0854 10 C4 9.5134 2.0683 -2.4187 C.3 1 noname 0.1126 11 O6 10.1853 0.8385 -2.5441 O.3 1 noname -0.3483 12 C5 9.1568 2.5325 -3.8326 C.3 1 noname 0.1127 13 C6 10.9756 1.0350 -3.7041 C.3 1 noname 0.1590 14 O7 9.5389 3.8904 -3.9954 O.3 1 noname -0.3873 15 C7 10.0203 1.6500 -4.7294 C.3 1 noname 0.1258 16 N1 11.6610 -0.1693 -4.0572 N.3 1 noname 0.0257 17 O8 10.7544 2.4657 -5.6306 O.3 1 noname -0.3857 18 C8 12.5012 -0.8377 -3.2354 C.2 1 noname 0.1238 19 C9 11.5902 -0.8889 -5.2178 C.2 1 noname -0.0362 20 N2 12.9420 -0.5698 -1.9687 N.2 1 noname -0.2441 21 C10 12.8778 -1.9910 -3.9392 C.2 1 noname 0.0254 22 N3 12.3324 -2.0072 -5.1502 N.2 1 noname -0.2172 23 C11 13.7678 -1.4745 -1.3454 C.2 1 noname 0.0503 24 C12 13.7186 -2.9171 -3.2924 C.2 1 noname 0.0729 25 N4 14.1202 -2.6166 -2.0233 N.2 1 noname -0.2575 26 N5 14.1084 -4.0470 -3.8982 N.3 1 noname -0.1031 27 H1 7.3198 -2.3656 1.6838 H 1 noname 0.2259 28 H2 10.7357 -0.5127 1.5387 H 1 noname 0.2259 29 H3 6.9523 0.4404 2.3833 H 1 noname 0.0526 30 H4 8.6050 1.3504 2.3129 H 1 noname 0.0526 31 H5 7.6508 1.0778 -2.0846 H 1 noname 0.0601 32 H6 7.7822 2.8474 -1.4401 H 1 noname 0.0601 33 H7 10.1942 2.7475 -1.9056 H 1 noname 0.0657 34 H8 8.0925 2.5250 -4.0678 H 1 noname 0.0657 35 H9 11.8396 1.6754 -3.5262 H 1 noname 0.0853 36 H10 9.6532 4.2963 -3.1329 H 1 noname 0.2106 37 H11 9.4915 0.9564 -5.3832 H 1 noname 0.0674 38 H12 11.3041 3.0765 -5.1343 H 1 noname 0.2107 39 H13 11.0095 -0.6041 -6.0952 H 1 noname 0.1016 40 H14 14.1351 -1.2904 -0.3358 H 1 noname 0.1062 41 H15 13.4284 -4.7580 -4.1265 H 1 noname 0.1258 42 H16 15.0821 -4.1876 -4.1265 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 10 9 1 10 10 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 12 15 1 15 13 16 1 16 13 15 1 17 15 17 1 18 16 18 1 19 16 19 1 20 18 20 2 21 18 21 1 22 19 22 2 23 20 23 1 24 21 24 2 25 21 22 1 26 23 25 2 27 24 26 1 28 24 25 1 29 3 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 17 38 1 41 19 39 1 42 23 40 1 43 26 41 1 44 26 42 1 @SUBSTRUCTURE 1 noname 1