@MOLECULE DB02524 63 67 1 SMALL USER_CHARGES @ATOM 1 P1 6.2327 2.6766 6.9593 P 1 noname 0.1090 2 O1 6.1278 2.2916 8.3756 O.2 1 noname -0.1763 3 O2 7.4369 3.7264 6.8535 O.3 1 noname -0.0201 4 O3 6.4189 1.3262 6.1278 O.3 1 noname -0.0210 5 O4 4.8465 3.3662 6.6289 O.3 1 noname -0.1517 6 P2 7.5757 4.7041 5.5847 P 1 noname 0.0686 7 P3 7.1608 1.2983 4.7785 P 1 noname 0.0637 8 O5 8.4686 5.8161 5.8699 O.2 1 noname -0.1855 9 O6 6.1291 5.2530 5.2113 O.3 1 noname -0.1455 10 O7 8.2194 3.8984 4.3816 O.3 1 noname -0.1575 11 O8 7.1720 -0.0469 4.2647 O.2 1 noname -0.1869 12 O9 6.4428 2.2237 3.7786 O.3 1 noname -0.1584 13 O10 8.6086 1.7834 4.9785 O.3 1 noname -0.1584 14 C1 6.1670 5.7873 3.9022 C.3 1 noname 0.0915 15 C2 4.8239 6.3831 3.5349 C.3 1 noname 0.1134 16 O11 4.4761 7.3698 4.5077 O.3 1 noname -0.3483 17 C3 5.0408 7.0813 2.1895 C.3 1 noname 0.1209 18 C4 3.6154 8.2117 3.7611 C.3 1 noname 0.1594 19 O12 4.4050 6.4613 1.0648 O.3 1 noname -0.3303 20 C5 4.3421 8.3928 2.4219 C.3 1 noname 0.1339 21 N1 3.3264 9.4373 4.4181 N.3 1 noname 0.0257 22 C6 3.2194 7.2324 0.7744 C.3 1 noname 0.2683 23 O13 3.4239 8.5313 1.3652 O.3 1 noname -0.3287 24 C7 4.1802 10.4234 4.7308 C.2 1 noname 0.1238 25 C8 2.0973 9.8016 4.8414 C.2 1 noname -0.0362 26 C9 1.9535 6.6300 1.2906 C.2 1 noname 0.1699 27 C10 3.0397 7.6196 -0.6451 C.2 1 noname 0.1699 28 N2 5.5202 10.5540 4.5078 N.2 1 noname -0.2441 29 C11 3.4336 11.4053 5.3691 C.2 1 noname 0.0254 30 N3 2.1523 11.0155 5.4326 N.2 1 noname -0.2172 31 N4 1.9257 5.5764 2.0743 N.2 1 noname 0.0170 32 C12 0.8076 7.2286 0.8913 C.2 1 noname 0.0997 33 N5 3.9843 7.4709 -1.5332 N.2 1 noname 0.0170 34 C13 1.8485 8.1800 -0.9679 C.2 1 noname 0.0997 35 C14 6.1898 11.6697 4.9159 C.2 1 noname 0.0503 36 C15 4.1308 12.5521 5.7975 C.2 1 noname 0.0729 37 O14 1.1077 5.4207 2.8923 O.2 1 noname -0.1400 38 O15 2.7775 4.6364 2.0040 O.3 1 noname -0.1400 39 C16 0.8241 8.2483 -0.0375 C.2 1 noname 0.0976 40 O16 5.1178 7.5210 -1.2632 O.2 1 noname -0.1400 41 O17 3.7284 7.2444 -2.7530 O.3 1 noname -0.1400 42 N6 5.4755 12.6444 5.5558 N.2 1 noname -0.2575 43 N7 3.5025 13.5488 6.4351 N.3 1 noname -0.1031 44 N8 -0.0379 9.2074 -0.0061 N.2 1 noname -0.1097 45 O18 -0.0096 10.1832 -0.8154 O.3 1 noname -0.1730 46 O19 -0.9657 9.2803 0.8604 O.3 1 noname -0.1910 47 H1 4.3972 3.5897 7.4473 H 1 noname 0.2283 48 H2 8.1323 2.9564 4.5444 H 1 noname 0.2283 49 H3 5.9334 2.8803 4.2593 H 1 noname 0.2283 50 H4 8.7980 1.8469 5.9175 H 1 noname 0.2283 51 H5 6.8915 6.6006 3.9435 H 1 noname 0.0605 52 H6 6.3425 4.9338 3.2473 H 1 noname 0.0605 53 H7 4.0131 5.6547 3.5383 H 1 noname 0.0657 54 H8 6.0871 7.0857 1.8841 H 1 noname 0.0662 55 H9 2.6169 7.7773 3.7115 H 1 noname 0.0853 56 H10 4.9661 9.2859 2.3887 H 1 noname 0.0679 57 H11 1.1937 9.2036 4.7232 H 1 noname 0.1016 58 H12 -0.1344 6.8873 1.3204 H 1 noname 0.0670 59 H13 1.7144 8.5753 -1.9748 H 1 noname 0.0670 60 H14 7.2594 11.7786 4.7367 H 1 noname 0.1062 61 H15 4.0055 14.3910 6.6755 H 1 noname 0.1258 62 H16 2.5257 13.4581 6.6755 H 1 noname 0.1258 63 H17 0.0143 11.0069 -0.3229 H 1 noname 0.2497 @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 15 14 1 15 15 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 17 20 1 20 18 21 1 21 18 20 1 22 19 22 1 23 20 23 1 24 21 24 1 25 21 25 1 26 22 26 1 27 22 27 1 28 22 23 1 29 24 28 2 30 24 29 1 31 25 30 2 32 26 31 1 33 26 32 2 34 27 33 1 35 27 34 2 36 28 35 1 37 29 36 2 38 29 30 1 39 31 37 2 40 31 38 1 41 32 39 1 42 33 40 2 43 33 41 1 44 34 39 1 45 35 42 2 46 36 43 1 47 36 42 1 48 39 44 2 49 44 45 1 50 44 46 1 51 5 47 1 52 10 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 14 52 1 57 15 53 1 58 17 54 1 59 18 55 1 60 20 56 1 61 25 57 1 62 32 58 1 63 34 59 1 64 35 60 1 65 43 61 1 66 43 62 1 67 45 63 1 @SUBSTRUCTURE 1 noname 1