@MOLECULE DB03020 71 75 1 SMALL USER_CHARGES @ATOM 1 P1 9.7140 0.7438 4.2291 P 1 noname 0.0671 2 O1 8.3856 0.1261 4.2171 O.2 1 noname -0.1856 3 O2 10.8978 -0.3116 4.4742 O.3 1 noname -0.0270 4 O3 9.7666 1.7866 5.4221 O.3 1 noname -0.1456 5 O4 9.9228 1.5730 2.8898 O.3 1 noname -0.1575 6 P2 10.9724 -1.6569 3.6230 P 1 noname 0.0671 7 C1 11.0505 2.4073 5.4013 C.3 1 noname 0.0915 8 O5 11.8027 -2.6034 4.3903 O.2 1 noname -0.1856 9 O6 11.6718 -1.5408 2.1916 O.3 1 noname -0.1456 10 O7 9.5339 -2.3068 3.4738 O.3 1 noname -0.1575 11 C2 11.0280 3.6004 6.3391 C.3 1 noname 0.1130 12 C3 11.5159 -0.3165 1.4826 C.3 1 noname 0.0914 13 O8 10.6012 3.1316 7.6059 O.3 1 noname -0.3483 14 C4 12.4300 4.1850 6.4939 C.3 1 noname 0.1127 15 C5 12.2266 -0.3771 0.1397 C.3 1 noname 0.1114 16 C6 11.0789 4.1340 8.4845 C.3 1 noname 0.1590 17 O9 12.5292 5.4004 5.7578 O.3 1 noname -0.3873 18 C7 12.5289 4.3604 8.0124 C.3 1 noname 0.1258 19 O10 12.0526 0.8351 -0.5774 O.3 1 noname -0.3620 20 C8 13.7345 -0.5785 0.2308 C.3 1 noname 0.1113 21 N1 10.8178 3.7097 9.8295 N.3 1 noname 0.0257 22 O11 13.0004 5.6342 8.4272 O.3 1 noname -0.3857 23 C9 12.9226 0.6260 -1.6900 C.3 1 noname 0.1132 24 O12 14.0357 -1.9541 0.4055 O.3 1 noname -0.3874 25 C10 14.1488 -0.1249 -1.1507 C.3 1 noname 0.1130 26 C11 9.5784 3.4408 10.3027 C.2 1 noname 0.1238 27 C12 11.6926 3.4896 10.8387 C.2 1 noname -0.0362 28 C13 13.3041 1.9232 -2.2291 C.2 1 noname 0.0058 29 O13 14.4306 -1.2115 -1.9940 O.3 1 noname -0.3871 30 N2 8.3532 3.4952 9.7055 N.2 1 noname -0.2441 31 C14 9.7552 3.0425 11.6317 C.2 1 noname 0.0254 32 N3 11.0468 3.0804 11.9509 N.2 1 noname -0.2172 33 C15 12.9514 2.2510 -3.5763 C.2 1 noname 0.0199 34 C16 14.0322 2.8603 -1.4112 C.2 1 noname 0.0065 35 C17 7.2374 3.1463 10.4249 C.2 1 noname 0.0503 36 C18 8.6047 2.6821 12.3724 C.2 1 noname 0.0729 37 N4 13.3565 3.4899 -4.0343 N.2 1 noname -0.2393 38 C19 14.4448 4.1252 -1.9194 C.2 1 noname 0.0202 39 N5 7.3971 2.7513 11.7305 N.2 1 noname -0.2575 40 N6 8.6933 2.2890 13.6504 N.3 1 noname -0.1031 41 C20 14.0740 4.4035 -3.2599 C.2 1 noname 0.0315 42 C21 15.1504 5.0110 -1.1664 C.2 1 noname 0.0063 43 O14 15.9649 4.5743 -0.2239 O.3 1 noname -0.2610 44 N7 15.0252 6.2633 -1.3708 N.2 1 noname -0.2367 45 H1 10.0376 0.9680 2.1534 H 1 noname 0.2283 46 H2 11.7442 1.6719 5.8087 H 1 noname 0.0605 47 H3 11.1855 2.7798 4.3858 H 1 noname 0.0605 48 H4 9.1660 -2.4730 4.3448 H 1 noname 0.2283 49 H5 10.3246 4.3600 5.9980 H 1 noname 0.0657 50 H6 10.4469 -0.2309 1.2875 H 1 noname 0.0605 51 H7 12.0208 0.4344 2.0903 H 1 noname 0.0605 52 H8 13.2611 3.6285 6.0608 H 1 noname 0.0657 53 H9 11.7521 -1.1928 -0.4059 H 1 noname 0.0656 54 H10 10.5233 5.0717 8.4888 H 1 noname 0.0853 55 H11 12.5895 6.1397 6.3673 H 1 noname 0.2106 56 H12 13.3000 3.7365 8.4643 H 1 noname 0.0674 57 H13 14.2478 -0.1117 1.0715 H 1 noname 0.0657 58 H14 13.0148 5.6733 9.3863 H 1 noname 0.2107 59 H15 12.3985 0.0892 -2.4808 H 1 noname 0.0684 60 H16 14.0798 -2.1555 1.3431 H 1 noname 0.2106 61 H17 15.0913 0.4226 -1.1500 H 1 noname 0.0659 62 H18 12.7719 3.6239 10.7656 H 1 noname 0.1016 63 H19 14.6313 -1.9854 -1.4626 H 1 noname 0.2107 64 H20 12.3938 1.5807 -4.2305 H 1 noname 0.0843 65 H21 14.2776 2.6054 -0.3802 H 1 noname 0.0635 66 H22 6.2476 3.1820 9.9699 H 1 noname 0.1062 67 H23 9.5993 2.1408 14.0715 H 1 noname 0.1258 68 H24 7.8541 2.1408 14.1925 H 1 noname 0.1258 69 H25 14.3509 5.3558 -3.7122 H 1 noname 0.0847 70 H26 15.9665 3.6143 -0.2219 H 1 noname 0.2199 71 H27 14.9769 6.7458 -0.4848 H 1 noname 0.1898 @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 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 1 27 21 27 1 28 23 28 1 29 23 25 1 30 25 29 1 31 26 30 2 32 26 31 1 33 27 32 2 34 28 33 2 35 28 34 1 36 30 35 1 37 31 36 2 38 31 32 1 39 33 37 1 40 34 38 2 41 35 39 2 42 36 40 1 43 36 39 1 44 37 41 2 45 38 42 1 46 38 41 1 47 42 43 1 48 42 44 2 49 5 45 1 50 7 46 1 51 7 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 12 51 1 56 14 52 1 57 15 53 1 58 16 54 1 59 17 55 1 60 18 56 1 61 20 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 25 61 1 66 27 62 1 67 29 63 1 68 33 64 1 69 34 65 1 70 35 66 1 71 40 67 1 72 40 68 1 73 41 69 1 74 43 70 1 75 44 71 1 @SUBSTRUCTURE 1 noname 1