@MOLECULE DB07536 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6262 12.7371 -7.9766 O.2 1 noname -0.2957 2 C1 -2.8689 11.8063 -7.6266 C.2 1 noname 0.0128 3 N1 -2.6807 10.7553 -8.4363 N.3 1 noname -0.0681 4 C2 -2.2219 11.8614 -6.3976 C.2 1 noname -0.0159 5 C3 -2.7637 10.9186 -9.8344 C.3 1 noname 0.1158 6 C4 -1.3623 10.7853 -6.0216 C.2 1 noname -0.0113 7 C5 -2.4394 12.9920 -5.5537 C.2 1 noname -0.0113 8 C6 -2.5224 9.6363 -10.4894 C.2 1 noname 0.0927 9 C7 -1.7125 11.9313 -10.2929 C.3 1 noname 0.0756 10 C8 -0.6968 10.8366 -4.7642 C.2 1 noname -0.0248 11 C9 -1.7791 13.0534 -4.2943 C.2 1 noname -0.0248 12 O2 -3.4021 9.1327 -11.2207 O.2 1 noname -0.2754 13 N2 -1.3577 8.9993 -10.3065 N.3 1 noname 0.0174 14 O3 -1.7961 12.0958 -11.7008 O.3 1 noname -0.3911 15 C10 -0.3182 11.4230 -9.9207 C.3 1 noname -0.0369 16 C11 -0.9143 11.9728 -3.9158 C.2 1 noname -0.0066 17 O4 -1.1428 7.8575 -10.8897 O.3 1 noname -0.3184 18 C12 -0.3248 12.0282 -2.7824 C.1 1 noname -0.0306 19 C13 0.2145 12.0847 -1.7198 C.1 1 noname -0.0339 20 C14 0.8073 12.1099 -0.5818 C.2 1 noname -0.0223 21 C15 2.1459 12.6138 -0.5587 C.2 1 noname -0.0368 22 C16 0.1250 11.5602 0.5314 C.2 1 noname -0.0368 23 C17 2.8382 12.5605 0.6667 C.2 1 noname -0.0469 24 C18 0.8126 11.5288 1.7750 C.2 1 noname -0.0469 25 C19 2.1407 12.0511 1.8234 C.2 1 noname -0.0520 26 C20 2.7489 12.1988 3.1442 C.3 1 noname 0.0236 27 N3 2.4191 13.5217 3.7526 N.3 1 noname -0.2944 28 C21 2.7681 13.5329 5.2142 C.3 1 noname 0.0222 29 C22 2.8291 14.7311 2.9510 C.3 1 noname 0.0222 30 C23 3.4254 14.8594 5.7577 C.3 1 noname 0.0595 31 C24 4.2241 15.2835 3.3716 C.3 1 noname 0.0595 32 O5 4.2607 15.5942 4.7995 O.3 1 noname -0.3786 33 H1 -2.4816 9.8642 -8.0046 H 1 noname 0.1322 34 H2 -3.7838 11.2396 -10.0454 H 1 noname 0.0594 35 H3 -1.2157 9.9345 -6.6870 H 1 noname 0.0631 36 H4 -3.1018 13.7988 -5.8672 H 1 noname 0.0631 37 H5 -1.9014 12.9191 -9.8725 H 1 noname 0.0619 38 H6 -0.0365 10.0251 -4.4582 H 1 noname 0.0635 39 H7 -1.9320 13.9080 -3.6351 H 1 noname 0.0635 40 H8 -0.6313 9.3853 -9.7205 H 1 noname 0.1641 41 H9 -1.8212 11.2339 -12.1228 H 1 noname 0.2105 42 H10 -0.2220 11.3879 -8.8355 H 1 noname 0.0257 43 H11 -0.1745 10.4233 -10.3307 H 1 noname 0.0257 44 H12 0.4351 12.0956 -10.3307 H 1 noname 0.0257 45 H13 -1.0148 7.1774 -10.2243 H 1 noname 0.2380 46 H14 2.6237 13.0257 -1.4476 H 1 noname 0.0635 47 H15 -0.8904 11.1759 0.4347 H 1 noname 0.0635 48 H16 3.8727 12.9000 0.7179 H 1 noname 0.0626 49 H17 0.3359 11.1168 2.6645 H 1 noname 0.0626 50 H18 2.2858 11.4393 3.7742 H 1 noname 0.0481 51 H19 3.8266 12.1883 2.9809 H 1 noname 0.0481 52 H20 1.8087 13.4357 5.7224 H 1 noname 0.0454 53 H21 3.5217 12.7523 5.3186 H 1 noname 0.0454 54 H22 2.9277 14.3799 1.9239 H 1 noname 0.0454 55 H23 2.0995 15.5032 3.1953 H 1 noname 0.0454 56 H24 2.6101 15.5482 5.9789 H 1 noname 0.0579 57 H25 4.1212 14.5678 6.5444 H 1 noname 0.0579 58 H26 4.9500 14.4821 3.2340 H 1 noname 0.0579 59 H27 4.3651 16.2391 2.8666 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 2 16 11 16 1 17 13 17 1 18 16 18 1 19 18 19 3 20 19 20 1 21 20 21 2 22 20 22 1 23 21 23 1 24 22 24 2 25 23 25 2 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 27 29 1 31 28 30 1 32 29 31 1 33 30 32 1 34 31 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 9 37 1 40 10 38 1 41 11 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 15 44 1 47 17 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 26 50 1 53 26 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 30 56 1 59 30 57 1 60 31 58 1 61 31 59 1 @SUBSTRUCTURE 1 noname 1