@MOLECULE DB01392 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 6.1684 -0.8250 3.1311 O.2 1 noname -0.2524 2 C1 6.7816 -1.4820 2.2623 C.2 1 noname 0.1420 3 O2 7.8726 -2.2000 2.6041 O.3 1 noname -0.2079 4 C2 6.2915 -1.4723 0.7984 C.3 1 noname 0.0742 5 C3 7.9829 -2.7453 3.9106 C.3 1 noname 0.0453 6 C4 7.4309 -0.9021 -0.1361 C.3 1 noname 0.0666 7 C5 5.7921 -2.8564 0.2370 C.3 1 noname -0.0208 8 O3 8.6618 -1.5993 0.0668 O.3 1 noname -0.3921 9 C6 7.0882 -0.9219 -1.6710 C.3 1 noname -0.0259 10 C7 5.1652 -2.5928 -1.1972 C.3 1 noname -0.0247 11 C8 4.9628 -3.7768 1.2055 C.3 1 noname -0.0280 12 C9 6.3333 -2.2015 -2.1597 C.3 1 noname -0.0464 13 C10 4.3207 -3.7958 -1.7245 C.3 1 noname 0.0020 14 C11 4.5037 -5.0080 0.3958 C.3 1 noname 0.0485 15 N1 3.5386 -4.4212 -0.6079 N.3 1 noname -0.2943 16 C12 3.9708 -6.1406 1.1996 C.2 1 noname -0.1109 17 C13 2.4666 -5.3084 -1.1312 C.3 1 noname 0.0030 18 N2 4.6264 -6.8917 2.1189 N.3 1 noname -0.0790 19 C14 2.7019 -6.6757 0.9435 C.2 1 noname -0.0255 20 C15 1.7178 -6.1194 -0.0343 C.3 1 noname 0.0258 21 C16 3.8107 -7.9012 2.4704 C.2 1 noname -0.0876 22 C17 2.6063 -7.8361 1.7130 C.2 1 noname -0.0298 23 C18 4.0189 -8.9281 3.4446 C.2 1 noname -0.0438 24 C19 1.5701 -8.8056 1.8396 C.2 1 noname -0.0395 25 C20 2.9882 -9.9141 3.5564 C.2 1 noname -0.0511 26 C21 1.8035 -9.8562 2.7832 C.2 1 noname -0.0540 27 H1 5.4108 -0.8305 0.8234 H 1 noname 0.0439 28 H2 7.9780 -3.8337 3.8516 H 1 noname 0.0536 29 H3 8.9146 -2.4104 4.3665 H 1 noname 0.0536 30 H4 7.1410 -2.4104 4.5164 H 1 noname 0.0536 31 H5 7.6305 0.1218 0.1799 H 1 noname 0.0608 32 H6 6.6572 -3.5139 0.1506 H 1 noname 0.0316 33 H7 8.8256 -1.6920 1.0082 H 1 noname 0.2104 34 H8 6.3948 -0.0961 -1.8295 H 1 noname 0.0293 35 H9 8.0479 -0.9347 -2.1877 H 1 noname 0.0293 36 H10 4.4439 -1.7767 -1.1551 H 1 noname 0.0319 37 H11 5.6435 -4.1401 1.9755 H 1 noname 0.0289 38 H12 4.0631 -3.2298 1.4873 H 1 noname 0.0289 39 H13 5.8698 -1.9380 -3.1104 H 1 noname 0.0271 40 H14 7.0539 -3.0179 -2.1125 H 1 noname 0.0271 41 H15 3.5809 -3.3929 -2.4161 H 1 noname 0.0433 42 H16 5.0216 -4.5600 -2.0605 H 1 noname 0.0433 43 H17 5.3209 -5.5468 -0.0838 H 1 noname 0.0531 44 H18 1.7349 -4.6322 -1.5733 H 1 noname 0.0434 45 H19 2.9853 -6.0348 -1.7568 H 1 noname 0.0434 46 H20 5.5563 -6.7284 2.4778 H 1 noname 0.1525 47 H21 1.1009 -5.4172 0.5265 H 1 noname 0.0330 48 H22 1.2587 -6.9799 -0.5212 H 1 noname 0.0330 49 H23 4.9132 -8.9575 4.0670 H 1 noname 0.0642 50 H24 0.6549 -8.7472 1.2505 H 1 noname 0.0629 51 H25 3.1101 -10.7403 4.2568 H 1 noname 0.0623 52 H26 1.0551 -10.6372 2.9172 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 9 12 1 12 10 13 1 13 10 12 1 14 11 14 1 15 13 15 1 16 14 16 1 17 14 15 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 19 20 1 25 21 23 1 26 21 22 2 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 4 27 1 32 5 28 1 33 5 29 1 34 5 30 1 35 6 31 1 36 7 32 1 37 8 33 1 38 9 34 1 39 9 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 14 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 20 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 26 52 1 @SUBSTRUCTURE 1 noname 1