@MOLECULE DB07307 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.0578 4.7961 0.8409 O.2 1 noname -0.2963 2 C1 6.2535 3.6720 0.3302 C.2 1 noname 0.0104 3 N1 7.3949 3.4240 -0.3265 N.3 1 noname -0.0759 4 C2 5.2871 2.6794 0.4436 C.2 1 noname -0.0176 5 C3 8.3752 4.4310 -0.4416 C.3 1 noname 0.0144 6 C4 5.1571 1.7189 -0.5527 C.2 1 noname -0.0057 7 C5 4.4508 2.6472 1.5534 C.2 1 noname -0.0181 8 C6 9.5695 3.8921 -1.2316 C.3 1 noname -0.0358 9 C7 8.5503 4.8064 -1.9144 C.3 1 noname -0.0358 10 C8 4.1908 0.7263 -0.4393 C.2 1 noname -0.0319 11 C9 3.4844 1.6545 1.6668 C.2 1 noname -0.0481 12 C10 4.0607 -0.2342 -1.4357 C.2 1 noname -0.0211 13 C11 3.3544 0.6941 0.6704 C.2 1 noname -0.0275 14 C12 3.0667 -1.2435 -1.3047 C.2 1 noname -0.0134 15 C13 4.9277 -0.1872 -2.5695 C.2 1 noname -0.0312 16 C14 2.3394 -0.3486 0.7896 C.3 1 noname 0.0046 17 C15 2.9566 -2.2166 -2.3438 C.2 1 noname 0.0104 18 C16 4.8306 -1.1517 -3.6160 C.2 1 noname -0.0186 19 C17 3.8384 -2.1714 -3.5002 C.2 1 noname -0.0037 20 C18 1.9705 -3.2237 -2.2210 C.2 1 noname 0.0338 21 C19 3.7164 -3.1437 -4.5220 C.2 1 noname 0.0571 22 N2 1.9326 -4.1120 -3.2557 N.2 1 noname -0.1836 23 N3 2.7339 -4.0726 -4.3085 N.2 1 noname -0.1823 24 C20 4.5282 -3.1542 -5.6503 C.2 1 noname -0.0349 25 C21 4.3589 -4.1363 -6.6192 C.2 1 noname -0.0273 26 C22 5.5093 -2.1825 -5.8096 C.2 1 noname -0.0316 27 C23 5.1707 -4.1468 -7.7475 C.2 1 noname -0.0582 28 C24 3.3283 -5.1569 -6.4518 C.3 1 noname 0.0045 29 C25 6.3211 -2.1930 -6.9379 C.2 1 noname -0.0617 30 C26 6.1518 -3.1751 -7.9068 C.2 1 noname -0.0496 31 H1 7.5131 2.5031 -0.7240 H 1 noname 0.1316 32 H2 8.2039 4.9460 0.5037 H 1 noname 0.0469 33 H3 5.8130 1.7442 -1.4230 H 1 noname 0.0637 34 H4 4.5528 3.4003 2.3347 H 1 noname 0.0630 35 H5 10.5324 4.3480 -1.0009 H 1 noname 0.0283 36 H6 9.5171 2.8386 -1.5063 H 1 noname 0.0283 37 H7 7.8691 4.3169 -2.6105 H 1 noname 0.0283 38 H8 8.8843 5.8263 -2.1051 H 1 noname 0.0283 39 H9 2.8286 1.6293 2.5370 H 1 noname 0.0625 40 H10 2.4099 -1.2705 -0.4352 H 1 noname 0.0636 41 H11 5.6783 0.6002 -2.6375 H 1 noname 0.0629 42 H12 2.1453 -0.5480 1.8434 H 1 noname 0.0280 43 H13 1.4198 -0.0173 0.3071 H 1 noname 0.0280 44 H14 2.6952 -1.2589 0.3071 H 1 noname 0.0280 45 H15 5.4951 -1.1108 -4.4790 H 1 noname 0.0630 46 H16 1.2820 -3.3099 -1.3804 H 1 noname 0.0865 47 H17 5.6421 -1.4123 -5.0498 H 1 noname 0.0629 48 H18 5.0379 -4.9170 -8.5073 H 1 noname 0.0625 49 H19 3.1556 -5.3280 -5.3893 H 1 noname 0.0280 50 H20 2.4038 -4.8200 -6.9206 H 1 noname 0.0280 51 H21 3.6563 -6.0847 -6.9206 H 1 noname 0.0280 52 H22 7.0904 -1.4310 -7.0628 H 1 noname 0.0622 53 H23 6.7883 -3.1833 -8.7916 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 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 9 1 12 10 12 1 13 10 13 2 14 11 13 1 15 12 14 2 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 2 20 17 19 1 21 17 20 2 22 18 19 1 23 19 21 2 24 20 22 1 25 21 23 1 26 21 24 1 27 22 23 2 28 24 25 2 29 24 26 1 30 25 27 1 31 25 28 1 32 26 29 2 33 27 30 2 34 29 30 1 35 3 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 8 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 11 39 1 44 14 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 16 44 1 49 18 45 1 50 20 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1