@MOLECULE DB01564 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2195 -4.3336 0.9758 O.2 1 noname -0.3012 2 C1 -3.1600 -3.7234 1.2358 C.2 1 noname 0.0936 3 C2 -2.4282 -3.8602 2.4874 C.2 1 noname 0.0228 4 C3 -2.4673 -2.7274 0.2595 C.3 1 noname 0.0110 5 C4 -1.8445 -2.8087 3.1134 C.2 1 noname -0.0339 6 C5 -1.7926 -1.4967 0.9549 C.3 1 noname -0.0366 7 C6 -1.8992 -1.4173 2.5265 C.3 1 noname -0.0076 8 C7 -1.1215 -3.1736 4.3317 C.3 1 noname -0.0281 9 C8 -0.7436 -0.4869 3.0537 C.3 1 noname -0.0288 10 C9 -3.2565 -0.7412 2.8735 C.3 1 noname -0.0556 11 C10 -0.7821 -1.9910 5.2599 C.3 1 noname -0.0371 12 C11 -0.3079 -0.6833 4.5612 C.3 1 noname -0.0314 13 C12 -0.6655 1.0360 2.6662 C.3 1 noname -0.0487 14 C13 -1.9791 -1.6876 6.1701 C.3 1 noname -0.0619 15 C14 1.2329 -0.4142 4.5302 C.3 1 noname -0.0297 16 C15 0.7465 1.6406 2.9874 C.3 1 noname -0.0445 17 C16 1.5823 1.0352 4.1762 C.3 1 noname -0.0008 18 C17 2.2154 -0.6023 5.6981 C.3 1 noname -0.0468 19 C18 3.0291 0.6957 3.8070 C.3 1 noname 0.0677 20 C19 1.4562 1.8478 5.4664 C.3 1 noname -0.0566 21 C20 3.5175 -0.1511 4.9994 C.3 1 noname -0.0236 22 O2 3.7915 1.8914 3.7319 O.3 1 noname -0.3895 23 C21 3.0457 -0.1108 2.5070 C.3 1 noname -0.0355 24 H1 -2.3087 -4.8189 2.9921 H 1 noname 0.0659 25 H2 -1.6554 -3.2884 -0.2034 H 1 noname 0.0350 26 H3 -3.2674 -2.3179 -0.3570 H 1 noname 0.0350 27 H4 -0.7284 -1.6013 0.7437 H 1 noname 0.0280 28 H5 -2.3389 -0.6289 0.5853 H 1 noname 0.0280 29 H6 -1.8130 -3.8128 4.8807 H 1 noname 0.0315 30 H7 -0.1720 -3.5753 3.9779 H 1 noname 0.0315 31 H8 -0.0142 -0.9367 2.3800 H 1 noname 0.0314 32 H9 -3.3683 -0.6855 3.9563 H 1 noname 0.0239 33 H10 -3.2793 0.2644 2.4537 H 1 noname 0.0239 34 H11 -4.0729 -1.3288 2.4537 H 1 noname 0.0239 35 H12 0.0748 -2.3368 5.8381 H 1 noname 0.0306 36 H13 -0.8188 -0.0015 5.2410 H 1 noname 0.0311 37 H14 -0.7794 1.0839 1.5832 H 1 noname 0.0270 38 H15 -1.3741 1.5543 3.3122 H 1 noname 0.0270 39 H16 -1.6715 -1.7656 7.2129 H 1 noname 0.0233 40 H17 -2.3394 -0.6781 5.9721 H 1 noname 0.0233 41 H18 -2.7768 -2.4035 5.9721 H 1 noname 0.0233 42 H19 1.4054 -1.2336 3.8324 H 1 noname 0.0312 43 H20 1.3420 1.4380 2.0972 H 1 noname 0.0273 44 H21 0.5444 2.6695 3.2852 H 1 noname 0.0273 45 H22 1.9691 0.1116 6.4840 H 1 noname 0.0271 46 H23 2.2875 -1.6649 5.9300 H 1 noname 0.0271 47 H24 1.3731 1.1700 6.3160 H 1 noname 0.0237 48 H25 2.3385 2.4761 5.5878 H 1 noname 0.0237 49 H26 0.5670 2.4761 5.4145 H 1 noname 0.0237 50 H27 4.0532 0.5089 5.6816 H 1 noname 0.0296 51 H28 4.0094 -1.0383 4.6007 H 1 noname 0.0296 52 H29 3.9890 2.2012 4.6188 H 1 noname 0.2108 53 H30 3.0428 -1.1756 2.7399 H 1 noname 0.0260 54 H31 2.1632 0.1343 1.9160 H 1 noname 0.0260 55 H32 3.9430 0.1343 1.9388 H 1 noname 0.0260 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 12 9 1 13 9 13 1 14 11 14 1 15 11 12 1 16 12 15 1 17 13 16 1 18 15 17 1 19 15 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 19 21 1 27 3 24 1 28 4 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 18 45 1 49 18 46 1 50 20 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 23 55 1 @SUBSTRUCTURE 1 noname 1