@MOLECULE DB06777 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 4.7028 -1.4694 -3.5693 O.2 1 noname -0.2559 2 C1 4.7604 -1.4436 -2.3209 C.2 1 noname 0.1348 3 O2 4.6820 -2.5933 -1.6177 O.3 1 noname -0.2189 4 C2 4.9123 -0.1701 -1.6233 C.3 1 noname 0.0337 5 C3 3.7180 0.0470 -0.6920 C.3 1 noname -0.0411 6 C4 3.8772 1.3816 0.0390 C.3 1 noname -0.0404 7 C5 2.6717 1.6007 0.9791 C.3 1 noname -0.0331 8 C6 3.9403 2.5185 -0.9829 C.3 1 noname -0.0622 9 C7 2.5886 2.8889 1.8424 C.3 1 noname -0.0262 10 C8 2.4183 0.4060 1.9212 C.3 1 noname -0.0493 11 C9 1.3378 2.4144 2.6578 C.3 1 noname -0.0301 12 C10 2.1257 4.0981 0.9788 C.3 1 noname -0.0470 13 C11 3.8917 3.2564 2.6681 C.3 1 noname -0.0591 14 C12 1.6240 0.9723 3.1136 C.3 1 noname -0.0492 15 C13 0.8721 3.4592 3.6973 C.3 1 noname -0.0085 16 C14 1.5789 5.2877 1.8129 C.3 1 noname -0.0490 17 C15 -0.3506 3.1179 4.5936 C.3 1 noname 0.0578 18 C16 0.7516 4.9379 3.1235 C.3 1 noname -0.0301 19 O3 -1.6104 3.1824 3.9364 O.3 1 noname -0.3927 20 C17 -0.4174 4.0768 5.8039 C.3 1 noname -0.0232 21 C18 0.8294 5.9744 4.3414 C.3 1 noname -0.0262 22 C19 -0.2099 5.6046 5.5044 C.3 1 noname -0.0308 23 C20 0.7085 7.4738 3.8775 C.3 1 noname -0.0448 24 C21 2.2406 5.9872 5.0091 C.3 1 noname -0.0591 25 C22 -1.5828 6.3385 5.3876 C.3 1 noname -0.0235 26 C23 -0.1102 8.4648 4.7572 C.3 1 noname -0.0264 27 C24 -1.4244 7.8884 5.3445 C.3 1 noname 0.0544 28 O4 -2.5353 8.4591 4.6687 O.3 1 noname -0.3930 29 H1 4.6955 -2.3954 -0.6784 H 1 noname 0.2213 30 H2 5.8009 -0.2736 -1.0005 H 1 noname 0.0372 31 H3 4.8734 0.6001 -2.3936 H 1 noname 0.0372 32 H4 2.8367 0.1391 -1.3268 H 1 noname 0.0275 33 H5 3.7642 -0.7346 0.0663 H 1 noname 0.0275 34 H6 4.8017 1.3663 0.6163 H 1 noname 0.0303 35 H7 1.9032 1.7116 0.2140 H 1 noname 0.0311 36 H8 3.9933 3.4738 -0.4608 H 1 noname 0.0233 37 H9 4.8249 2.3965 -1.6080 H 1 noname 0.0233 38 H10 3.0477 2.4951 -1.6080 H 1 noname 0.0233 39 H11 1.7684 -0.2945 1.3968 H 1 noname 0.0270 40 H12 3.3854 0.0740 2.2989 H 1 noname 0.0270 41 H13 0.4193 2.3482 2.0746 H 1 noname 0.0312 42 H14 3.0214 4.4706 0.4817 H 1 noname 0.0272 43 H15 1.2839 3.7381 0.3873 H 1 noname 0.0272 44 H16 3.6753 3.1953 3.7347 H 1 noname 0.0236 45 H17 4.6893 2.5566 2.4186 H 1 noname 0.0236 46 H18 4.2062 4.2697 2.4186 H 1 noname 0.0236 47 H19 0.6754 0.4392 3.1775 H 1 noname 0.0270 48 H20 2.2862 1.0120 3.9785 H 1 noname 0.0270 49 H21 1.7134 3.3704 4.3847 H 1 noname 0.0335 50 H22 2.4691 5.8121 2.1601 H 1 noname 0.0270 51 H23 0.8756 5.7892 1.1481 H 1 noname 0.0270 52 H24 -0.2702 2.0637 4.8588 H 1 noname 0.0603 53 H25 -0.2320 5.0264 2.6621 H 1 noname 0.0312 54 H26 -2.3114 3.2183 4.5912 H 1 noname 0.2104 55 H27 -1.4382 3.9879 6.1756 H 1 noname 0.0296 56 H28 0.4206 3.7868 6.4377 H 1 noname 0.0296 57 H29 0.2828 5.9907 6.3967 H 1 noname 0.0310 58 H30 1.7271 7.8606 3.9050 H 1 noname 0.0273 59 H31 0.1660 7.4338 2.9329 H 1 noname 0.0273 60 H32 2.1296 5.9862 6.0934 H 1 noname 0.0236 61 H33 2.7968 5.1023 4.7000 H 1 noname 0.0236 62 H34 2.7807 6.8822 4.7000 H 1 noname 0.0236 63 H35 -2.0007 6.0499 4.4232 H 1 noname 0.0296 64 H36 -2.1260 6.1151 6.3058 H 1 noname 0.0296 65 H37 0.5213 8.6852 5.6178 H 1 noname 0.0293 66 H38 -0.4182 9.2676 4.0873 H 1 noname 0.0293 67 H39 -1.4625 8.2297 6.3790 H 1 noname 0.0600 68 H40 -3.1687 8.7846 5.3125 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 9 11 1 11 9 12 1 12 9 13 1 13 10 14 1 14 15 11 1 15 11 14 1 16 12 16 1 17 15 17 1 18 15 18 1 19 18 16 1 20 17 19 1 21 17 20 1 22 18 21 1 23 22 20 1 24 21 23 1 25 21 24 1 26 21 22 1 27 22 25 1 28 23 26 1 29 25 27 1 30 26 27 1 31 27 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 8 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 17 52 1 56 18 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 24 62 1 66 25 63 1 67 25 64 1 68 26 65 1 69 26 66 1 70 27 67 1 71 28 68 1 @SUBSTRUCTURE 1 noname 1