@MOLECULE DB04596 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4796 8.8583 -8.6142 O.2 1 noname -0.2336 2 C1 -2.4186 8.5636 -7.8436 C.2 1 noname 0.1661 3 O2 -3.4836 9.3858 -7.7320 O.3 1 noname -0.2015 4 C2 -2.3600 7.2481 -7.0123 C.3 1 noname 0.2543 5 O3 -1.2352 7.1299 -6.0960 O.3 1 noname -0.3328 6 O4 -2.5364 6.0291 -7.7957 O.3 1 noname -0.3390 7 C3 -3.5730 7.3673 -6.0951 C.3 1 noname 0.0000 8 C4 -0.0249 6.8723 -6.8016 C.3 1 noname 0.1186 9 C5 -1.3735 5.6076 -8.5565 C.3 1 noname 0.0797 10 C6 1.2863 6.7548 -5.9671 C.3 1 noname 0.1138 11 C7 -0.0761 5.6169 -7.7322 C.3 1 noname 0.1132 12 O5 1.3835 7.8017 -5.0093 O.3 1 noname -0.3873 13 C8 2.5294 6.7965 -6.8900 C.3 1 noname 0.1334 14 O6 1.0347 5.7768 -8.6317 O.3 1 noname -0.3413 15 O7 2.7154 8.0671 -7.5161 O.3 1 noname -0.3849 16 C9 2.3245 5.6927 -7.9778 C.3 1 noname 0.1869 17 O8 3.3874 5.7637 -8.9266 O.3 1 noname -0.3404 18 C10 3.2482 4.7877 -9.9904 C.3 1 noname 0.1253 19 C11 3.1122 3.2618 -9.6034 C.3 1 noname 0.1747 20 C12 4.4300 5.1222 -10.9538 C.3 1 noname 0.1143 21 O9 3.9061 2.3754 -10.4342 O.3 1 noname -0.3333 22 C13 1.7087 2.8656 -9.6716 C.2 1 noname 0.1515 23 O10 3.9734 5.0739 -12.2976 O.3 1 noname -0.3873 24 C14 5.6764 4.2184 -10.7998 C.3 1 noname 0.1332 25 C15 5.3169 2.7076 -10.5934 C.3 1 noname 0.1843 26 O11 1.1314 2.4316 -8.6514 O.2 1 noname -0.2442 27 O12 1.0343 2.9679 -10.8366 O.3 1 noname -0.2098 28 O13 6.4582 4.6727 -9.7049 O.3 1 noname -0.3849 29 O14 5.8669 1.9410 -11.6546 O.3 1 noname -0.3656 30 H1 -3.6768 9.5349 -6.8035 H 1 noname 0.2215 31 H2 -3.2469 7.3352 -5.0555 H 1 noname 0.0291 32 H3 -4.0824 8.3116 -6.2872 H 1 noname 0.0291 33 H4 -4.2564 6.5401 -6.2872 H 1 noname 0.0291 34 H5 -0.0676 7.8281 -7.3239 H 1 noname 0.0661 35 H6 -1.5745 4.5703 -8.8242 H 1 noname 0.0596 36 H7 -1.2614 6.3600 -9.3371 H 1 noname 0.0596 37 H8 1.2645 5.8465 -5.3648 H 1 noname 0.0658 38 H9 0.0149 4.6709 -7.1985 H 1 noname 0.0657 39 H10 1.3490 7.4303 -4.1247 H 1 noname 0.2106 40 H11 3.4498 6.7053 -6.3133 H 1 noname 0.0682 41 H12 2.8144 8.7442 -6.8427 H 1 noname 0.2108 42 H13 2.3420 4.6840 -7.5653 H 1 noname 0.0951 43 H14 2.2540 4.9683 -10.3992 H 1 noname 0.0666 44 H15 3.4832 3.0713 -8.5963 H 1 noname 0.0743 45 H16 4.7432 6.1505 -10.7731 H 1 noname 0.0658 46 H17 3.8804 4.1585 -12.5712 H 1 noname 0.2106 47 H18 6.3086 4.3354 -11.6799 H 1 noname 0.0682 48 H19 5.7424 2.3581 -9.6527 H 1 noname 0.0949 49 H20 0.8401 2.0896 -11.1722 H 1 noname 0.2214 50 H21 6.8026 3.9176 -9.2225 H 1 noname 0.2108 51 H22 5.7660 1.0064 -11.4599 H 1 noname 0.2134 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 8 5 1 8 6 9 1 9 8 10 1 10 8 11 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 13 15 1 16 13 16 1 17 14 16 1 18 16 17 1 19 18 17 1 20 18 19 1 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 24 28 1 30 24 25 1 31 25 29 1 32 3 30 1 33 7 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 15 41 1 44 16 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 23 46 1 49 24 47 1 50 25 48 1 51 27 49 1 52 28 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1