@MOLECULE DB01698 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 7.1366 -1.9785 6.6736 O.2 1 noname -0.2764 2 C1 6.0043 -2.3519 7.0488 C.2 1 noname 0.1186 3 C2 4.9976 -2.5615 6.0813 C.2 1 noname 0.0804 4 C3 5.7738 -2.5491 8.4130 C.2 1 noname 0.0287 5 O2 5.6368 -2.3999 4.8713 O.3 1 noname -0.2239 6 C4 3.6765 -2.9682 6.5030 C.2 1 noname 0.0364 7 C5 4.4648 -2.9611 8.8264 C.2 1 noname 0.0616 8 C6 6.8241 -2.3673 9.3606 C.2 1 noname 0.0583 9 C7 5.1361 -1.8731 3.6334 C.3 1 noname 0.1925 10 O3 3.5057 -3.1360 7.8647 O.3 1 noname -0.1843 11 C8 2.4828 -3.2363 5.7170 C.2 1 noname -0.0292 12 C9 4.1665 -3.1971 10.1969 C.2 1 noname 0.0030 13 O4 8.0576 -1.9799 8.9723 O.3 1 noname -0.2746 14 C10 6.5232 -2.6098 10.7338 C.2 1 noname 0.0003 15 O5 6.3522 -1.7550 2.8416 O.3 1 noname -0.3409 16 C11 4.3138 -0.5408 3.7325 C.3 1 noname 0.1338 17 C12 1.2031 -3.3454 6.3836 C.2 1 noname 0.0083 18 C13 2.5026 -3.3711 4.2833 C.2 1 noname -0.0308 19 C14 5.2201 -3.0156 11.1448 C.2 1 noname 0.0362 20 C15 6.1976 -1.1349 1.5360 C.3 1 noname 0.1128 21 O6 3.0760 -0.7170 3.0543 O.3 1 noname -0.3849 22 C16 4.9842 0.6552 3.0136 C.3 1 noname 0.1134 23 C17 -0.0171 -3.5100 5.6501 C.2 1 noname 0.0323 24 C18 1.3082 -3.5138 3.5151 C.2 1 noname -0.0140 25 O7 4.9766 -3.2326 12.4548 O.3 1 noname -0.2804 26 C19 5.5810 0.2881 1.6199 C.3 1 noname 0.1112 27 C20 7.5381 -0.8625 0.8556 C.3 1 noname 0.0790 28 O8 6.0026 1.1794 3.8568 O.3 1 noname -0.3873 29 O9 -1.2053 -3.6039 6.2840 O.3 1 noname -0.2753 30 C21 0.0669 -3.5712 4.2260 C.2 1 noname 0.0343 31 O10 4.5904 0.3496 0.6063 O.3 1 noname -0.3874 32 O11 8.4112 -1.9963 0.8465 O.3 1 noname -0.3470 33 O12 -1.0764 -3.6885 3.5177 O.3 1 noname -0.2748 34 C22 9.7775 -1.6116 0.5435 C.3 1 noname 0.1863 35 O13 10.4591 -2.8390 0.0818 O.3 1 noname -0.3440 36 C23 10.4809 -0.8605 1.7519 C.3 1 noname 0.1333 37 C24 11.8678 -3.0828 0.4029 C.3 1 noname 0.0866 38 O14 11.4292 0.0670 1.2451 O.3 1 noname -0.3849 39 C25 11.2014 -1.8953 2.6547 C.3 1 noname 0.1133 40 C26 12.2469 -2.7368 1.8688 C.3 1 noname 0.1087 41 C27 12.7548 -2.2850 -0.5550 C.3 1 noname -0.0359 42 O15 11.8451 -1.2216 3.7263 O.3 1 noname -0.3873 43 O16 12.5233 -3.9336 2.5813 O.3 1 noname -0.3875 44 H1 4.4378 -2.5940 3.2081 H 1 noname 0.0956 45 H2 3.1686 -3.5053 10.5089 H 1 noname 0.0678 46 H3 8.5984 -1.8100 9.7471 H 1 noname 0.2182 47 H4 7.3042 -2.4825 11.4834 H 1 noname 0.0677 48 H5 4.1344 -0.3210 4.7849 H 1 noname 0.0682 49 H6 1.1568 -3.3024 7.4718 H 1 noname 0.0658 50 H7 3.4585 -3.3649 3.7595 H 1 noname 0.0630 51 H8 5.5834 -1.8867 1.0403 H 1 noname 0.0657 52 H9 2.3703 -0.8174 3.6973 H 1 noname 0.2108 53 H10 4.2560 1.4559 2.8838 H 1 noname 0.0658 54 H11 1.3427 -3.5765 2.4274 H 1 noname 0.0651 55 H12 4.9455 -4.1774 12.6223 H 1 noname 0.2181 56 H13 6.3257 1.0509 1.3926 H 1 noname 0.0657 57 H14 7.3305 -0.6651 -0.1961 H 1 noname 0.0596 58 H15 8.0587 -0.1176 1.4575 H 1 noname 0.0596 59 H16 5.7546 1.0518 4.7754 H 1 noname 0.2106 60 H17 -1.0633 -3.5927 7.2334 H 1 noname 0.2183 61 H18 4.3395 -0.5407 0.3495 H 1 noname 0.2106 62 H19 -1.8198 -3.7648 4.1204 H 1 noname 0.2183 63 H20 9.7624 -0.9204 -0.2993 H 1 noname 0.0951 64 H21 9.7914 -0.2474 2.3322 H 1 noname 0.0682 65 H22 11.9783 -4.1575 0.2583 H 1 noname 0.0629 66 H23 11.8738 0.5019 1.9764 H 1 noname 0.2108 67 H24 10.4677 -2.5520 3.1222 H 1 noname 0.0658 68 H25 13.1768 -2.1688 1.8425 H 1 noname 0.0656 69 H26 13.4438 -1.6652 0.0187 H 1 noname 0.0258 70 H27 13.3214 -2.9724 -1.1832 H 1 noname 0.0258 71 H28 12.1310 -1.6490 -1.1832 H 1 noname 0.0258 72 H29 12.2112 -1.8666 4.3359 H 1 noname 0.2106 73 H30 12.4834 -3.7608 3.5248 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 10 1 13 8 13 1 14 8 14 2 15 9 15 1 16 9 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 14 19 1 21 15 20 1 22 16 21 1 23 16 22 1 24 17 23 1 25 18 24 2 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 22 26 1 31 23 29 1 32 23 30 2 33 24 30 1 34 26 31 1 35 27 32 1 36 30 33 1 37 34 32 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 36 39 1 43 37 40 1 44 37 41 1 45 39 42 1 46 39 40 1 47 40 43 1 48 9 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 20 51 1 56 21 52 1 57 22 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 31 61 1 66 33 62 1 67 34 63 1 68 36 64 1 69 37 65 1 70 38 66 1 71 39 67 1 72 40 68 1 73 41 69 1 74 41 70 1 75 41 71 1 76 42 72 1 77 43 73 1 @SUBSTRUCTURE 1 noname 1