@MOLECULE DB03451 81 83 1 SMALL USER_CHARGES @ATOM 1 O1 1.8886 4.1080 -9.0463 O.3 1 noname -0.3780 2 C1 3.0230 4.3702 -8.2333 C.3 1 noname 0.0581 3 C2 2.1297 2.9536 -9.8373 C.3 1 noname 0.0472 4 C3 2.7605 5.6267 -7.3724 C.3 1 noname -0.0092 5 C4 3.2836 3.1711 -7.3195 C.3 1 noname -0.0384 6 C5 0.9075 2.6712 -10.7132 C.3 1 noname -0.0269 7 C6 2.4598 7.0213 -8.0325 C.3 1 noname -0.0207 8 C7 3.9625 5.7728 -6.4223 C.3 1 noname -0.0468 9 C8 1.1673 1.4274 -11.5654 C.3 1 noname -0.0220 10 C9 3.5446 7.9268 -7.3525 C.3 1 noname -0.0142 11 C10 0.9856 7.3930 -7.6227 C.3 1 noname -0.0466 12 C11 2.5924 7.1870 -9.5851 C.3 1 noname -0.0587 13 C12 4.0336 7.2489 -6.0630 C.3 1 noname -0.0458 14 C13 -0.0549 1.1449 -12.4414 C.3 1 noname 0.0645 15 C14 3.1040 9.2858 -7.1082 C.2 1 noname -0.0647 16 C15 0.6964 8.9246 -7.5820 C.3 1 noname -0.0490 17 O2 -1.1885 0.9242 -11.6152 O.3 1 noname -0.3898 18 C16 0.2049 -0.0989 -13.2936 C.3 1 noname -0.0270 19 C17 -0.3155 2.3440 -13.3552 C.3 1 noname -0.0270 20 C18 4.0182 10.2027 -7.4228 C.2 1 noname -0.0614 21 C19 1.7413 9.5973 -6.6697 C.3 1 noname -0.0314 22 C20 0.4655 -1.2980 -12.3797 C.3 1 noname -0.0626 23 C21 -1.5378 2.0615 -14.2311 C.3 1 noname -0.0626 24 C22 3.8933 11.5410 -7.4089 C.2 1 noname -0.0538 25 C23 4.8988 12.3948 -7.6354 C.2 1 noname -0.0448 26 C24 4.4967 13.8142 -7.6825 C.2 1 noname -0.0501 27 C25 6.3030 11.9611 -7.8340 C.3 1 noname -0.0012 28 C26 3.2369 14.1923 -7.4857 C.2 1 noname -0.0693 29 C27 5.6354 14.8535 -7.9774 C.3 1 noname 0.0813 30 C28 7.3394 12.9439 -7.2211 C.3 1 noname 0.0609 31 O3 5.3286 16.0851 -7.3407 O.3 1 noname -0.3882 32 C29 7.0940 14.4336 -7.6214 C.3 1 noname 0.0038 33 O4 8.6481 12.5575 -7.6141 O.3 1 noname -0.3925 34 H1 3.8471 4.5187 -8.9310 H 1 noname 0.0603 35 H2 2.9604 3.2179 -10.4917 H 1 noname 0.0566 36 H3 2.2343 2.1322 -9.1285 H 1 noname 0.0566 37 H4 1.8047 5.3932 -6.9034 H 1 noname 0.0335 38 H5 3.2151 3.4862 -6.2782 H 1 noname 0.0257 39 H6 2.5410 2.3974 -7.5145 H 1 noname 0.0257 40 H7 4.2803 2.7754 -7.5145 H 1 noname 0.0257 41 H8 0.0873 2.4249 -10.0389 H 1 noname 0.0291 42 H9 0.8133 3.5106 -11.4021 H 1 noname 0.0291 43 H10 3.7307 5.2267 -5.5078 H 1 noname 0.0271 44 H11 4.8630 5.5323 -6.9873 H 1 noname 0.0271 45 H12 1.9875 1.6737 -12.2397 H 1 noname 0.0296 46 H13 1.2615 0.5879 -10.8765 H 1 noname 0.0296 47 H14 4.3744 8.1065 -8.0361 H 1 noname 0.0354 48 H15 0.3469 6.9962 -8.4118 H 1 noname 0.0272 49 H16 0.8640 7.0457 -6.5967 H 1 noname 0.0272 50 H17 2.6324 6.2035 -10.0533 H 1 noname 0.0236 51 H18 1.7317 7.7364 -9.9666 H 1 noname 0.0236 52 H19 3.5052 7.7364 -9.8152 H 1 noname 0.0236 53 H20 3.3051 7.4412 -5.2754 H 1 noname 0.0273 54 H21 5.0810 7.5106 -5.9123 H 1 noname 0.0273 55 H22 0.8623 9.3101 -8.5880 H 1 noname 0.0270 56 H23 -0.2727 9.0563 -7.1008 H 1 noname 0.0270 57 H24 -0.9271 0.9751 -10.6928 H 1 noname 0.2108 58 H25 -0.7186 -0.3093 -13.8330 H 1 noname 0.0293 59 H26 1.1279 0.0838 -13.8438 H 1 noname 0.0293 60 H27 -0.5785 3.1811 -12.7086 H 1 noname 0.0293 61 H28 0.5408 2.4209 -14.0253 H 1 noname 0.0293 62 H29 4.9875 9.8095 -7.7293 H 1 noname 0.0622 63 H30 1.6444 9.1502 -5.6804 H 1 noname 0.0312 64 H31 1.6347 10.6750 -6.7936 H 1 noname 0.0312 65 H32 0.3970 -0.9829 -11.3385 H 1 noname 0.0231 66 H33 -0.2771 -2.0717 -12.5748 H 1 noname 0.0231 67 H34 1.4622 -1.6937 -12.5748 H 1 noname 0.0231 68 H35 -2.4013 1.8620 -13.5966 H 1 noname 0.0231 69 H36 -1.7418 2.9278 -14.8604 H 1 noname 0.0231 70 H37 -1.3410 1.1935 -14.8604 H 1 noname 0.0231 71 H38 2.9100 11.9624 -7.1998 H 1 noname 0.0625 72 H39 6.3913 11.0247 -7.2831 H 1 noname 0.0342 73 H40 6.4543 11.9749 -8.9133 H 1 noname 0.0342 74 H41 2.9920 15.2514 -7.4050 H 1 noname 0.0541 75 H42 2.4493 13.4432 -7.4050 H 1 noname 0.0541 76 H43 5.6244 15.0433 -9.0507 H 1 noname 0.0652 77 H44 7.3185 12.8509 -6.1353 H 1 noname 0.0604 78 H45 5.3576 15.9689 -6.3882 H 1 noname 0.2109 79 H46 7.6610 14.5768 -8.5413 H 1 noname 0.0323 80 H47 7.3444 15.0110 -6.7315 H 1 noname 0.0323 81 H48 9.1832 12.3995 -6.8329 H 1 noname 0.2104 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 10 13 1 16 11 16 1 17 14 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 15 21 1 22 16 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 24 25 2 27 25 26 1 28 25 27 1 29 26 28 2 30 26 29 1 31 27 30 1 32 29 31 1 33 29 32 1 34 30 33 1 35 30 32 1 36 2 34 1 37 3 35 1 38 3 36 1 39 4 37 1 40 5 38 1 41 5 39 1 42 5 40 1 43 6 41 1 44 6 42 1 45 8 43 1 46 8 44 1 47 9 45 1 48 9 46 1 49 10 47 1 50 11 48 1 51 11 49 1 52 12 50 1 53 12 51 1 54 12 52 1 55 13 53 1 56 13 54 1 57 16 55 1 58 16 56 1 59 17 57 1 60 18 58 1 61 18 59 1 62 19 60 1 63 19 61 1 64 20 62 1 65 21 63 1 66 21 64 1 67 22 65 1 68 22 66 1 69 22 67 1 70 23 68 1 71 23 69 1 72 23 70 1 73 24 71 1 74 27 72 1 75 27 73 1 76 28 74 1 77 28 75 1 78 29 76 1 79 30 77 1 80 31 78 1 81 32 79 1 82 32 80 1 83 33 81 1 @SUBSTRUCTURE 1 noname 1