@MOLECULE DB00979 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3898 -7.3975 1.5621 O.2 1 noname -0.2504 2 C1 -4.4523 -6.6111 0.5925 C.2 1 noname 0.1456 3 O2 -3.6127 -5.5562 0.5237 O.3 1 noname -0.2033 4 C2 -5.4993 -6.8484 -0.5367 C.3 1 noname 0.0988 5 C3 -3.1347 -4.9503 1.7157 C.3 1 noname 0.0691 6 C4 -6.4208 -5.6525 -0.6278 C.2 1 noname -0.0482 7 C5 -4.8979 -7.2300 -1.9309 C.3 1 noname 0.0811 8 C6 -3.5628 -3.4818 1.7484 C.3 1 noname 0.0218 9 C7 -7.6339 -5.7021 0.1329 C.2 1 noname -0.0529 10 C8 -6.1553 -4.5154 -1.4883 C.2 1 noname -0.0529 11 O3 -4.1669 -6.1121 -2.4128 O.3 1 noname -0.3886 12 C9 -5.9604 -7.4921 -3.0172 C.3 1 noname -0.0230 13 C10 -3.9581 -8.4209 -2.1564 C.3 1 noname -0.0230 14 N1 -5.0219 -3.3985 1.7106 N.3 1 noname -0.3070 15 C11 -8.5711 -4.6204 0.0663 C.2 1 noname -0.0595 16 C12 -7.0853 -3.4543 -1.6173 C.2 1 noname -0.0595 17 C13 -5.0512 -7.6944 -4.2194 C.3 1 noname -0.0504 18 C14 -3.8274 -8.4688 -3.6849 C.3 1 noname -0.0504 19 C15 -5.4310 -1.9953 1.7418 C.3 1 noname -0.0135 20 C16 -5.5799 -4.0947 2.8688 C.3 1 noname -0.0135 21 C17 -8.2712 -3.5301 -0.8180 C.2 1 noname -0.0614 22 H1 -6.0965 -7.7120 -0.2441 H 1 noname 0.0489 23 H2 -3.6428 -5.4683 2.5291 H 1 noname 0.0586 24 H3 -2.0477 -4.9836 1.6431 H 1 noname 0.0586 25 H4 -3.2637 -3.0735 2.7138 H 1 noname 0.0454 26 H5 -3.2116 -3.0164 0.8274 H 1 noname 0.0454 27 H6 -7.8444 -6.5653 0.7644 H 1 noname 0.0625 28 H7 -5.2269 -4.4563 -2.0563 H 1 noname 0.0625 29 H8 -3.8340 -5.6031 -1.6700 H 1 noname 0.2108 30 H9 -6.4653 -8.4334 -2.8002 H 1 noname 0.0296 31 H10 -6.5431 -6.5838 -3.1704 H 1 noname 0.0296 32 H11 -2.9832 -8.1678 -1.7396 H 1 noname 0.0296 33 H12 -4.4719 -9.3254 -1.8306 H 1 noname 0.0296 34 H13 -9.4805 -4.6267 0.6672 H 1 noname 0.0622 35 H14 -6.8982 -2.6225 -2.2964 H 1 noname 0.0622 36 H15 -5.5771 -8.3429 -4.9200 H 1 noname 0.0267 37 H16 -4.7100 -6.7098 -4.5391 H 1 noname 0.0267 38 H17 -2.9336 -7.9075 -3.9569 H 1 noname 0.0267 39 H18 -3.9320 -9.5094 -3.9921 H 1 noname 0.0267 40 H19 -5.5265 -1.6676 2.7770 H 1 noname 0.0394 41 H20 -4.6813 -1.3869 1.2359 H 1 noname 0.0394 42 H21 -6.3901 -1.8850 1.2359 H 1 noname 0.0394 43 H22 -5.5062 -5.1714 2.7158 H 1 noname 0.0394 44 H23 -5.0230 -3.8159 3.7633 H 1 noname 0.0394 45 H24 -6.6266 -3.8159 2.9908 H 1 noname 0.0394 46 H25 -8.9868 -2.7108 -0.8866 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 9 15 1 15 10 16 2 16 12 17 1 17 13 18 1 18 14 19 1 19 14 20 1 20 15 21 2 21 16 21 1 22 17 18 1 23 4 22 1 24 5 23 1 25 5 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 47 21 46 1 @SUBSTRUCTURE 1 noname 1