@MOLECULE 121225716 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.0010 -0.5561 -1.9292 O.3 1 noname -0.3399 2 O2 2.8066 0.3459 -3.0243 O.3 1 noname -0.3607 3 N1 1.7812 0.4655 0.4536 N.3 1 noname -0.2951 4 C1 0.3851 0.8026 -0.0343 C.3 1 noname 0.0360 5 C2 0.2357 0.6041 -1.5661 C.3 1 noname 0.0769 6 C3 0.0171 2.2581 0.3372 C.3 1 noname -0.0350 7 C4 -1.2826 0.5574 -1.8934 C.3 1 noname -0.0250 8 C5 -1.2132 2.8212 -0.4511 C.3 1 noname -0.0516 9 C6 -2.0337 1.8279 -1.3563 C.3 1 noname -0.0507 10 C7 2.4451 -0.3486 -1.8479 C.3 1 noname 0.2056 11 C8 2.8534 0.5505 -0.6048 C.3 1 noname 0.0572 12 C9 1.8470 -0.6791 1.4034 C.3 1 noname -0.0127 13 C10 3.0933 -1.6840 -1.9580 C.2 1 noname -0.0273 14 C11 2.9330 -2.4596 -3.1275 C.2 1 noname -0.0354 15 C12 3.9310 -2.2062 -0.9475 C.2 1 noname -0.0354 16 C13 3.6310 -3.6779 -3.2878 C.2 1 noname -0.0415 17 C14 4.6653 -3.3739 -1.1254 C.2 1 noname -0.0415 18 C15 4.5316 -4.1779 -2.2830 C.2 1 noname -0.0391 19 C16 5.2673 -5.4154 -2.3673 C.2 1 noname -0.0409 20 C17 6.1504 -5.8907 -1.3386 C.2 1 noname -0.0477 21 C18 5.1321 -6.2656 -3.5079 C.2 1 noname -0.0477 22 C19 6.8499 -7.1093 -1.4330 C.2 1 noname -0.0576 23 C20 5.8322 -7.4919 -3.6088 C.2 1 noname -0.0576 24 C21 6.6914 -7.9115 -2.5731 C.2 1 noname -0.0607 25 H1 -0.3812 0.1943 0.4505 H 1 noname 0.0494 26 H2 0.6285 1.4601 -2.1306 H 1 noname 0.0621 27 H3 -0.1902 2.2887 1.4095 H 1 noname 0.0283 28 H4 0.8858 2.9053 0.1749 H 1 noname 0.0283 29 H5 -1.7190 -0.3389 -1.4392 H 1 noname 0.0293 30 H6 -1.4230 0.4775 -2.9749 H 1 noname 0.0293 31 H7 -1.9077 3.2853 0.2618 H 1 noname 0.0267 32 H8 -0.8626 3.6437 -1.0878 H 1 noname 0.0267 33 H9 -2.9136 1.4954 -0.8011 H 1 noname 0.0267 34 H10 -2.4071 2.3851 -2.2178 H 1 noname 0.0267 35 H11 2.9189 1.5841 -0.9354 H 1 noname 0.0490 36 H12 3.8707 0.3979 -0.2054 H 1 noname 0.0490 37 H13 2.8828 -0.8475 1.6982 H 1 noname 0.0394 38 H14 1.2500 -0.4530 2.2869 H 1 noname 0.0394 39 H15 1.4565 -1.5749 0.9205 H 1 noname 0.0394 40 H16 3.7723 0.5125 -3.0215 H 1 noname 0.2140 41 H17 2.3248 -2.1345 -3.8845 H 1 noname 0.0627 42 H18 4.0686 -1.7555 -0.0347 H 1 noname 0.0627 43 H19 3.4520 -4.1742 -4.1615 H 1 noname 0.0629 44 H20 5.2895 -3.5943 -0.3530 H 1 noname 0.0629 45 H21 6.3310 -5.3860 -0.4686 H 1 noname 0.0629 46 H22 4.5239 -6.0347 -4.3001 H 1 noname 0.0629 47 H23 7.4763 -7.4005 -0.6609 H 1 noname 0.0622 48 H24 5.7117 -8.0810 -4.4522 H 1 noname 0.0622 49 H25 7.2033 -8.7988 -2.6471 H 1 noname 0.0622 @BOND 1 1 5 1 2 1 10 1 3 2 10 1 4 2 40 1 5 3 4 1 6 3 11 1 7 3 12 1 8 4 5 1 9 4 6 1 10 4 25 1 11 5 7 1 12 5 26 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 9 1 17 7 29 1 18 7 30 1 19 8 9 1 20 8 31 1 21 8 32 1 22 9 33 1 23 9 34 1 24 10 11 1 25 10 13 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 12 39 1 31 13 14 2 32 13 15 1 33 14 16 1 34 14 41 1 35 15 17 2 36 15 42 1 37 16 18 2 38 16 43 1 39 17 18 1 40 17 44 1 41 18 19 1 42 19 20 2 43 19 21 1 44 20 22 1 45 20 45 1 46 21 23 2 47 21 46 1 48 22 24 2 49 22 47 1 50 23 24 1 51 23 48 1 52 24 49 1 @SUBSTRUCTURE 1 noname 1