@MOLECULE 76967535 50 53 1 SMALL USER_CHARGES @ATOM 1 N1 4.2235 -2.4620 1.4147 N.3 1 noname -0.3135 2 N2 -1.6905 -0.4872 -0.0836 N.2 1 noname -0.2505 3 C1 4.4856 -3.3896 2.5139 C.3 1 noname 0.0080 4 C2 2.5126 -1.2358 0.1743 C.3 1 noname 0.0221 5 C3 2.7868 -2.2066 1.3246 C.3 1 noname -0.0005 6 C4 1.0779 -0.9807 0.0842 C.2 1 noname -0.0201 7 C5 5.9891 -3.6569 2.6083 C.3 1 noname 0.0146 8 C6 0.2629 -1.7916 -0.7201 C.2 1 noname -0.0125 9 C7 0.4979 0.0812 0.8034 C.2 1 noname -0.0125 10 C8 3.7487 -4.7057 2.2572 C.3 1 noname -0.0494 11 C9 -1.1603 -1.5128 -0.7937 C.2 1 noname 0.0228 12 C10 -0.9296 0.3013 0.7245 C.2 1 noname 0.0228 13 C11 6.6922 -2.4010 2.8532 C.2 1 noname -0.0568 14 C12 0.8334 -2.8618 -1.4679 C.2 1 noname -0.0405 15 C13 1.3411 0.9917 1.5019 C.2 1 noname -0.0405 16 C14 -2.0178 -2.3071 -1.6055 C.2 1 noname -0.0162 17 C15 -1.5393 1.3848 1.4165 C.2 1 noname -0.0162 18 C16 7.6428 -1.9483 1.9458 C.2 1 noname -0.0634 19 C17 6.4110 -1.6581 3.9939 C.2 1 noname -0.0634 20 C18 -0.0371 -3.6506 -2.2787 C.2 1 noname -0.0583 21 C19 0.7357 2.1334 2.1156 C.2 1 noname -0.0583 22 C20 -1.4362 -3.3801 -2.3447 C.2 1 noname -0.0502 23 C21 -0.6851 2.3097 2.0951 C.2 1 noname -0.0502 24 C22 8.3123 -0.7526 2.1790 C.2 1 noname -0.0629 25 C23 7.0804 -0.4625 4.2271 C.2 1 noname -0.0629 26 C24 8.0310 -0.0097 3.3197 C.2 1 noname -0.0682 27 H1 4.1347 -2.9532 3.4491 H 1 noname 0.0465 28 H2 2.8634 -1.6722 -0.7609 H 1 noname 0.0329 29 H3 3.0375 -0.2982 0.3571 H 1 noname 0.0329 30 H4 2.2619 -3.1442 1.1417 H 1 noname 0.0431 31 H5 2.4360 -1.7702 2.2598 H 1 noname 0.0431 32 H6 4.5525 -2.8711 0.5379 H 1 noname 0.1225 33 H7 6.1845 -4.3485 3.4278 H 1 noname 0.0332 34 H8 6.3399 -4.0933 1.6731 H 1 noname 0.0332 35 H9 3.9441 -5.3973 3.0767 H 1 noname 0.0246 36 H10 2.6776 -4.5153 2.1900 H 1 noname 0.0246 37 H11 4.0996 -5.1421 1.3220 H 1 noname 0.0246 38 H12 1.8334 -3.0583 -1.4251 H 1 noname 0.0629 39 H13 2.3471 0.8345 1.5629 H 1 noname 0.0629 40 H14 -3.0182 -2.1151 -1.6575 H 1 noname 0.0645 41 H15 -2.5529 1.4982 1.4282 H 1 noname 0.0645 42 H16 7.8492 -2.4935 1.1088 H 1 noname 0.0625 43 H17 5.7134 -1.9903 4.6598 H 1 noname 0.0625 44 H18 0.3489 -4.4231 -2.8217 H 1 noname 0.0622 45 H19 1.3233 2.8303 2.5733 H 1 noname 0.0622 46 H20 -2.0319 -3.9645 -2.9312 H 1 noname 0.0623 47 H21 -1.0963 3.1110 2.5740 H 1 noname 0.0623 48 H22 9.0098 -0.4204 1.5131 H 1 noname 0.0622 49 H23 6.8741 0.0827 5.0641 H 1 noname 0.0622 50 H24 8.5223 0.8677 3.4908 H 1 noname 0.0622 @BOND 1 3 1 1 2 1 5 1 3 1 32 1 4 2 11 2 5 2 12 1 6 3 7 1 7 3 10 1 8 3 27 1 9 4 5 1 10 4 6 1 11 4 28 1 12 4 29 1 13 5 30 1 14 5 31 1 15 6 8 2 16 6 9 1 17 7 13 1 18 7 33 1 19 7 34 1 20 8 11 1 21 8 14 1 22 9 12 1 23 9 15 2 24 10 35 1 25 10 36 1 26 10 37 1 27 11 16 1 28 12 17 2 29 13 18 2 30 13 19 1 31 14 20 2 32 14 38 1 33 15 21 1 34 15 39 1 35 16 22 2 36 16 40 1 37 17 23 1 38 17 41 1 39 18 24 1 40 18 42 1 41 19 25 2 42 19 43 1 43 20 22 1 44 20 44 1 45 21 23 2 46 21 45 1 47 22 46 1 48 23 47 1 49 24 26 2 50 24 48 1 51 25 26 1 52 25 49 1 53 26 50 1 @SUBSTRUCTURE 1 noname 1