@MOLECULE 57483109 43 43 1 SMALL USER_CHARGES @ATOM 1 S1 -2.4792 -0.8404 0.2875 S.3 1 noname -0.1596 2 N1 0.1233 -0.4740 0.1728 N.3 1 noname -0.0432 3 N2 1.7091 0.0041 1.5776 N.2 1 noname -0.2497 4 C1 -0.3438 -4.7013 6.0499 C.3 1 noname -0.0533 5 C2 -0.1928 -3.3202 5.4090 C.3 1 noname -0.0533 6 C3 -0.7121 -4.5408 7.5262 C.3 1 noname -0.0533 7 C4 0.1755 -3.4807 3.9326 C.3 1 noname -0.0529 8 C5 -0.8632 -5.9218 8.1672 C.3 1 noname -0.0533 9 C6 0.3266 -2.0997 3.2917 C.3 1 noname -0.0464 10 C7 -1.2315 -5.7614 9.6435 C.3 1 noname -0.0535 11 C8 0.6948 -2.2601 1.8153 C.3 1 noname 0.0496 12 C9 -1.3825 -7.1424 10.2845 C.3 1 noname -0.0561 13 C10 0.8390 -0.9423 1.2037 C.2 1 noname -0.0436 14 C11 -1.7508 -6.9819 11.7608 C.3 1 noname -0.0654 15 C12 0.5395 0.7652 -0.1047 C.2 1 noname -0.0821 16 C13 -0.8975 -1.1712 -0.5055 C.3 1 noname 0.0600 17 C14 1.5535 1.0746 0.7915 C.2 1 noname 0.0040 18 H1 -1.1301 -5.2556 5.5375 H 1 noname 0.0266 19 H2 0.5972 -5.2451 5.9672 H 1 noname 0.0266 20 H3 -1.1338 -2.7764 5.4917 H 1 noname 0.0266 21 H4 0.5935 -2.7659 5.9214 H 1 noname 0.0266 22 H5 -1.6531 -3.9970 7.6089 H 1 noname 0.0266 23 H6 0.0742 -3.9865 8.0387 H 1 noname 0.0266 24 H7 -0.6108 -4.0350 3.4202 H 1 noname 0.0267 25 H8 1.1165 -4.0246 3.8499 H 1 noname 0.0267 26 H9 -1.6495 -6.4762 7.6548 H 1 noname 0.0266 27 H10 0.0778 -6.4657 8.0845 H 1 noname 0.0266 28 H11 -0.6144 -1.5558 3.3744 H 1 noname 0.0271 29 H12 1.1128 -1.5453 3.8041 H 1 noname 0.0271 30 H13 -2.1725 -5.2175 9.7262 H 1 noname 0.0266 31 H14 -0.4452 -5.2070 10.1560 H 1 noname 0.0266 32 H15 -0.0914 -2.8145 1.3029 H 1 noname 0.0345 33 H16 1.6358 -2.8040 1.7326 H 1 noname 0.0345 34 H17 -2.1688 -7.6967 9.7721 H 1 noname 0.0264 35 H18 -0.4415 -7.6863 10.2018 H 1 noname 0.0264 36 H19 -1.8584 -7.9658 12.2175 H 1 noname 0.0230 37 H20 -2.6918 -6.4381 11.8435 H 1 noname 0.0230 38 H21 -0.9645 -6.4276 12.2732 H 1 noname 0.0230 39 H22 0.1782 1.3725 -0.8402 H 1 noname 0.0808 40 H23 -0.9353 -0.8408 -1.5435 H 1 noname 0.0587 41 H24 -0.6909 -2.2409 -0.4720 H 1 noname 0.0587 42 H25 2.0778 1.9482 0.8408 H 1 noname 0.0853 43 H26 -2.4320 -1.2526 1.5827 H 1 noname 0.1038 @BOND 1 1 16 1 2 1 43 1 3 2 13 1 4 2 15 1 5 2 16 1 6 3 13 2 7 3 17 1 8 4 5 1 9 4 6 1 10 4 18 1 11 4 19 1 12 5 7 1 13 5 20 1 14 5 21 1 15 6 8 1 16 6 22 1 17 6 23 1 18 7 9 1 19 7 24 1 20 7 25 1 21 8 10 1 22 8 26 1 23 8 27 1 24 9 11 1 25 9 28 1 26 9 29 1 27 10 12 1 28 10 30 1 29 10 31 1 30 11 13 1 31 11 32 1 32 11 33 1 33 12 14 1 34 12 34 1 35 12 35 1 36 14 36 1 37 14 37 1 38 14 38 1 39 15 17 2 40 15 39 1 41 16 40 1 42 16 41 1 43 17 42 1 @SUBSTRUCTURE 1 noname 1