@MOLECULE 71750237 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3164 -0.5065 0.7926 O.2 1 noname -0.2923 2 N1 1.1042 -2.8275 -0.5864 N.3 1 noname -0.3102 3 C1 0.2387 -2.0754 0.3323 C.3 1 noname 0.0704 4 C2 -0.5378 -3.0529 1.2168 C.3 1 noname -0.0331 5 C3 -0.6771 -1.0132 -0.1537 C.2 1 noname 0.0983 6 C4 -0.8955 -0.5354 -1.4994 C.2 1 noname -0.0278 7 C5 -1.3969 -3.9640 0.3378 C.3 1 noname -0.0634 8 C6 -0.2135 -1.0528 -2.6362 C.2 1 noname -0.0194 9 C7 -1.8390 0.5133 -1.7507 C.2 1 noname -0.0194 10 C8 2.0443 -3.6394 0.1846 C.3 1 noname -0.0157 11 C9 -1.3652 0.4503 -4.1642 C.2 1 noname -0.0372 12 C10 -0.4257 -0.5888 -3.9424 C.2 1 noname -0.0533 13 C11 -2.0701 0.9985 -3.0630 C.2 1 noname -0.0533 14 C12 -1.5741 0.9273 -5.5606 C.3 1 noname 0.0006 15 H1 0.8802 -1.5833 1.0634 H 1 noname 0.0550 16 H2 -1.1799 -2.4949 1.8983 H 1 noname 0.0284 17 H3 0.1631 -3.6582 1.7916 H 1 noname 0.0284 18 H4 0.5303 -3.4361 -1.1736 H 1 noname 0.1226 19 H5 -1.9501 -4.6605 0.9679 H 1 noname 0.0231 20 H6 -2.0978 -3.3587 -0.2371 H 1 noname 0.0231 21 H7 -0.7549 -4.5220 -0.3438 H 1 noname 0.0231 22 H8 0.4740 -1.7942 -2.5779 H 1 noname 0.0630 23 H9 -2.3831 0.9498 -0.9742 H 1 noname 0.0630 24 H10 2.6864 -4.1974 -0.4969 H 1 noname 0.0391 25 H11 1.4911 -4.3359 0.8147 H 1 noname 0.0391 26 H12 2.6563 -2.9903 0.8109 H 1 noname 0.0391 27 H13 0.1096 -1.0188 -4.7035 H 1 noname 0.0625 28 H14 -2.7665 1.7603 -3.1816 H 1 noname 0.0625 29 H15 -2.6160 0.7774 -5.8437 H 1 noname 0.0279 30 H16 -1.3296 1.9877 -5.6227 H 1 noname 0.0279 31 H17 -0.9295 0.3656 -6.2366 H 1 noname 0.0279 @BOND 1 1 5 2 2 2 3 1 3 2 10 1 4 2 18 1 5 3 4 1 6 3 5 1 7 3 15 1 8 4 7 1 9 4 16 1 10 4 17 1 11 5 6 1 12 6 8 2 13 6 9 1 14 7 19 1 15 7 20 1 16 7 21 1 17 8 12 1 18 8 22 1 19 9 13 2 20 9 23 1 21 10 24 1 22 10 25 1 23 10 26 1 24 11 12 2 25 11 13 1 26 11 14 1 27 12 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1