@MOLECULE 71587686 49 48 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9834 1.6732 0.3610 O.2 1 noname -0.2961 2 O2 -1.0131 -1.5098 2.3875 O.3 1 noname -0.2138 3 O3 -1.9928 -3.2333 1.3189 O.2 1 noname -0.2494 4 O4 -6.0808 -0.9785 -2.8891 O.3 1 noname -0.2189 5 O5 -5.2070 -2.8668 -2.0270 O.2 1 noname -0.2559 6 N1 -1.8597 -0.2064 -0.1264 N.3 1 noname -0.0713 7 C1 2.8797 0.9500 -1.1643 C.3 1 noname -0.0533 8 C2 1.7140 1.8614 -0.7750 C.3 1 noname -0.0528 9 C3 4.1373 1.7943 -1.3795 C.3 1 noname -0.0533 10 C4 0.4563 1.0172 -0.5598 C.3 1 noname -0.0450 11 C5 5.3030 0.8829 -1.7688 C.3 1 noname -0.0530 12 C6 -0.7093 1.9286 -0.1706 C.3 1 noname 0.0212 13 C7 6.5607 1.7272 -1.9840 C.3 1 noname -0.0498 14 C8 -2.7148 -1.0399 0.6234 C.3 1 noname 0.1004 15 C9 -1.9094 1.1229 0.0348 C.2 1 noname 0.0407 16 C10 7.7263 0.8157 -2.3733 C.3 1 noname -0.0353 17 C11 -3.5635 -1.8079 -0.2830 C.3 1 noname -0.0184 18 C12 -4.4011 -0.8496 -1.1321 C.3 1 noname 0.0355 19 C13 -1.8771 -1.9982 1.4725 C.2 1 noname 0.1440 20 C14 8.9018 1.6048 -2.5744 C.2 1 noname -0.0956 21 C15 -5.2498 -1.6176 -2.0385 C.2 1 noname 0.1348 22 C16 10.0444 1.0193 -2.9215 C.2 1 noname -0.0991 23 H1 2.6352 0.4209 -2.0854 H 1 noname 0.0266 24 H2 3.0585 0.2284 -0.3672 H 1 noname 0.0266 25 H3 1.5352 2.5831 -1.5721 H 1 noname 0.0267 26 H4 1.9584 2.3906 0.1460 H 1 noname 0.0267 27 H5 3.9585 2.5159 -2.1766 H 1 noname 0.0266 28 H6 4.3818 2.3235 -0.4585 H 1 noname 0.0266 29 H7 0.2119 0.4880 -1.4809 H 1 noname 0.0271 30 H8 0.6352 0.2955 0.2373 H 1 noname 0.0271 31 H9 5.0586 0.3537 -2.6898 H 1 noname 0.0267 32 H10 5.4818 0.1613 -0.9717 H 1 noname 0.0267 33 H11 -0.8881 2.6502 -0.9677 H 1 noname 0.0361 34 H12 -0.4649 2.4577 0.7505 H 1 noname 0.0361 35 H13 6.3818 2.4488 -2.7811 H 1 noname 0.0270 36 H14 6.8051 2.2563 -1.0629 H 1 noname 0.0270 37 H15 -3.3390 -0.4283 1.2748 H 1 noname 0.0578 38 H16 7.4819 0.2866 -3.2943 H 1 noname 0.0309 39 H17 7.9051 0.0941 -1.5762 H 1 noname 0.0309 40 H18 -4.2245 -2.4523 0.2966 H 1 noname 0.0293 41 H19 -2.9393 -2.4196 -0.9345 H 1 noname 0.0293 42 H20 -1.2355 -0.5953 -0.7588 H 1 noname 0.1318 43 H21 -5.0253 -0.2379 -0.4807 H 1 noname 0.0373 44 H22 -3.7401 -0.2052 -1.7117 H 1 noname 0.0373 45 H23 8.8651 2.5870 -2.4553 H 1 noname 0.0569 46 H24 10.8582 1.5656 -3.0608 H 1 noname 0.0534 47 H25 10.0812 0.0372 -3.0406 H 1 noname 0.0534 48 H26 -6.3082 -1.3860 -3.7509 H 1 noname 0.2213 49 H27 -0.2000 -2.0099 2.6095 H 1 noname 0.2213 @BOND 1 1 15 2 2 2 19 1 3 2 49 1 4 3 19 2 5 4 21 1 6 4 48 1 7 5 21 2 8 14 6 1 9 6 15 1 10 6 42 1 11 7 8 1 12 7 9 1 13 7 23 1 14 7 24 1 15 8 10 1 16 8 25 1 17 8 26 1 18 9 11 1 19 9 27 1 20 9 28 1 21 10 12 1 22 10 29 1 23 10 30 1 24 11 13 1 25 11 31 1 26 11 32 1 27 12 15 1 28 12 33 1 29 12 34 1 30 13 16 1 31 13 35 1 32 13 36 1 33 14 17 1 34 14 19 1 35 14 37 1 36 16 20 1 37 16 38 1 38 16 39 1 39 17 18 1 40 17 40 1 41 17 41 1 42 18 21 1 43 18 43 1 44 18 44 1 45 20 22 2 46 20 45 1 47 22 46 1 48 22 47 1 @SUBSTRUCTURE 1 noname 1