@MOLECULE 68487363 42 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.2863 -0.8511 -4.2103 O.3 1 noname -0.2594 2 O2 0.5370 -3.4033 -5.6591 O.3 1 noname -0.3902 3 O3 1.3906 1.8976 -4.4245 O.3 1 noname -0.2767 4 N1 0.3819 -2.0592 0.8462 N.3 1 noname -0.3026 5 C1 0.2395 -2.0227 -2.0706 C.3 1 noname 0.0547 6 C2 0.9575 -3.2504 -1.3963 C.3 1 noname -0.0128 7 C3 -0.0766 -2.1344 -3.6082 C.3 1 noname 0.1003 8 C4 1.4399 -2.7250 0.0212 C.3 1 noname 0.0171 9 C5 -1.0221 -1.5436 -1.2694 C.3 1 noname -0.0276 10 C6 1.2119 -0.9414 -2.1243 C.2 1 noname -0.0152 11 C7 2.1153 -3.8827 -2.2528 C.3 1 noname -0.0454 12 C8 0.5925 -3.4057 -4.2408 C.3 1 noname 0.0817 13 C9 2.5382 -1.6117 -0.0933 C.3 1 noname 0.0160 14 C10 2.0546 -3.6022 -3.7792 C.3 1 noname -0.0240 15 C11 -0.9218 -1.6331 0.2674 C.3 1 noname -0.0008 16 C12 2.2869 -0.6832 -1.2150 C.2 1 noname -0.0565 17 C13 1.0143 -0.1807 -3.2777 C.2 1 noname 0.0241 18 C14 0.1445 -2.8416 2.0582 C.3 1 noname -0.0130 19 C15 3.0598 0.5019 -1.4186 C.2 1 noname -0.0640 20 C16 1.7027 1.0597 -3.4131 C.2 1 noname 0.0179 21 C17 2.7287 1.4190 -2.4738 C.2 1 noname -0.0290 22 H1 0.2166 -4.0444 -1.2970 H 1 noname 0.0329 23 H2 -1.1474 -2.2524 -3.7909 H 1 noname 0.0645 24 H3 1.8463 -3.5515 0.6121 H 1 noname 0.0473 25 H4 -1.8990 -2.0947 -1.6090 H 1 noname 0.0290 26 H5 -1.1666 -0.5000 -1.5488 H 1 noname 0.0290 27 H6 2.1476 -4.9588 -2.0821 H 1 noname 0.0271 28 H7 3.0663 -3.4703 -1.9155 H 1 noname 0.0271 29 H8 0.0339 -4.2965 -3.9297 H 1 noname 0.0628 30 H9 2.5850 -1.0501 0.8397 H 1 noname 0.0332 31 H10 3.5286 -2.0383 -0.2522 H 1 noname 0.0332 32 H11 2.4971 -4.4387 -4.3202 H 1 noname 0.0294 33 H12 2.5982 -2.6903 -4.0263 H 1 noname 0.0294 34 H13 -1.7154 -2.2770 0.6464 H 1 noname 0.0430 35 H14 -1.2004 -0.6776 0.7119 H 1 noname 0.0430 36 H15 -0.6254 -2.3570 2.6585 H 1 noname 0.0394 37 H16 -0.1851 -3.8440 1.7848 H 1 noname 0.0394 38 H17 1.0672 -2.9071 2.6348 H 1 noname 0.0394 39 H18 3.8537 0.6982 -0.8092 H 1 noname 0.0626 40 H19 -0.3987 -3.3799 -5.9494 H 1 noname 0.2105 41 H20 3.2149 2.3120 -2.5548 H 1 noname 0.0651 42 H21 0.6765 1.5028 -4.9673 H 1 noname 0.2183 @BOND 1 1 7 1 2 1 17 1 3 12 2 1 4 2 40 1 5 3 20 1 6 3 42 1 7 4 8 1 8 4 15 1 9 4 18 1 10 5 6 1 11 5 7 1 12 5 9 1 13 5 10 1 14 6 8 1 15 6 11 1 16 6 22 1 17 7 12 1 18 7 23 1 19 8 13 1 20 8 24 1 21 9 15 1 22 9 25 1 23 9 26 1 24 10 16 2 25 10 17 1 26 11 14 1 27 11 27 1 28 11 28 1 29 12 14 1 30 12 29 1 31 13 16 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 19 1 39 17 20 2 40 18 36 1 41 18 37 1 42 18 38 1 43 19 21 2 44 19 39 1 45 20 21 1 46 21 41 1 @SUBSTRUCTURE 1 noname 1