@MOLECULE 6-(1-pyrenyl)hexanoic acid 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.0689 0.8509 -0.1802 O.3 1 UNL1111111111 -0.5756 2 O -6.5706 1.0448 -1.8156 O.2 1 UNL1111111111 -0.5029 3 C 2.3404 -0.5803 0.0806 C.ar 1 UNL1111111111 -0.0010 4 C 1.0661 -0.3913 0.6684 C.ar 1 UNL1111111111 -0.0385 5 C 0.1877 -1.4823 0.7628 C.ar 1 UNL1111111111 0.0212 6 C -1.1853 -1.3380 1.3463 C.3 1 UNL1111111111 -0.2895 7 C 3.2514 0.5222 -0.0364 C.ar 1 UNL1111111111 -0.0217 8 C -2.1366 -0.7529 0.2900 C.3 1 UNL1111111111 -0.2586 9 C 2.7251 -1.8544 -0.3961 C.ar 1 UNL1111111111 -0.0257 10 C -3.5467 -0.5819 0.8652 C.3 1 UNL1111111111 -0.2714 11 C 2.8806 1.8027 0.4337 C.ar 1 UNL1111111111 0.0005 12 C 4.5245 0.3335 -0.6233 C.ar 1 UNL1111111111 0.0009 13 C 0.5804 -2.7350 0.2863 C.ar 1 UNL1111111111 -0.1799 14 C 0.7219 0.9274 1.1432 C.ar 1 UNL1111111111 -0.1424 15 C 1.8326 -2.9247 -0.2847 C.ar 1 UNL1111111111 -0.1350 16 C -4.4869 -0.0087 -0.2006 C.3 1 UNL1111111111 -0.2559 17 C 1.5797 1.9693 1.0314 C.ar 1 UNL1111111111 -0.1573 18 C 4.0292 -2.0215 -0.9885 C.ar 1 UNL1111111111 -0.1405 19 C 4.8871 -0.9796 -1.0971 C.ar 1 UNL1111111111 -0.1568 20 C 3.7763 2.8698 0.3119 C.ar 1 UNL1111111111 -0.1573 21 C 5.4019 1.4171 -0.7332 C.ar 1 UNL1111111111 -0.1582 22 C -5.9034 0.1504 0.3576 C.3 1 UNL1111111111 -0.3512 23 C 5.0267 2.6742 -0.2680 C.ar 1 UNL1111111111 -0.1392 24 C -6.8100 0.7196 -0.6839 C.2 1 UNL1111111111 0.6460 25 H -1.5706 -2.3158 1.6996 H 1 UNL1111111111 0.1472 26 H -1.1683 -0.6987 2.2516 H 1 UNL1111111111 0.1505 27 H -1.7482 0.2182 -0.0749 H 1 UNL1111111111 0.1492 28 H -2.1598 -1.4139 -0.5981 H 1 UNL1111111111 0.1461 29 H -3.5185 0.0839 1.7481 H 1 UNL1111111111 0.1367 30 H -3.9285 -1.5542 1.2291 H 1 UNL1111111111 0.1363 31 H -0.1062 -3.5775 0.3606 H 1 UNL1111111111 0.1542 32 H -0.2589 1.0646 1.5991 H 1 UNL1111111111 0.1580 33 H 2.1206 -3.9097 -0.6486 H 1 UNL1111111111 0.1544 34 H -4.5014 -0.6643 -1.0948 H 1 UNL1111111111 0.1546 35 H -4.1079 0.9675 -0.5657 H 1 UNL1111111111 0.1561 36 H 1.3124 2.9626 1.3909 H 1 UNL1111111111 0.1572 37 H 4.2970 -3.0157 -1.3450 H 1 UNL1111111111 0.1561 38 H 5.8730 -1.1004 -1.5439 H 1 UNL1111111111 0.1566 39 H 3.4930 3.8567 0.6723 H 1 UNL1111111111 0.1539 40 H 6.3819 1.2751 -1.1848 H 1 UNL1111111111 0.1544 41 H -6.3029 -0.8251 0.7123 H 1 UNL1111111111 0.1806 42 H -5.9057 0.8040 1.2574 H 1 UNL1111111111 0.1806 43 H 5.7173 3.5115 -0.3584 H 1 UNL1111111111 0.1510 44 H -8.7182 1.2237 -0.8241 H 1 UNL1111111111 0.3564 @BOND 1 1 24 1 2 1 44 1 3 2 24 2 4 3 4 ar 5 3 7 ar 6 3 9 ar 7 4 5 ar 8 4 14 ar 9 5 6 1 10 5 13 ar 11 6 8 1 12 6 25 1 13 6 26 1 14 7 11 ar 15 7 12 ar 16 8 10 1 17 8 27 1 18 8 28 1 19 9 15 ar 20 9 18 ar 21 10 16 1 22 10 29 1 23 10 30 1 24 11 17 ar 25 11 20 ar 26 12 19 ar 27 12 21 ar 28 13 15 ar 29 13 31 1 30 14 17 ar 31 14 32 1 32 15 33 1 33 16 22 1 34 16 34 1 35 16 35 1 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 38 1 40 20 23 ar 41 20 39 1 42 21 23 ar 43 21 40 1 44 22 24 1 45 22 41 1 46 22 42 1 47 23 43 1