@MOLECULE 1-pyrenebutyltrimethylammonium 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.1018 -0.4786 -0.3952 N.4 1 UNL1111 -0.0490 2 C -4.6255 -0.1568 -0.7767 C.3 1 UNL1111 -0.2366 3 C -3.7460 0.1613 0.4324 C.3 1 UNL1111 -0.2819 4 C -2.3173 0.4819 -0.0239 C.3 1 UNL1111 -0.2606 5 C -1.4421 0.8702 1.1786 C.3 1 UNL1111 -0.2857 6 C -0.0572 1.1948 0.7104 C.ar 1 UNL1111 0.0213 7 C -6.7527 0.7092 0.3300 C.3 1 UNL1111 -0.3866 8 C -6.8880 -0.7547 -1.6978 C.3 1 UNL1111 -0.3968 9 C -6.1780 -1.7259 0.4979 C.3 1 UNL1111 -0.3865 10 C 0.9179 0.1963 0.5323 C.ar 1 UNL1111 -0.0359 11 C 2.2195 0.5706 0.1100 C.ar 1 UNL1111 -0.0037 12 C 3.2403 -0.4216 -0.0423 C.ar 1 UNL1111 -0.0205 13 C 2.5213 1.9283 -0.1573 C.ar 1 UNL1111 -0.0240 14 C 0.2543 2.5299 0.4376 C.ar 1 UNL1111 -0.1775 15 C 2.9513 -1.7838 0.2154 C.ar 1 UNL1111 -0.0001 16 C 4.5447 -0.0441 -0.4467 C.ar 1 UNL1111 -0.0005 17 C 0.6506 -1.1983 0.7597 C.ar 1 UNL1111 -0.1405 18 C 1.5220 2.8978 0.0042 C.ar 1 UNL1111 -0.1382 19 C 1.6173 -2.1429 0.6093 C.ar 1 UNL1111 -0.1595 20 C 3.8465 2.2838 -0.5840 C.ar 1 UNL1111 -0.1420 21 C 4.8165 1.3405 -0.7200 C.ar 1 UNL1111 -0.1575 22 C 3.9653 -2.7426 0.0812 C.ar 1 UNL1111 -0.1570 23 C 5.5390 -1.0245 -0.5717 C.ar 1 UNL1111 -0.1578 24 C 5.2477 -2.3599 -0.3048 C.ar 1 UNL1111 -0.1409 25 H -4.2303 -1.0273 -1.3259 H 1 UNL1111 0.1291 26 H -4.6480 0.6970 -1.4743 H 1 UNL1111 0.1280 27 H -4.1622 1.0172 0.9952 H 1 UNL1111 0.1370 28 H -3.7352 -0.6911 1.1363 H 1 UNL1111 0.1370 29 H -1.8774 -0.3863 -0.5504 H 1 UNL1111 0.1450 30 H -2.3266 1.3061 -0.7622 H 1 UNL1111 0.1426 31 H -1.4328 0.0565 1.9308 H 1 UNL1111 0.1505 32 H -1.8920 1.7350 1.7081 H 1 UNL1111 0.1481 33 H -6.2677 0.8739 1.2949 H 1 UNL1111 0.1339 34 H -6.6532 1.6113 -0.2786 H 1 UNL1111 0.1356 35 H -7.8131 0.5068 0.4995 H 1 UNL1111 0.1340 36 H -7.9242 -1.0034 -1.4610 H 1 UNL1111 0.1333 37 H -6.8696 0.1324 -2.3337 H 1 UNL1111 0.1340 38 H -6.4346 -1.5910 -2.2331 H 1 UNL1111 0.1340 39 H -5.6834 -1.5373 1.4534 H 1 UNL1111 0.1340 40 H -7.2225 -1.9852 0.6880 H 1 UNL1111 0.1336 41 H -5.6860 -2.5650 -0.0002 H 1 UNL1111 0.1357 42 H -0.5110 3.2945 0.5659 H 1 UNL1111 0.1546 43 H -0.3592 -1.4857 1.0541 H 1 UNL1111 0.1602 44 H 1.7439 3.9423 -0.2065 H 1 UNL1111 0.1533 45 H 1.4046 -3.1966 0.7839 H 1 UNL1111 0.1564 46 H 4.0491 3.3334 -0.7924 H 1 UNL1111 0.1555 47 H 5.8222 1.6083 -1.0397 H 1 UNL1111 0.1558 48 H 3.7472 -3.7893 0.2809 H 1 UNL1111 0.1531 49 H 6.5421 -0.7377 -0.8792 H 1 UNL1111 0.1534 50 H 6.0298 -3.1115 -0.4005 H 1 UNL1111 0.1503 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 10 ar 18 6 14 ar 19 7 33 1 20 7 34 1 21 7 35 1 22 8 36 1 23 8 37 1 24 8 38 1 25 9 39 1 26 9 40 1 27 9 41 1 28 10 11 ar 29 10 17 ar 30 11 12 ar 31 11 13 ar 32 12 15 ar 33 12 16 ar 34 13 18 ar 35 13 20 ar 36 14 18 ar 37 14 42 1 38 15 19 ar 39 15 22 ar 40 16 21 ar 41 16 23 ar 42 17 19 ar 43 17 43 1 44 18 44 1 45 19 45 1 46 20 21 ar 47 20 46 1 48 21 47 1 49 22 24 ar 50 22 48 1 51 23 24 ar 52 23 49 1 53 24 50 1