@MOLECULE vardenafil 66 69 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 3.2581 -1.5183 1.6218 S.O2 1 UNL1 2.3510 2 O 2.9042 -0.9353 2.8911 O.2 1 UNL1 -0.8730 3 O 3.9527 -2.7822 1.5084 O.2 1 UNL1 -0.9167 4 O -1.6627 -1.8340 -1.5898 O.3 1 UNL1 -0.4117 5 O -1.5817 3.6913 0.6698 O.2 1 UNL1 -0.3927 6 N 4.2314 -0.3453 0.7718 N.3 1 UNL1 -0.7383 7 N 5.3766 1.4933 -1.0963 N.3 1 UNL1 -0.4306 8 N -3.6926 0.8283 0.0732 N.ar 1 UNL1 -0.1292 9 N -2.7508 -0.1832 0.1945 N.ar 1 UNL1 -0.3719 10 N -1.0254 1.5017 0.3467 N.ar 1 UNL1 -0.5400 11 N -5.6110 1.9499 0.1021 N.ar 1 UNL1 -0.4238 12 C 4.9400 -0.8281 -0.4258 C.3 1 UNL1 -0.0808 13 C 3.6357 0.9882 0.5681 C.3 1 UNL1 -0.0805 14 C 6.0374 0.1951 -0.8169 C.3 1 UNL1 -0.1281 15 C 4.7422 1.9887 0.1488 C.3 1 UNL1 -0.1233 16 C 6.3363 2.4764 -1.6555 C.3 1 UNL1 -0.1034 17 C 1.7785 -1.6599 0.6657 C.ar 1 UNL1 -0.4922 18 C 5.5613 3.6275 -2.3100 C.3 1 UNL1 -0.4454 19 C 0.7675 -0.7154 0.8142 C.ar 1 UNL1 0.0726 20 C 1.6342 -2.7125 -0.2370 C.ar 1 UNL1 0.0400 21 C -0.3878 -0.7928 0.0319 C.ar 1 UNL1 -0.2153 22 C -0.5133 -1.8565 -0.8855 C.ar 1 UNL1 0.3403 23 C -1.3926 0.2741 0.1585 C.ar 1 UNL1 0.4275 24 C 0.4897 -2.8182 -1.0226 C.ar 1 UNL1 -0.3443 25 C -5.0757 0.7114 -0.0074 C.ar 1 UNL1 0.2312 26 C -3.3622 2.1796 0.3040 C.ar 1 UNL1 -0.2474 27 C -5.8059 -0.5539 -0.2379 C.3 1 UNL1 -0.2771 28 C -4.5896 2.8601 0.3027 C.ar 1 UNL1 0.2153 29 C -1.9683 2.5714 0.4622 C.ar 1 UNL1 0.6075 30 C -5.7177 -1.4777 0.9877 C.3 1 UNL1 -0.2431 31 C -4.8339 4.3002 0.4718 C.3 1 UNL1 -0.4346 32 C -6.2749 -2.8603 0.6608 C.3 1 UNL1 -0.4349 33 C -1.9411 -2.8858 -2.5274 C.3 1 UNL1 0.0056 34 C -3.3562 -2.5679 -2.9812 C.3 1 UNL1 -0.4591 35 H 5.4257 -1.8080 -0.2039 H 1 UNL1 0.1572 36 H 4.2550 -0.9672 -1.2931 H 1 UNL1 0.1251 37 H 2.8437 0.9842 -0.2178 H 1 UNL1 0.1374 38 H 3.1804 1.3426 1.5236 H 1 UNL1 0.1581 39 H 6.5513 -0.1557 -1.7351 H 1 UNL1 0.1306 40 H 6.7972 0.2587 -0.0095 H 1 UNL1 0.1287 41 H 4.2778 2.9774 -0.0524 H 1 UNL1 0.1428 42 H 5.4669 2.1210 0.9797 H 1 UNL1 0.1255 43 H 7.0451 2.8682 -0.8959 H 1 UNL1 0.1136 44 H 6.9484 1.9644 -2.4313 H 1 UNL1 0.1335 45 H 6.2077 4.2049 -2.9781 H 1 UNL1 0.1444 46 H 5.1422 4.3156 -1.5691 H 1 UNL1 0.1450 47 H 4.7223 3.2382 -2.9041 H 1 UNL1 0.1637 48 H 0.8522 0.1111 1.5430 H 1 UNL1 0.2021 49 H 2.4190 -3.4761 -0.3378 H 1 UNL1 0.1755 50 H 0.3916 -3.6366 -1.7267 H 1 UNL1 0.1667 51 H -2.9858 -0.9961 -0.3968 H 1 UNL1 0.3275 52 H -6.8775 -0.3251 -0.4572 H 1 UNL1 0.1889 53 H -5.4272 -1.0679 -1.1455 H 1 UNL1 0.1506 54 H -6.2766 -1.0260 1.8327 H 1 UNL1 0.1559 55 H -4.6727 -1.5620 1.3445 H 1 UNL1 0.1473 56 H -3.9168 4.8373 0.7711 H 1 UNL1 0.1828 57 H -5.6041 4.4924 1.2380 H 1 UNL1 0.1771 58 H -5.1994 4.7583 -0.4629 H 1 UNL1 0.1751 59 H -7.3231 -2.8080 0.3436 H 1 UNL1 0.1464 60 H -5.7089 -3.3505 -0.1380 H 1 UNL1 0.1350 61 H -6.2337 -3.5175 1.5385 H 1 UNL1 0.1482 62 H -1.8661 -3.8600 -2.0144 H 1 UNL1 0.1312 63 H -1.2035 -2.8194 -3.3472 H 1 UNL1 0.1363 64 H -4.0900 -2.7310 -2.1818 H 1 UNL1 0.1563 65 H -3.6460 -3.1993 -3.8318 H 1 UNL1 0.1668 66 H -3.4464 -1.5207 -3.3082 H 1 UNL1 0.1713 @BOND 1 65 34 1 2 63 33 1 3 66 34 1 4 34 33 1 5 34 64 1 6 45 18 1 7 47 18 1 8 33 62 1 9 33 4 1 10 44 16 1 11 18 16 1 12 18 46 1 13 39 14 1 14 50 24 1 15 16 7 1 16 16 43 1 17 4 22 1 18 36 12 1 19 53 27 1 20 7 14 1 21 7 15 1 22 24 22 ar 23 24 20 ar 24 22 21 ar 25 14 12 1 26 14 40 1 27 58 31 1 28 52 27 1 29 12 35 1 30 12 6 1 31 51 9 1 32 49 20 1 33 27 25 1 34 27 30 1 35 20 17 ar 36 37 13 1 37 60 32 1 38 41 15 1 39 25 8 ar 40 25 11 ar 41 21 23 1 42 21 19 ar 43 8 9 ar 44 8 26 ar 45 11 28 ar 46 15 13 1 47 15 42 1 48 23 9 ar 49 23 10 ar 50 28 26 ar 51 28 31 1 52 26 29 ar 53 59 32 1 54 10 29 ar 55 29 5 2 56 31 56 1 57 31 57 1 58 13 6 1 59 13 38 1 60 32 30 1 61 32 61 1 62 17 19 ar 63 17 1 1 64 6 1 1 65 19 48 1 66 30 55 1 67 30 54 1 68 3 1 2 69 1 2 2