@MOLECULE (2R)-2-pentyl-6-phenyl-pyrazolo[1,2-a]cinnoline-4,11-diium-1,3-dione 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.6662 -2.5022 0.0541 O.2 1 UNL11111111 -0.4263 2 O -1.3597 0.8552 3.1035 O.2 1 UNL11111111 -0.4174 3 N -0.6440 -1.6238 0.7722 N.ar 1 UNL11111111 -0.3074 4 N -0.2668 -0.6266 1.7155 N.ar 1 UNL11111111 -0.2887 5 C -2.6537 -0.7570 1.7687 C.3 1 UNL11111111 -0.2975 6 C -3.6616 0.1962 1.1281 C.3 1 UNL11111111 -0.2507 7 C -2.0772 -1.7138 0.7354 C.2 1 UNL11111111 0.5461 8 C -1.4381 -0.0204 2.2916 C.2 1 UNL11111111 0.5432 9 C -3.0487 1.0068 -0.0217 C.3 1 UNL11111111 -0.2831 10 C 0.1564 -1.7971 -0.3948 C.ar 1 UNL11111111 0.1605 11 C -4.1240 1.8577 -0.7081 C.3 1 UNL11111111 -0.2663 12 C 1.3425 -1.0526 -0.5713 C.ar 1 UNL11111111 -0.0544 13 C 0.8794 0.1577 1.4778 C.ar 1 UNL11111111 0.0201 14 C 1.6957 -0.0537 0.4246 C.ar 1 UNL11111111 -0.1010 15 C -3.5250 2.6284 -1.8924 C.3 1 UNL11111111 -0.2474 16 C -0.2126 -2.7696 -1.3317 C.ar 1 UNL11111111 -0.1960 17 C 2.9374 0.7110 0.2717 C.ar 1 UNL11111111 -0.0036 18 C 2.1352 -1.2944 -1.6946 C.ar 1 UNL11111111 -0.1171 19 C 0.5933 -2.9893 -2.4447 C.ar 1 UNL11111111 -0.1096 20 C 1.7625 -2.2541 -2.6303 C.ar 1 UNL11111111 -0.1710 21 C -4.6055 3.4218 -2.6269 C.3 1 UNL11111111 -0.4413 22 C 2.9803 1.8081 -0.5918 C.ar 1 UNL11111111 -0.1496 23 C 4.0764 0.3312 0.9851 C.ar 1 UNL11111111 -0.1437 24 C 4.1663 2.5226 -0.7421 C.ar 1 UNL11111111 -0.1420 25 C 5.2600 1.0489 0.8296 C.ar 1 UNL11111111 -0.1410 26 C 5.3055 2.1425 -0.0337 C.ar 1 UNL11111111 -0.1508 27 H -3.1386 -1.3362 2.5960 H 1 UNL11111111 0.2107 28 H -4.5299 -0.3881 0.7551 H 1 UNL11111111 0.1638 29 H -4.0643 0.8843 1.9006 H 1 UNL11111111 0.1618 30 H -2.2379 1.6595 0.3553 H 1 UNL11111111 0.1447 31 H -2.5819 0.3329 -0.7661 H 1 UNL11111111 0.1434 32 H -4.5733 2.5641 0.0143 H 1 UNL11111111 0.1386 33 H -4.9524 1.2142 -1.0602 H 1 UNL11111111 0.1405 34 H 1.0578 0.9087 2.2603 H 1 UNL11111111 0.2002 35 H -3.0331 1.9262 -2.5928 H 1 UNL11111111 0.1372 36 H -2.7295 3.3107 -1.5373 H 1 UNL11111111 0.1356 37 H -1.1165 -3.3676 -1.1947 H 1 UNL11111111 0.1925 38 H 3.0554 -0.7244 -1.8362 H 1 UNL11111111 0.1649 39 H 0.3048 -3.7467 -3.1737 H 1 UNL11111111 0.1558 40 H 2.3858 -2.4313 -3.5045 H 1 UNL11111111 0.1566 41 H -5.0968 4.1421 -1.9632 H 1 UNL11111111 0.1420 42 H -4.1833 3.9847 -3.4670 H 1 UNL11111111 0.1411 43 H -5.3819 2.7625 -3.0313 H 1 UNL11111111 0.1430 44 H 2.0889 2.0996 -1.1447 H 1 UNL11111111 0.1587 45 H 4.0357 -0.5261 1.6558 H 1 UNL11111111 0.1618 46 H 4.2027 3.3790 -1.4120 H 1 UNL11111111 0.1480 47 H 6.1502 0.7550 1.3820 H 1 UNL11111111 0.1490 48 H 6.2308 2.7015 -0.1533 H 1 UNL11111111 0.1462 @BOND 1 40 20 1 2 42 21 1 3 39 19 1 4 43 21 1 5 20 19 ar 6 20 18 ar 7 21 41 1 8 21 15 1 9 35 15 1 10 19 16 ar 11 15 36 1 12 15 11 1 13 38 18 1 14 18 12 ar 15 46 24 1 16 16 37 1 17 16 10 ar 18 44 22 1 19 33 11 1 20 31 9 1 21 24 22 ar 22 24 26 ar 23 11 9 1 24 11 32 1 25 22 17 ar 26 12 10 ar 27 12 14 ar 28 10 3 ar 29 48 26 1 30 26 25 ar 31 9 30 1 32 9 6 1 33 1 7 2 34 17 14 1 35 17 23 ar 36 14 13 ar 37 7 3 am 38 7 5 1 39 28 6 1 40 3 4 ar 41 25 23 ar 42 25 47 1 43 23 45 1 44 6 5 1 45 6 29 1 46 13 4 ar 47 13 34 1 48 4 8 am 49 5 8 1 50 5 27 1 51 8 2 2