@MOLECULE 4-(2-((5-isoquinolinylsulfonyl)amino)-3-(4-phenyl-1-piperazinyl)propyl)phenyl 5-isoquinolinesulfonate 49 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 4.9138 0.2887 1.6162 S.O2 1 UNL1 2.3304 2 S -4.3698 3.4029 0.5218 S.3 1 UNL1 2.3379 3 O 5.1054 -0.3631 2.8790 O.2 1 UNL1 -0.8359 4 O 4.4476 1.6472 1.5322 O.2 1 UNL1 -0.8786 5 O -2.7184 3.9456 0.8277 O.2 1 UNL1 -0.5893 6 O -4.8954 3.2520 1.8352 O.3 1 UNL1 -0.7868 7 O -4.8363 4.3625 -0.4187 O.3 1 UNL1 -0.7798 8 N 0.9526 -1.9517 -0.4857 N.ar 1 UNL1 -0.3461 9 N -1.4134 -3.4657 0.1255 N.ar 1 UNL1 0.0036 10 N 3.8718 -0.7000 0.6304 N.pl3 1 UNL1 -0.6428 11 N 6.5170 0.4087 -3.7157 N.ar 1 UNL1 -0.3097 12 N -7.6059 -0.0563 -1.9307 N.ar 1 UNL1 -0.3208 13 C 2.0686 -1.2303 -0.8395 C.3 1 UNL1 0.4321 14 C 0.2465 -2.6442 -1.4866 C.ar 1 UNL1 0.2368 15 C 0.3716 -2.0681 0.7646 C.ar 1 UNL1 -0.0257 16 C 2.6819 -0.3517 0.2402 C.2 1 UNL1 0.0610 17 C -0.9285 -3.3903 -1.0964 C.ar 1 UNL1 -0.1865 18 C -0.6770 -2.7419 1.0557 C.ar 1 UNL1 -0.0706 19 C 1.9374 0.7573 0.5540 C.1 1 UNL1 -0.0399 20 C -2.5396 -4.2139 0.5061 C.ar 1 UNL1 0.0625 21 C 0.8386 1.5322 0.6397 C.2 1 UNL1 -0.0616 22 C 6.4126 0.1709 0.6766 C.ar 1 UNL1 -0.4050 23 C -2.9354 -4.5232 1.8063 C.ar 1 UNL1 0.0389 24 C -3.4671 -4.8118 -0.3456 C.ar 1 UNL1 0.0426 25 C -0.4567 1.1881 0.2452 C.3 1 UNL1 0.1070 26 C 0.6687 2.8434 1.1301 C.2 1 UNL1 0.1274 27 C 6.4312 0.2609 -0.7474 C.ar 1 UNL1 0.1366 28 C -3.9954 -5.2569 2.1091 C.ar 1 UNL1 -0.0498 29 C -4.5151 -5.5386 -0.0578 C.ar 1 UNL1 -0.0326 30 C 7.6329 -0.0042 1.2513 C.ar 1 UNL1 0.1519 31 C -1.6788 1.8346 0.2518 C.2 1 UNL1 -0.3178 32 C -0.3953 3.5362 1.1812 C.2 1 UNL1 -0.1721 33 C -1.6810 3.1769 0.7761 C.2 1 UNL1 0.4847 34 C -4.8474 -5.8134 1.2432 C.ar 1 UNL1 0.1071 35 C 7.6924 0.1522 -1.5334 C.ar 1 UNL1 -0.1784 36 C 8.7583 -0.0911 0.5519 C.ar 1 UNL1 -0.0777 37 C 5.3740 0.4441 -1.6224 C.ar 1 UNL1 -0.1172 38 C 8.8175 -0.0257 -0.7503 C.ar 1 UNL1 0.0988 39 C 7.5412 0.2437 -2.9274 C.ar 1 UNL1 0.2385 40 C 5.4154 0.5050 -2.9306 C.ar 1 UNL1 0.1834 41 C -4.1383 1.8429 -0.2276 C.ar 1 UNL1 -0.4833 42 C -5.2978 1.2210 -0.7808 C.ar 1 UNL1 0.0990 43 C -2.8712 1.2310 -0.2494 C.ar 1 UNL1 0.2454 44 C -5.2330 -0.1343 -1.4089 C.ar 1 UNL1 -0.1299 45 C -2.9317 -0.0240 -0.8408 C.ar 1 UNL1 -0.1198 46 C -6.5717 1.7483 -0.8210 C.ar 1 UNL1 -0.1228 47 C -3.9467 -0.6156 -1.3425 C.ar 1 UNL1 0.0836 48 C -6.4321 -0.6037 -1.9167 C.ar 1 UNL1 0.2191 49 C -7.6502 1.1545 -1.3606 C.ar 1 UNL1 0.2522 @BOND 1 11 40 ar 2 11 39 ar 3 40 37 ar 4 39 35 ar 5 12 48 ar 6 12 49 ar 7 48 44 ar 8 37 27 ar 9 35 38 ar 10 35 27 ar 11 14 17 ar 12 14 8 ar 13 44 47 ar 14 44 42 ar 15 49 46 ar 16 47 45 ar 17 17 9 ar 18 45 43 ar 19 13 8 1 20 13 16 1 21 46 42 ar 22 42 41 ar 23 38 36 ar 24 27 22 ar 25 8 15 ar 26 7 2 1 27 24 29 ar 28 24 20 ar 29 43 41 ar 30 43 31 1 31 41 2 1 32 29 34 ar 33 9 20 1 34 9 18 ar 35 16 19 2 36 16 10 1 37 25 31 1 38 25 21 1 39 31 33 2 40 20 23 ar 41 2 5 1 42 2 6 1 43 36 30 ar 44 19 21 2 45 10 1 1 46 21 26 1 47 22 30 ar 48 22 1 1 49 15 18 ar 50 33 5 1 51 33 32 1 52 26 32 2 53 34 28 ar 54 4 1 2 55 1 3 2 56 23 28 ar