@MOLECULE ivacaftor 57 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.0083 -2.5881 0.4532 O.3 1 UNL1 -0.4776 2 O 0.4807 -2.2802 -0.6706 O.2 1 UNL1 -0.5725 3 O 2.3813 1.2544 0.4899 O.2 1 UNL1 -0.5262 4 N 0.1105 -0.1441 0.0553 N.am 1 UNL1 -0.5514 5 N 4.5252 -2.0541 -0.5323 N.ar 1 UNL1 -0.4156 6 C -1.3855 2.3705 -0.4205 C.3 1 UNL1 0.1448 7 C -5.6436 -0.3043 0.2137 C.3 1 UNL1 0.1551 8 C -2.0405 1.0266 -0.1434 C.ar 1 UNL1 -0.1582 9 C -4.1342 -0.2459 0.1414 C.ar 1 UNL1 -0.1414 10 C -3.4331 0.9429 -0.0545 C.ar 1 UNL1 -0.1048 11 C -1.3023 -0.1674 0.0276 C.ar 1 UNL1 0.2616 12 C -2.4126 3.4531 -0.8233 C.3 1 UNL1 -0.4601 13 C -0.3859 2.2536 -1.5907 C.3 1 UNL1 -0.4719 14 C -0.6838 2.8697 0.8568 C.3 1 UNL1 -0.4669 15 C -3.3575 -1.4057 0.2681 C.ar 1 UNL1 0.2903 16 C -6.1688 -1.2256 -0.9034 C.3 1 UNL1 -0.4613 17 C -6.3037 1.0775 0.0309 C.3 1 UNL1 -0.4673 18 C -6.0592 -0.8465 1.5943 C.3 1 UNL1 -0.4621 19 C -1.9675 -1.3816 0.2283 C.ar 1 UNL1 -0.3591 20 C 0.9205 -1.2020 -0.3049 C.2 1 UNL1 0.6385 21 C 2.3878 -0.9968 -0.2255 C.ar 1 UNL1 -0.4169 22 C 3.0040 0.2493 0.1940 C.ar 1 UNL1 0.5225 23 C 4.4780 0.2445 0.2451 C.ar 1 UNL1 -0.2211 24 C 3.1562 -2.0778 -0.5727 C.ar 1 UNL1 0.1949 25 C 5.2070 -0.8986 -0.1169 C.ar 1 UNL1 0.2128 26 C 5.1664 1.3914 0.6626 C.ar 1 UNL1 -0.0225 27 C 6.6137 -0.8982 -0.0662 C.ar 1 UNL1 -0.2712 28 C 6.5515 1.3944 0.7170 C.ar 1 UNL1 -0.2220 29 C 7.2703 0.2485 0.3505 C.ar 1 UNL1 -0.0509 30 H -4.0169 1.8617 -0.1454 H 1 UNL1 0.1628 31 H -1.9090 4.3948 -1.0670 H 1 UNL1 0.1421 32 H -2.9833 3.1495 -1.7072 H 1 UNL1 0.1479 33 H -3.1131 3.6729 -0.0113 H 1 UNL1 0.1430 34 H -0.2863 3.1977 -2.1349 H 1 UNL1 0.1431 35 H 0.6245 1.9920 -1.2572 H 1 UNL1 0.1542 36 H -0.7085 1.4934 -2.3109 H 1 UNL1 0.1546 37 H -0.2742 3.8749 0.7122 H 1 UNL1 0.1454 38 H -1.3844 2.9071 1.6979 H 1 UNL1 0.1493 39 H 0.1559 2.2353 1.1634 H 1 UNL1 0.1523 40 H -7.2616 -1.2396 -0.9264 H 1 UNL1 0.1360 41 H -5.8117 -0.8972 -1.8846 H 1 UNL1 0.1451 42 H -5.8337 -2.2603 -0.7617 H 1 UNL1 0.1626 43 H -7.3946 0.9943 0.0823 H 1 UNL1 0.1431 44 H -5.9961 1.7765 0.8148 H 1 UNL1 0.1434 45 H -6.0586 1.5132 -0.9429 H 1 UNL1 0.1445 46 H -7.1463 -0.8573 1.7071 H 1 UNL1 0.1367 47 H -5.7057 -1.8739 1.7439 H 1 UNL1 0.1618 48 H -5.6396 -0.2346 2.3988 H 1 UNL1 0.1438 49 H -1.4041 -2.3067 0.3496 H 1 UNL1 0.1982 50 H 0.5603 0.7522 0.3021 H 1 UNL1 0.3571 51 H -3.3743 -3.3465 0.4773 H 1 UNL1 0.3247 52 H 2.6897 -3.0279 -0.9043 H 1 UNL1 0.2032 53 H 5.0636 -2.8688 -0.7985 H 1 UNL1 0.3208 54 H 4.5875 2.2795 0.9428 H 1 UNL1 0.1828 55 H 7.1783 -1.7819 -0.3485 H 1 UNL1 0.1619 56 H 7.0872 2.2839 1.0435 H 1 UNL1 0.1649 57 H 8.3610 0.2626 0.3956 H 1 UNL1 0.1553 @BOND 1 36 13 1 2 34 13 1 3 41 16 1 4 32 12 1 5 13 35 1 6 13 6 1 7 31 12 1 8 45 17 1 9 40 16 1 10 52 24 1 11 16 42 1 12 16 7 1 13 12 6 1 14 12 33 1 15 53 5 1 16 2 20 2 17 24 5 ar 18 24 21 ar 19 5 25 ar 20 6 8 1 21 6 14 1 22 55 27 1 23 20 21 1 24 20 4 am 25 21 22 ar 26 30 10 1 27 8 10 ar 28 8 11 ar 29 25 27 ar 30 25 23 ar 31 27 29 ar 32 10 9 ar 33 11 4 1 34 11 19 ar 35 17 43 1 36 17 7 1 37 17 44 1 38 4 50 1 39 9 7 1 40 9 15 ar 41 22 23 ar 42 22 3 2 43 7 18 1 44 19 15 ar 45 19 49 1 46 23 26 ar 47 15 1 1 48 29 57 1 49 29 28 ar 50 1 51 1 51 26 28 ar 52 26 54 1 53 37 14 1 54 28 56 1 55 14 39 1 56 14 38 1 57 18 46 1 58 18 47 1 59 18 48 1