@MOLECULE selexipag 67 69 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.6725 -1.9480 0.2052 S.O2 1 UNL11 2.4068 2 O 0.3303 -3.5898 0.6108 O.3 1 UNL11 -0.4208 3 O -1.4725 -0.9769 2.0950 O.2 1 UNL11 -0.5687 4 O -3.8880 -2.3902 -1.1544 O.2 1 UNL11 -0.9252 5 O -4.4679 -2.4887 1.2716 O.2 1 UNL11 -0.8821 6 N 4.0743 -0.0026 0.0697 N.pl3 1 UNL11 -0.4409 7 N 1.9121 0.5473 -0.7068 N.ar 1 UNL11 -0.4613 8 N 1.6050 2.3847 1.3679 N.ar 1 UNL11 -0.2475 9 N -1.9969 -2.4524 0.4629 N.am 1 UNL11 -0.8671 10 C 4.0752 -1.1221 -0.8951 C.3 1 UNL11 -0.0712 11 C 5.3801 0.6392 0.3484 C.3 1 UNL11 0.1290 12 C 3.6126 -2.4020 -0.1632 C.3 1 UNL11 -0.2823 13 C 2.2681 -2.8975 -0.6997 C.3 1 UNL11 -0.3259 14 C 2.9356 0.7843 0.1581 C.ar 1 UNL11 0.3186 15 C 6.3587 -0.4069 0.9013 C.3 1 UNL11 -0.4651 16 C 5.9523 1.3302 -0.8989 C.3 1 UNL11 -0.4921 17 C 1.6447 -3.9486 0.2199 C.3 1 UNL11 -0.0192 18 C 2.7629 1.7523 1.2003 C.ar 1 UNL11 -0.1287 19 C 0.7549 1.2196 -0.5500 C.ar 1 UNL11 0.1647 20 C 0.5864 2.1303 0.5206 C.ar 1 UNL11 -0.0056 21 C -0.2915 0.9623 -1.5529 C.ar 1 UNL11 -0.0256 22 C -0.6896 2.8078 0.7972 C.ar 1 UNL11 0.0072 23 C 0.2526 -2.5183 1.5314 C.3 1 UNL11 -0.1286 24 C -0.8404 2.0295 -2.2684 C.ar 1 UNL11 -0.1390 25 C -0.7258 -0.3415 -1.7968 C.ar 1 UNL11 -0.1341 26 C -1.6035 2.2057 1.6635 C.ar 1 UNL11 -0.1344 27 C -0.9770 4.0415 0.2116 C.ar 1 UNL11 -0.1479 28 C -1.1432 -1.9220 1.4050 C.2 1 UNL11 0.6133 29 C -1.8546 1.7950 -3.1926 C.ar 1 UNL11 -0.1533 30 C -1.7438 -0.5711 -2.7200 C.ar 1 UNL11 -0.1332 31 C -2.8272 2.8232 1.9104 C.ar 1 UNL11 -0.1553 32 C -2.2077 4.6475 0.4535 C.ar 1 UNL11 -0.1500 33 C -2.3129 0.4966 -3.4118 C.ar 1 UNL11 -0.1392 34 C -3.1343 4.0361 1.2966 C.ar 1 UNL11 -0.1505 35 C -3.6521 -0.1974 0.2736 C.3 1 UNL11 -0.7528 36 H 5.0923 -1.2654 -1.3143 H 1 UNL11 0.1332 37 H 3.4182 -0.9022 -1.7704 H 1 UNL11 0.1700 38 H 5.2224 1.4174 1.1460 H 1 UNL11 0.1406 39 H 4.3795 -3.1903 -0.2645 H 1 UNL11 0.1340 40 H 3.5403 -2.1973 0.9247 H 1 UNL11 0.1566 41 H 2.3888 -3.2982 -1.7233 H 1 UNL11 0.1492 42 H 1.5677 -2.0397 -0.8194 H 1 UNL11 0.1792 43 H 6.6689 -1.1333 0.1434 H 1 UNL11 0.1508 44 H 5.9058 -0.9706 1.7274 H 1 UNL11 0.1606 45 H 7.2649 0.0765 1.2832 H 1 UNL11 0.1527 46 H 6.8845 1.8547 -0.6627 H 1 UNL11 0.1577 47 H 5.2491 2.0696 -1.3019 H 1 UNL11 0.1603 48 H 6.1713 0.6214 -1.7038 H 1 UNL11 0.1547 49 H 2.2543 -4.1573 1.1148 H 1 UNL11 0.1197 50 H 1.4485 -4.9028 -0.3078 H 1 UNL11 0.1400 51 H 3.5582 1.9908 1.9093 H 1 UNL11 0.1870 52 H 0.4078 -2.9183 2.5518 H 1 UNL11 0.1550 53 H 1.0135 -1.7385 1.3315 H 1 UNL11 0.1624 54 H -0.4750 3.0419 -2.1064 H 1 UNL11 0.1566 55 H -0.2651 -1.1757 -1.2675 H 1 UNL11 0.1622 56 H -1.3485 1.2621 2.1555 H 1 UNL11 0.1887 57 H -0.2378 4.5317 -0.4193 H 1 UNL11 0.1569 58 H -2.2885 2.6278 -3.7414 H 1 UNL11 0.1483 59 H -2.1080 -1.5874 -2.8917 H 1 UNL11 0.1751 60 H -3.5378 2.3609 2.5928 H 1 UNL11 0.1522 61 H -2.4423 5.6021 -0.0115 H 1 UNL11 0.1495 62 H -3.1137 0.3145 -4.1258 H 1 UNL11 0.1484 63 H -4.0937 4.5119 1.4841 H 1 UNL11 0.1436 64 H -1.6630 -3.2496 -0.0861 H 1 UNL11 0.3441 65 H -2.9742 0.2556 -0.4712 H 1 UNL11 0.2073 66 H -3.3175 0.1833 1.2583 H 1 UNL11 0.2219 67 H -4.6447 0.2363 0.0920 H 1 UNL11 0.1897 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 35 1 5 2 17 1 6 2 23 1 7 3 28 2 8 6 10 1 9 6 11 1 10 6 14 1 11 7 14 ar 12 7 19 ar 13 8 18 ar 14 8 20 ar 15 9 28 am 16 9 64 1 17 10 12 1 18 10 36 1 19 10 37 1 20 11 15 1 21 11 16 1 22 11 38 1 23 12 13 1 24 12 39 1 25 12 40 1 26 13 17 1 27 13 41 1 28 13 42 1 29 14 18 ar 30 15 43 1 31 15 44 1 32 15 45 1 33 16 46 1 34 16 47 1 35 16 48 1 36 17 49 1 37 17 50 1 38 18 51 1 39 19 20 ar 40 19 21 1 41 20 22 1 42 21 24 ar 43 21 25 ar 44 22 26 ar 45 22 27 ar 46 23 28 1 47 23 52 1 48 23 53 1 49 24 29 ar 50 24 54 1 51 25 30 ar 52 25 55 1 53 26 31 ar 54 26 56 1 55 27 32 ar 56 27 57 1 57 29 33 ar 58 29 58 1 59 30 33 ar 60 30 59 1 61 31 34 ar 62 31 60 1 63 32 34 ar 64 32 61 1 65 33 62 1 66 34 63 1 67 35 65 1 68 35 66 1 69 35 67 1