@MOLECULE siponimod 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.0391 2.7962 0.7197 F 1 UNL1111111111 -0.2049 2 F -5.5694 2.5459 -0.6800 F 1 UNL1111111111 -0.2066 3 F -5.9796 2.4079 1.3944 F 1 UNL1111111111 -0.2078 4 O 10.8351 1.4603 -0.0908 O.3 1 UNL1111111111 -0.5648 5 O 9.1716 2.9377 -0.2064 O.2 1 UNL1111111111 -0.4943 6 O -1.0415 -0.7985 0.1038 O.2 1 UNL1111111111 -0.1739 7 N 7.4978 -0.6136 0.0592 N.3 1 UNL1111111111 -0.4030 8 N 0.2770 -1.2041 0.2067 N.2 1 UNL1111111111 -0.2434 9 C -7.2809 0.0156 -0.1880 C.3 1 UNL1111111111 -0.1272 10 C -8.2413 -0.6987 0.7867 C.3 1 UNL1111111111 -0.2670 11 C -7.6272 -0.3497 -1.6469 C.3 1 UNL1111111111 -0.2655 12 C 8.8500 0.6851 -1.0579 C.3 1 UNL1111111111 -0.2541 13 C -9.6889 -0.2993 0.4735 C.3 1 UNL1111111111 -0.2608 14 C -9.0778 0.0446 -1.9510 C.3 1 UNL1111111111 -0.2606 15 C -10.0426 -0.6475 -0.9786 C.3 1 UNL1111111111 -0.2651 16 C 8.9609 -0.6737 -0.2999 C.3 1 UNL1111111111 -0.1080 17 C 7.3228 0.6502 -0.7435 C.3 1 UNL1111111111 -0.1090 18 C -5.8541 -0.3645 0.1065 C.ar 1 UNL1111111111 0.0688 19 C 6.7032 -1.7677 -0.3983 C.3 1 UNL1111111111 -0.1290 20 C -4.8439 0.5545 0.4133 C.ar 1 UNL1111111111 -0.1696 21 C 9.5659 1.8228 -0.4201 C.2 1 UNL1111111111 0.6433 22 C 5.2351 -1.4282 -0.3692 C.ar 1 UNL1111111111 -0.0391 23 C -5.5231 -1.7277 0.0603 C.ar 1 UNL1111111111 -0.1926 24 C 4.5345 -1.2577 0.8292 C.ar 1 UNL1111111111 0.0349 25 C -3.5451 0.1123 0.6840 C.ar 1 UNL1111111111 -0.0808 26 C -4.2325 -2.1690 0.3147 C.ar 1 UNL1111111111 -0.0999 27 C -3.2373 -1.2443 0.6342 C.ar 1 UNL1111111111 -0.0616 28 C -5.1029 2.0334 0.4604 C.3 1 UNL1111111111 0.5604 29 C 4.5695 -1.2845 -1.5912 C.ar 1 UNL1111111111 -0.1667 30 C 5.1821 -1.3814 2.1756 C.3 1 UNL1111111111 -0.2591 31 C 3.1715 -0.9431 0.7850 C.ar 1 UNL1111111111 -0.1613 32 C 2.5177 -0.7925 -0.4349 C.ar 1 UNL1111111111 -0.0116 33 C 3.2175 -0.9673 -1.6315 C.ar 1 UNL1111111111 -0.1605 34 C -1.8383 -1.6968 0.9087 C.3 1 UNL1111111111 -0.0818 35 C 5.5151 0.0102 2.7229 C.3 1 UNL1111111111 -0.4246 36 C 1.0826 -0.4454 -0.4682 C.2 1 UNL1111111111 0.1355 37 C 0.6761 0.7471 -1.2718 C.3 1 UNL1111111111 -0.4672 38 H -7.4639 1.1092 -0.0708 H 1 UNL1111111111 0.1601 39 H -7.9856 -0.4311 1.8285 H 1 UNL1111111111 0.1403 40 H -8.1314 -1.7951 0.7144 H 1 UNL1111111111 0.1366 41 H -6.9361 0.1679 -2.3382 H 1 UNL1111111111 0.1425 42 H -7.4848 -1.4308 -1.8223 H 1 UNL1111111111 0.1374 43 H 9.1009 0.6283 -2.1320 H 1 UNL1111111111 0.1777 44 H -10.3806 -0.8102 1.1675 H 1 UNL1111111111 0.1306 45 H -9.8294 0.7845 0.6473 H 1 UNL1111111111 0.1410 46 H -9.1942 1.1430 -1.8818 H 1 UNL1111111111 0.1412 47 H -9.3315 -0.2226 -2.9928 H 1 UNL1111111111 0.1311 48 H 9.2793 -1.5169 -0.9229 H 1 UNL1111111111 0.1345 49 H 9.5748 -0.6518 0.6155 H 1 UNL1111111111 0.1668 50 H 6.6729 0.5810 -1.6240 H 1 UNL1111111111 0.1431 51 H 6.9563 1.4639 -0.0944 H 1 UNL1111111111 0.1711 52 H -11.0831 -0.3470 -1.1985 H 1 UNL1111111111 0.1295 53 H -10.0041 -1.7428 -1.1242 H 1 UNL1111111111 0.1337 54 H 7.0015 -2.1327 -1.4071 H 1 UNL1111111111 0.1226 55 H 6.9207 -2.6079 0.3068 H 1 UNL1111111111 0.1555 56 H -6.2954 -2.4570 -0.1873 H 1 UNL1111111111 0.1614 57 H -2.7432 0.8122 0.9363 H 1 UNL1111111111 0.1772 58 H -3.9985 -3.2323 0.2627 H 1 UNL1111111111 0.1561 59 H 5.1121 -1.4248 -2.5246 H 1 UNL1111111111 0.1494 60 H 6.1114 -1.9851 2.1254 H 1 UNL1111111111 0.1513 61 H 4.5153 -1.9199 2.8788 H 1 UNL1111111111 0.1422 62 H 2.6147 -0.8172 1.7145 H 1 UNL1111111111 0.1689 63 H 11.3535 2.1855 0.3372 H 1 UNL1111111111 0.3562 64 H 2.7051 -0.8636 -2.5857 H 1 UNL1111111111 0.1589 65 H -1.6404 -2.7409 0.6065 H 1 UNL1111111111 0.1499 66 H -1.5544 -1.5796 1.9719 H 1 UNL1111111111 0.1507 67 H 4.6314 0.6555 2.7551 H 1 UNL1111111111 0.1427 68 H 5.9314 -0.0496 3.7329 H 1 UNL1111111111 0.1393 69 H 6.2670 0.5019 2.0874 H 1 UNL1111111111 0.1653 70 H 1.5334 1.3539 -1.5925 H 1 UNL1111111111 0.1671 71 H 0.0058 1.4062 -0.6957 H 1 UNL1111111111 0.1753 72 H 0.1212 0.4460 -2.1739 H 1 UNL1111111111 0.1714 @BOND 1 1 28 1 2 2 28 1 3 3 28 1 4 4 21 1 5 4 63 1 6 5 21 2 7 6 8 1 8 6 34 1 9 7 16 1 10 7 17 1 11 7 19 1 12 8 36 2 13 9 10 1 14 9 11 1 15 9 18 1 16 9 38 1 17 10 13 1 18 10 39 1 19 10 40 1 20 11 14 1 21 11 41 1 22 11 42 1 23 12 16 1 24 12 17 1 25 12 21 1 26 12 43 1 27 13 15 1 28 13 44 1 29 13 45 1 30 14 15 1 31 14 46 1 32 14 47 1 33 15 52 1 34 15 53 1 35 16 48 1 36 16 49 1 37 17 50 1 38 17 51 1 39 18 20 ar 40 18 23 ar 41 19 22 1 42 19 54 1 43 19 55 1 44 20 25 ar 45 20 28 1 46 22 24 ar 47 22 29 ar 48 23 26 ar 49 23 56 1 50 24 30 1 51 24 31 ar 52 25 27 ar 53 25 57 1 54 26 27 ar 55 26 58 1 56 27 34 1 57 29 33 ar 58 29 59 1 59 30 35 1 60 30 60 1 61 30 61 1 62 31 32 ar 63 31 62 1 64 32 33 ar 65 32 36 1 66 33 64 1 67 34 65 1 68 34 66 1 69 35 67 1 70 35 68 1 71 35 69 1 72 36 37 1 73 37 70 1 74 37 71 1 75 37 72 1