@MOLECULE [(2R,4S)-4-(5-chloroindol-1-ium-2-yl)sulfonyl-2-isobutyl-piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 64 68 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8991 0.8184 1.2116 C.3 1 UNL111111111 0.0622 2 C 0.6314 0.6425 1.4396 C.3 1 UNL111111111 -0.0994 3 N -1.1590 2.2085 0.7726 N.am 1 UNL111111111 -0.4941 4 C 0.0167 3.0856 0.6825 C.3 1 UNL111111111 -0.0860 5 C 1.1054 2.4228 -0.1925 C.3 1 UNL111111111 -0.1021 6 N 1.4540 1.0752 0.3049 N.3 1 UNL111111111 -0.7411 7 S 1.8464 -0.1358 -0.8915 S.O2 1 UNL111111111 2.3444 8 O 1.5726 0.4062 -2.1935 O.2 1 UNL111111111 -0.8653 9 O 1.2951 -1.3917 -0.4217 O.2 1 UNL111111111 -0.9383 10 C 3.5750 -0.3093 -0.6859 C.ar 1 UNL111111111 -0.2510 11 C 4.6107 0.5341 -1.0551 C.ar 1 UNL111111111 -0.1511 12 C 5.8275 -0.0891 -0.6339 C.ar 1 UNL111111111 -0.0794 13 C 7.1801 0.2727 -0.7155 C.ar 1 UNL111111111 -0.1226 14 C 8.0943 -0.6056 -0.1842 C.ar 1 UNL111111111 -0.0301 15 CL 9.7560 -0.2031 -0.2606 Cl 1 UNL111111111 -0.0808 16 C 5.4667 -1.3315 -0.0095 C.ar 1 UNL111111111 0.1034 17 N 4.0863 -1.4425 -0.0463 N.ar 1 UNL111111111 -0.3133 18 C 6.4318 -2.2079 0.5220 C.ar 1 UNL111111111 -0.1973 19 C 7.7536 -1.8313 0.4270 C.ar 1 UNL111111111 -0.1279 20 C -2.2721 2.5806 0.0557 C.2 1 UNL111111111 0.5795 21 O -2.3784 3.6792 -0.4461 O.2 1 UNL111111111 -0.4781 22 C -3.4283 1.6077 -0.0488 C.ar 1 UNL111111111 0.2459 23 N -4.4741 1.7866 0.7880 N.ar 1 UNL111111111 -0.3856 24 C -5.5541 1.0069 0.6009 C.ar 1 UNL111111111 0.1100 25 C -5.5951 0.0356 -0.4155 C.ar 1 UNL111111111 -0.1995 26 C -4.4476 -0.0972 -1.2180 C.ar 1 UNL111111111 0.1152 27 N -3.3686 0.6840 -1.0343 N.ar 1 UNL111111111 -0.3987 28 C -6.7777 -0.7905 -0.6286 C.ar 1 UNL111111111 0.0679 29 C -7.3839 -1.4505 0.4437 C.ar 1 UNL111111111 -0.2564 30 C -8.5253 -2.2223 0.1937 C.ar 1 UNL111111111 0.0708 31 N -9.0595 -2.3538 -1.0348 N.ar 1 UNL111111111 -0.3699 32 C -8.4689 -1.7182 -2.0638 C.ar 1 UNL111111111 0.0717 33 C -7.3247 -0.9258 -1.9072 C.ar 1 UNL111111111 -0.2508 34 C -1.6662 0.5409 2.5199 C.3 1 UNL111111111 -0.3405 35 C -2.0546 -0.9325 2.7513 C.3 1 UNL111111111 -0.0574 36 C -3.0061 -1.4553 1.6701 C.3 1 UNL111111111 -0.4596 37 C -0.8393 -1.8579 2.8557 C.3 1 UNL111111111 -0.4643 38 H -1.2360 0.1085 0.4084 H 1 UNL111111111 0.1669 39 H 0.9557 1.2287 2.3326 H 1 UNL111111111 0.1503 40 H 0.8403 -0.4243 1.6911 H 1 UNL111111111 0.1712 41 H 0.3912 3.2916 1.7095 H 1 UNL111111111 0.1472 42 H -0.2684 4.0754 0.2494 H 1 UNL111111111 0.1763 43 H 0.7565 2.4074 -1.2552 H 1 UNL111111111 0.1721 44 H 2.0335 3.0395 -0.1621 H 1 UNL111111111 0.1437 45 H 4.5435 1.4754 -1.5656 H 1 UNL111111111 0.1769 46 H 7.4710 1.2124 -1.1825 H 1 UNL111111111 0.1754 47 H 3.5388 -2.2200 0.2728 H 1 UNL111111111 0.3368 48 H 6.1382 -3.1444 0.9865 H 1 UNL111111111 0.1658 49 H 8.5424 -2.4757 0.8217 H 1 UNL111111111 0.1764 50 H -6.4006 1.1803 1.2797 H 1 UNL111111111 0.1896 51 H -4.3768 -0.8416 -2.0238 H 1 UNL111111111 0.1931 52 H -6.9791 -1.3769 1.4486 H 1 UNL111111111 0.1702 53 H -9.0420 -2.7612 0.9970 H 1 UNL111111111 0.1716 54 H -8.9419 -1.8563 -3.0438 H 1 UNL111111111 0.1735 55 H -6.8837 -0.4200 -2.7622 H 1 UNL111111111 0.1746 56 H -1.0813 0.9054 3.3853 H 1 UNL111111111 0.1461 57 H -2.5934 1.1550 2.5385 H 1 UNL111111111 0.1693 58 H -2.5976 -0.9656 3.7331 H 1 UNL111111111 0.1327 59 H -2.5303 -1.4708 0.6816 H 1 UNL111111111 0.1543 60 H -3.9116 -0.8460 1.6063 H 1 UNL111111111 0.1375 61 H -3.3157 -2.4848 1.8859 H 1 UNL111111111 0.1490 62 H -0.3538 -2.0029 1.8787 H 1 UNL111111111 0.1669 63 H -1.1345 -2.8539 3.2055 H 1 UNL111111111 0.1441 64 H -0.0947 -1.4729 3.5585 H 1 UNL111111111 0.1376 @BOND 1 1 2 1 2 1 3 1 3 1 34 1 4 1 38 1 5 2 6 1 6 2 39 1 7 2 40 1 8 3 4 1 9 3 20 am 10 4 5 1 11 4 41 1 12 4 42 1 13 5 6 1 14 5 43 1 15 5 44 1 16 6 7 1 17 7 8 2 18 7 9 2 19 7 10 1 20 10 11 ar 21 10 17 ar 22 11 12 ar 23 11 45 1 24 12 13 ar 25 12 16 ar 26 13 14 ar 27 13 46 1 28 14 15 1 29 14 19 ar 30 16 17 ar 31 16 18 ar 32 17 47 1 33 18 19 ar 34 18 48 1 35 19 49 1 36 20 21 2 37 20 22 1 38 22 23 ar 39 22 27 ar 40 23 24 ar 41 24 25 ar 42 24 50 1 43 25 26 ar 44 25 28 1 45 26 27 ar 46 26 51 1 47 28 29 ar 48 28 33 ar 49 29 30 ar 50 29 52 1 51 30 31 ar 52 30 53 1 53 31 32 ar 54 32 33 ar 55 32 54 1 56 33 55 1 57 34 35 1 58 34 56 1 59 34 57 1 60 35 36 1 61 35 37 1 62 35 58 1 63 36 59 1 64 36 60 1 65 36 61 1 66 37 62 1 67 37 63 1 68 37 64 1