@MOLECULE (2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-{[(1s,2r,5s)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-n-(2-methyl-2-propanyl)-2-piperazinecarboxamide 106 110 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8004 -1.4014 -1.3985 C.3 1 UNL1111111111 -0.0871 2 C -0.3492 -1.1366 0.0675 C.3 1 UNL1111111111 -0.0860 3 C 1.0695 -1.7279 0.1664 C.2 1 UNL1111111111 0.5745 4 O 8.3872 0.9549 1.0369 O.3 1 UNL1111111111 -0.5509 5 O -3.0619 -2.8033 -1.0590 O.2 1 UNL1111111111 -0.5192 6 N -4.7383 0.0808 -0.2626 N.ar 1 UNL1111111111 -0.2715 7 C 2.0930 -4.7620 2.1437 C.3 1 UNL1111111111 -0.4961 8 C -1.6277 0.9538 0.0473 C.3 1 UNL1111111111 -0.1457 9 C -2.0858 0.6383 -1.3954 C.3 1 UNL1111111111 -0.0832 10 C 0.1564 0.6520 1.6811 C.3 1 UNL1111111111 -0.1870 11 C 1.4111 1.5483 1.4961 C.3 1 UNL1111111111 0.1690 12 C 2.7054 0.8302 1.8873 C.3 1 UNL1111111111 -0.3267 13 C 3.8215 1.0916 0.8679 C.3 1 UNL1111111111 -0.1709 14 C 4.2578 2.5646 0.8854 C.3 1 UNL1111111111 -0.3001 15 C 5.2246 2.8812 -0.2120 C.ar 1 UNL1111111111 0.0192 16 C 4.8906 2.6315 -1.5464 C.ar 1 UNL1111111111 -0.2008 17 C 7.4056 3.6530 -0.9161 C.ar 1 UNL1111111111 -0.1191 18 C 6.4786 3.4132 0.0960 C.ar 1 UNL1111111111 -0.1968 19 C 4.9994 0.1862 1.2173 C.2 1 UNL1111111111 0.5797 20 C 7.0010 -0.9786 0.3198 C.3 1 UNL1111111111 0.0192 21 C 8.6912 0.0167 -1.1842 C.3 1 UNL1111111111 -0.3392 22 C -10.7030 -0.3990 0.3374 C.3 1 UNL1111111111 -0.1297 23 C 7.1142 -1.8758 -0.9482 C.3 1 UNL1111111111 -0.1139 24 C -3.2014 -1.5995 -1.1837 C.2 1 UNL1111111111 0.5805 25 C -4.5692 -1.0254 -1.0101 C.ar 1 UNL1111111111 -0.0936 26 C -5.9748 0.5168 -0.0499 C.ar 1 UNL1111111111 0.0003 27 C -7.1258 -0.1395 -0.5934 C.ar 1 UNL1111111111 0.3193 28 C -10.0471 1.9404 0.3442 C.3 1 UNL1111111111 -0.1217 29 N -2.1358 -0.8159 -1.6069 N.am 1 UNL1111111111 -0.4366 30 O 2.0077 -1.3131 -0.4782 O.2 1 UNL1111111111 -0.5248 31 N 1.1623 -2.8151 1.0099 N.am 1 UNL1111111111 -0.6450 32 C 2.3798 -3.6613 1.1018 C.3 1 UNL1111111111 0.3425 33 C 2.6614 -4.3013 -0.2700 C.3 1 UNL1111111111 -0.4963 34 C 3.5766 -2.8213 1.5533 C.3 1 UNL1111111111 -0.4879 35 N -0.3095 0.3223 0.3115 N.3 1 UNL1111111111 -0.4099 36 O 1.2435 2.7257 2.2586 O.3 1 UNL1111111111 -0.5805 37 C 5.8191 2.8717 -2.5553 C.ar 1 UNL1111111111 -0.1338 38 C 7.0816 3.3731 -2.2421 C.ar 1 UNL1111111111 -0.1772 39 O 5.1404 -0.3427 2.3013 O.2 1 UNL1111111111 -0.5497 40 N 5.9024 -0.0268 0.1950 N.am 1 UNL1111111111 -0.6147 41 C 8.3786 -0.2349 0.3055 C.3 1 UNL1111111111 0.1324 42 C 7.8571 -0.9990 -1.9833 C.3 1 UNL1111111111 -0.2846 43 C 5.7805 -2.3921 -1.4663 C.3 1 UNL1111111111 -0.4534 44 N -6.9305 -1.2766 -1.3240 N.ar 1 UNL1111111111 -0.4262 45 C -5.6839 -1.7251 -1.5200 C.ar 1 UNL1111111111 0.0991 46 CL -6.0980 1.8568 0.9880 Cl 1 UNL1111111111 0.0001 47 C -9.5004 -0.7464 -0.5724 C.3 1 UNL1111111111 -0.0890 48 N -11.1470 0.9880 0.0516 N.3 1 UNL1111111111 -0.3971 49 C -8.8649 1.6070 -0.5962 C.3 1 UNL1111111111 -0.0939 50 N -8.4227 0.2296 -0.2871 N.pl3 1 UNL1111111111 -0.3858 51 C -12.3503 1.3225 0.8414 C.3 1 UNL1111111111 -0.2844 52 H -0.8147 -2.4929 -1.6151 H 1 UNL1111111111 0.1695 53 H -0.0830 -0.9290 -2.1110 H 1 UNL1111111111 0.1766 54 H -1.0577 -1.6563 0.7625 H 1 UNL1111111111 0.1378 55 H 7.5348 1.4336 0.9393 H 1 UNL1111111111 0.3270 56 H 2.9652 -5.4149 2.2590 H 1 UNL1111111111 0.1576 57 H 1.8788 -4.3358 3.1303 H 1 UNL1111111111 0.1553 58 H 1.2503 -5.3968 1.8523 H 1 UNL1111111111 0.1495 59 H -2.4159 0.6398 0.7671 H 1 UNL1111111111 0.1437 60 H -1.4993 2.0540 0.1600 H 1 UNL1111111111 0.1581 61 H -3.0676 1.1090 -1.6066 H 1 UNL1111111111 0.1559 62 H -1.3616 1.0643 -2.1302 H 1 UNL1111111111 0.1605 63 H 0.3853 -0.2496 2.2803 H 1 UNL1111111111 0.1354 64 H -0.6051 1.2141 2.2648 H 1 UNL1111111111 0.1477 65 H 1.4400 1.9529 0.4538 H 1 UNL1111111111 0.1702 66 H 2.5414 -0.2678 1.9533 H 1 UNL1111111111 0.1704 67 H 3.0361 1.1299 2.9013 H 1 UNL1111111111 0.1622 68 H 3.4341 0.8097 -0.1487 H 1 UNL1111111111 0.1813 69 H 3.3567 3.2174 0.7959 H 1 UNL1111111111 0.1854 70 H 4.6777 2.8155 1.8823 H 1 UNL1111111111 0.1623 71 H 3.9002 2.2531 -1.7988 H 1 UNL1111111111 0.1641 72 H 8.3871 4.0553 -0.6677 H 1 UNL1111111111 0.1540 73 H 6.7382 3.6418 1.1294 H 1 UNL1111111111 0.1598 74 H 6.8736 -1.5774 1.2530 H 1 UNL1111111111 0.1709 75 H 9.7676 -0.0829 -1.3857 H 1 UNL1111111111 0.1446 76 H 8.4327 1.0563 -1.4539 H 1 UNL1111111111 0.1549 77 H -11.5415 -1.0906 0.1051 H 1 UNL1111111111 0.1448 78 H -10.4255 -0.5538 1.4022 H 1 UNL1111111111 0.1310 79 H 7.7573 -2.7492 -0.6834 H 1 UNL1111111111 0.1381 80 H -10.4043 2.9709 0.1337 H 1 UNL1111111111 0.1444 81 H -9.7098 1.9110 1.4026 H 1 UNL1111111111 0.1351 82 H 0.3396 -3.1710 1.4730 H 1 UNL1111111111 0.3096 83 H 1.8137 -4.8960 -0.6226 H 1 UNL1111111111 0.1499 84 H 2.8602 -3.5283 -1.0270 H 1 UNL1111111111 0.1741 85 H 3.5367 -4.9547 -0.2274 H 1 UNL1111111111 0.1467 86 H 3.3849 -2.2894 2.4934 H 1 UNL1111111111 0.1664 87 H 4.4675 -3.4361 1.7092 H 1 UNL1111111111 0.1497 88 H 3.8317 -2.0564 0.8037 H 1 UNL1111111111 0.1808 89 H 1.3607 2.5643 3.2114 H 1 UNL1111111111 0.3132 90 H 5.5577 2.6712 -3.5927 H 1 UNL1111111111 0.1476 91 H 7.8079 3.5541 -3.0305 H 1 UNL1111111111 0.1498 92 H 5.7908 0.4117 -0.7094 H 1 UNL1111111111 0.3201 93 H 9.1640 -0.8383 0.8068 H 1 UNL1111111111 0.1400 94 H 8.4881 -1.6159 -2.6407 H 1 UNL1111111111 0.1361 95 H 7.1444 -0.4838 -2.6480 H 1 UNL1111111111 0.1382 96 H 5.9165 -3.0306 -2.3459 H 1 UNL1111111111 0.1430 97 H 5.2590 -2.9846 -0.7021 H 1 UNL1111111111 0.1558 98 H 5.0953 -1.5848 -1.7536 H 1 UNL1111111111 0.1557 99 H -5.5726 -2.6573 -2.0950 H 1 UNL1111111111 0.2084 100 H -9.7992 -0.7225 -1.6441 H 1 UNL1111111111 0.1531 101 H -9.1462 -1.7792 -0.3543 H 1 UNL1111111111 0.1649 102 H -8.0523 2.3457 -0.4688 H 1 UNL1111111111 0.1511 103 H -9.2017 1.6759 -1.6591 H 1 UNL1111111111 0.1527 104 H -12.6914 2.3341 0.5644 H 1 UNL1111111111 0.1476 105 H -13.1621 0.6260 0.5722 H 1 UNL1111111111 0.1486 106 H -12.2082 1.2880 1.9317 H 1 UNL1111111111 0.1227 @BOND 1 1 2 1 2 1 29 1 3 1 52 1 4 1 53 1 5 2 3 1 6 2 35 1 7 2 54 1 8 3 30 2 9 3 31 am 10 4 41 1 11 4 55 1 12 5 24 2 13 6 25 ar 14 6 26 ar 15 7 32 1 16 7 56 1 17 7 57 1 18 7 58 1 19 8 9 1 20 8 35 1 21 8 59 1 22 8 60 1 23 9 29 1 24 9 61 1 25 9 62 1 26 10 11 1 27 10 35 1 28 10 63 1 29 10 64 1 30 11 12 1 31 11 36 1 32 11 65 1 33 12 13 1 34 12 66 1 35 12 67 1 36 13 14 1 37 13 19 1 38 13 68 1 39 14 15 1 40 14 69 1 41 14 70 1 42 15 16 ar 43 15 18 ar 44 16 37 ar 45 16 71 1 46 17 18 ar 47 17 38 ar 48 17 72 1 49 18 73 1 50 19 39 2 51 19 40 am 52 20 23 1 53 20 40 1 54 20 41 1 55 20 74 1 56 21 41 1 57 21 42 1 58 21 75 1 59 21 76 1 60 22 47 1 61 22 48 1 62 22 77 1 63 22 78 1 64 23 42 1 65 23 43 1 66 23 79 1 67 24 25 1 68 24 29 am 69 25 45 ar 70 26 27 ar 71 26 46 1 72 27 44 ar 73 27 50 1 74 28 48 1 75 28 49 1 76 28 80 1 77 28 81 1 78 31 32 1 79 31 82 1 80 32 33 1 81 32 34 1 82 33 83 1 83 33 84 1 84 33 85 1 85 34 86 1 86 34 87 1 87 34 88 1 88 36 89 1 89 37 38 ar 90 37 90 1 91 38 91 1 92 40 92 1 93 41 93 1 94 42 94 1 95 42 95 1 96 43 96 1 97 43 97 1 98 43 98 1 99 44 45 ar 100 45 99 1 101 47 50 1 102 47 100 1 103 47 101 1 104 48 51 1 105 49 50 1 106 49 102 1 107 49 103 1 108 51 104 1 109 51 105 1 110 51 106 1