@MOLECULE (1r,2s,2'r,6's,24a's)-17'-fluoro-6'-({[(3s)-1-methyl-2-oxo-3-piperidinyl]carbonyl}amino)-19',19'-dioxido-5',21',24'-trioxo-2-vinyl-1',2',3',5',6',7',8',9',10',11',12',13',14',20',21',23',24',24a'-octadecahydrospiro[cyclopropane-1,22'-pyrrolo[2,1-g][1,2,5,8,18]benzothiatetraazacycloicosin]-2'-yl 4-fluoro-1,3-dihydro-2h-isoindole-2-carboxylate 112 118 0 0 0 SMALL GASTEIGER @ATOM 1 F -8.6863 -2.2464 2.7919 F 1 UNL111111111 -0.1588 2 C -9.0611 -1.7776 1.6138 C.ar 1 UNL111111111 0.1972 3 C -8.2751 -2.0228 0.5033 C.ar 1 UNL111111111 -0.1303 4 C -8.6904 -1.5195 -0.7434 C.ar 1 UNL111111111 0.0043 5 C -9.8558 -0.7879 -0.8731 C.ar 1 UNL111111111 -0.1880 6 C -10.6334 -0.5549 0.2696 C.ar 1 UNL111111111 -0.0945 7 C -10.2491 -1.0432 1.5140 C.ar 1 UNL111111111 -0.2181 8 C -7.7014 -1.9071 -1.8039 C.3 1 UNL111111111 -0.0815 9 N -6.6134 -2.6133 -1.0634 N.am 1 UNL111111111 -0.4630 10 C -6.9834 -2.7711 0.3729 C.3 1 UNL111111111 -0.0550 11 C -5.3178 -2.2891 -1.4186 C.2 1 UNL111111111 0.7021 12 O -4.9698 -1.8337 -2.4864 O.2 1 UNL111111111 -0.5521 13 O -4.4331 -2.6438 -0.4354 O.3 1 UNL111111111 -0.4447 14 C -3.0565 -2.5327 -0.8121 C.3 1 UNL111111111 0.1461 15 C -2.6673 -1.0431 -0.9527 C.3 1 UNL111111111 -0.1061 16 N -1.5103 -0.8481 -0.0713 N.am 1 UNL111111111 -0.5562 17 C -1.2327 -2.0345 0.7541 C.3 1 UNL111111111 0.0234 18 C -2.2863 -3.0932 0.3917 C.3 1 UNL111111111 -0.3223 19 C 0.1822 -2.5684 0.4646 C.2 1 UNL111111111 0.5621 20 N 0.7560 -2.2237 -0.7409 N.am 1 UNL111111111 -0.5650 21 C 2.1075 -2.5831 -1.0574 C.3 1 UNL111111111 0.0604 22 C 2.4933 -4.0601 -1.2102 C.3 1 UNL111111111 -0.1337 23 C 2.3923 -3.1719 -2.4280 C.3 1 UNL111111111 -0.3317 24 C 3.8097 -4.5181 -0.7216 C.2 1 UNL111111111 -0.1480 25 C 4.0117 -4.8490 0.5538 C.2 1 UNL111111111 -0.2842 26 C 3.1429 -1.6319 -0.4778 C.2 1 UNL111111111 0.6132 27 N 3.2048 -1.5381 0.8910 N.am 1 UNL111111111 -0.8608 28 S 4.3862 -0.5308 1.7443 S.O2 1 UNL111111111 2.4262 29 C 5.8840 -1.0621 1.0651 C.ar 1 UNL111111111 -0.5799 30 C 6.4454 -0.5040 -0.1138 C.ar 1 UNL111111111 0.3574 31 C 7.5590 -1.1715 -0.7223 C.ar 1 UNL111111111 -0.2989 32 C 8.1336 -2.2685 -0.1303 C.ar 1 UNL111111111 -0.0712 33 C 7.6058 -2.7354 1.0871 C.ar 1 UNL111111111 0.0322 34 C 6.5034 -2.1589 1.6831 C.ar 1 UNL111111111 -0.0422 35 F 8.1901 -3.7783 1.6651 F 1 UNL111111111 -0.1785 36 N 6.0091 0.6906 -0.6059 N.pl3 1 UNL111111111 -0.4719 37 C 6.3488 1.1329 -1.9677 C.3 1 UNL111111111 -0.0794 38 C 5.5784 2.4247 -2.2932 C.3 1 UNL111111111 -0.2970 39 C 4.0717 2.1786 -2.4774 C.3 1 UNL111111111 -0.2781 40 C 3.2402 2.9077 -1.4141 C.3 1 UNL111111111 -0.2720 41 C 1.7440 2.8808 -1.7499 C.3 1 UNL111111111 -0.2713 42 C 1.1182 1.5150 -1.4390 C.3 1 UNL111111111 -0.2761 43 C -0.3782 1.4983 -1.7785 C.3 1 UNL111111111 -0.3024 44 C -1.3078 1.5918 -0.5463 C.3 1 UNL111111111 0.0178 45 C -1.0446 0.3923 0.3690 C.2 1 UNL111111111 0.5465 46 O -0.3651 0.4380 1.3679 O.2 1 UNL111111111 -0.4778 47 N -1.0743 2.7956 0.2449 N.am 1 UNL111111111 -0.5642 48 C -1.9185 3.8676 0.1029 C.2 1 UNL111111111 0.5866 49 O -2.9203 3.7989 -0.5862 O.2 1 UNL111111111 -0.5625 50 C -1.6016 5.1174 0.9243 C.3 1 UNL111111111 -0.2770 51 C -2.6175 6.2043 0.5615 C.3 1 UNL111111111 -0.2546 52 C -2.1436 7.5595 1.0781 C.3 1 UNL111111111 -0.2987 53 C -0.8220 7.9244 0.3865 C.3 1 UNL111111111 -0.0625 54 N 0.1705 6.8627 0.5799 N.am 1 UNL111111111 -0.4598 55 C -0.1537 5.5425 0.7328 C.2 1 UNL111111111 0.5796 56 O 0.7361 4.7056 0.7925 O.2 1 UNL111111111 -0.5793 57 C 1.5657 7.2322 0.3287 C.3 1 UNL111111111 -0.2295 58 O 4.1159 0.8370 1.3579 O.2 1 UNL111111111 -0.9118 59 O 4.2510 -0.9706 3.1100 O.2 1 UNL111111111 -0.8797 60 O 3.8948 -1.0117 -1.2041 O.2 1 UNL111111111 -0.5640 61 O 0.7521 -3.2845 1.2627 O.2 1 UNL111111111 -0.5455 62 H -10.8607 -0.8575 2.3961 H 1 UNL111111111 0.1769 63 H -6.1956 -2.3909 1.0605 H 1 UNL111111111 0.1701 64 H -7.1048 -3.8619 0.5765 H 1 UNL111111111 0.1733 65 H -10.1694 -0.3983 -1.8385 H 1 UNL111111111 0.1656 66 H -8.1347 -2.6264 -2.5383 H 1 UNL111111111 0.1727 67 H -7.3172 -1.0374 -2.3832 H 1 UNL111111111 0.1752 68 H -11.5560 0.0199 0.1791 H 1 UNL111111111 0.1582 69 H -2.9012 -3.1074 -1.7469 H 1 UNL111111111 0.1480 70 H -2.3979 -0.7925 -2.0021 H 1 UNL111111111 0.1609 71 H -3.5201 -0.3866 -0.6673 H 1 UNL111111111 0.1609 72 H -2.9768 -3.2741 1.2419 H 1 UNL111111111 0.1832 73 H -1.8369 -4.0771 0.1721 H 1 UNL111111111 0.1701 74 H -1.2622 -1.7736 1.8512 H 1 UNL111111111 0.1951 75 H 0.3008 -1.5619 -1.3589 H 1 UNL111111111 0.3332 76 H 1.6950 -4.7991 -1.0384 H 1 UNL111111111 0.1767 77 H 1.5818 -3.3128 -3.1368 H 1 UNL111111111 0.1639 78 H 3.2972 -2.8545 -2.9489 H 1 UNL111111111 0.1833 79 H 4.5985 -4.5690 -1.4711 H 1 UNL111111111 0.1511 80 H 4.9623 -5.1868 0.9384 H 1 UNL111111111 0.1493 81 H 3.2401 -4.7963 1.3128 H 1 UNL111111111 0.1638 82 H 2.5372 -2.0898 1.4475 H 1 UNL111111111 0.3603 83 H 6.1169 -2.5641 2.6293 H 1 UNL111111111 0.1874 84 H 7.9526 -0.7995 -1.6622 H 1 UNL111111111 0.1588 85 H 5.1407 1.1045 -0.2310 H 1 UNL111111111 0.3600 86 H 8.9837 -2.7730 -0.5899 H 1 UNL111111111 0.1568 87 H 7.4447 1.3210 -2.0271 H 1 UNL111111111 0.1313 88 H 6.1005 0.3405 -2.7115 H 1 UNL111111111 0.1438 89 H 5.7560 3.1745 -1.4961 H 1 UNL111111111 0.1566 90 H 6.0024 2.8716 -3.2105 H 1 UNL111111111 0.1357 91 H 3.7599 2.5035 -3.4857 H 1 UNL111111111 0.1266 92 H 3.8441 1.0923 -2.4375 H 1 UNL111111111 0.1644 93 H 3.4063 2.4545 -0.4110 H 1 UNL111111111 0.1762 94 H 3.5737 3.9570 -1.3205 H 1 UNL111111111 0.1264 95 H 1.2302 3.6649 -1.1562 H 1 UNL111111111 0.1553 96 H 1.5842 3.1470 -2.8091 H 1 UNL111111111 0.1246 97 H 1.6501 0.7271 -2.0048 H 1 UNL111111111 0.1387 98 H 1.2947 1.2677 -0.3703 H 1 UNL111111111 0.1704 99 H -0.6227 2.3409 -2.4588 H 1 UNL111111111 0.1640 100 H -0.6261 0.5855 -2.3506 H 1 UNL111111111 0.1364 101 H -2.3816 1.5908 -0.8978 H 1 UNL111111111 0.1863 102 H -0.1569 2.8849 0.6968 H 1 UNL111111111 0.3663 103 H -1.7130 4.8509 2.0131 H 1 UNL111111111 0.1982 104 H -2.7714 6.2377 -0.5387 H 1 UNL111111111 0.1671 105 H -3.6138 5.9424 0.9705 H 1 UNL111111111 0.1605 106 H -2.9013 8.3405 0.8817 H 1 UNL111111111 0.1488 107 H -2.0114 7.5350 2.1772 H 1 UNL111111111 0.1547 108 H -0.9883 8.0901 -0.7038 H 1 UNL111111111 0.1357 109 H -0.4204 8.8762 0.8024 H 1 UNL111111111 0.1381 110 H 1.8760 8.0410 1.0110 H 1 UNL111111111 0.1394 111 H 2.2380 6.3659 0.5103 H 1 UNL111111111 0.1890 112 H 1.7108 7.5608 -0.7136 H 1 UNL111111111 0.1354 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 5 65 1 10 6 7 ar 11 6 68 1 12 7 62 1 13 8 9 1 14 8 66 1 15 8 67 1 16 9 10 1 17 9 11 am 18 10 63 1 19 10 64 1 20 11 12 2 21 11 13 1 22 13 14 1 23 14 15 1 24 14 18 1 25 14 69 1 26 15 16 1 27 15 70 1 28 15 71 1 29 16 17 1 30 16 45 am 31 17 18 1 32 17 19 1 33 17 74 1 34 18 72 1 35 18 73 1 36 19 20 am 37 19 61 2 38 20 21 1 39 20 75 1 40 21 22 1 41 21 23 1 42 21 26 1 43 22 23 1 44 22 24 1 45 22 76 1 46 23 77 1 47 23 78 1 48 24 25 2 49 24 79 1 50 25 80 1 51 25 81 1 52 26 27 am 53 26 60 2 54 27 28 1 55 27 82 1 56 28 29 1 57 28 58 2 58 28 59 2 59 29 30 ar 60 29 34 ar 61 30 31 ar 62 30 36 1 63 31 32 ar 64 31 84 1 65 32 33 ar 66 32 86 1 67 33 34 ar 68 33 35 1 69 34 83 1 70 36 37 1 71 36 85 1 72 37 38 1 73 37 87 1 74 37 88 1 75 38 39 1 76 38 89 1 77 38 90 1 78 39 40 1 79 39 91 1 80 39 92 1 81 40 41 1 82 40 93 1 83 40 94 1 84 41 42 1 85 41 95 1 86 41 96 1 87 42 43 1 88 42 97 1 89 42 98 1 90 43 44 1 91 43 99 1 92 43 100 1 93 44 45 1 94 44 47 1 95 44 101 1 96 45 46 2 97 47 48 am 98 47 102 1 99 48 49 2 100 48 50 1 101 50 51 1 102 50 55 1 103 50 103 1 104 51 52 1 105 51 104 1 106 51 105 1 107 52 53 1 108 52 106 1 109 52 107 1 110 53 54 1 111 53 108 1 112 53 109 1 113 54 55 am 114 54 57 1 115 55 56 2 116 57 110 1 117 57 111 1 118 57 112 1