@MOLECULE 5-{(3r)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1h-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-7-yl}-2-furaldehyde 76 81 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5699 0.3078 2.3547 C.3 1 UNL1111111111 -0.2083 2 O 4.2622 0.2522 2.9123 O.3 1 UNL1111111111 -0.3171 3 C 3.3430 -0.5130 2.2826 C.ar 1 UNL1111111111 0.3020 4 C 2.0734 -0.4547 2.8880 C.ar 1 UNL1111111111 -0.2848 5 C 1.0291 -1.1608 2.3146 C.ar 1 UNL1111111111 -0.0054 6 C 3.5779 -1.3029 1.1545 C.ar 1 UNL1111111111 -0.3266 7 C 2.5101 -1.9981 0.5942 C.ar 1 UNL1111111111 0.0066 8 C 1.2328 -1.8989 1.1437 C.ar 1 UNL1111111111 -0.4790 9 S -0.1197 -2.6759 0.3542 S.O2 1 UNL1111111111 2.4039 10 O 0.3937 -3.7818 -0.4185 O.2 1 UNL1111111111 -0.9019 11 O -1.2000 -2.8328 1.3054 O.2 1 UNL1111111111 -0.9120 12 N -0.7050 -1.5039 -0.7920 N.3 1 UNL1111111111 -0.8305 13 C 0.2032 -0.8613 -1.7291 C.3 1 UNL1111111111 -0.0235 14 C 0.8913 0.3593 -1.1520 C.ar 1 UNL1111111111 -0.1448 15 C 2.2598 0.4734 -1.3891 C.ar 1 UNL1111111111 -0.0974 16 C 3.0095 1.5125 -0.8339 C.ar 1 UNL1111111111 -0.1173 17 C 4.4385 1.5577 -0.9982 C.ar 1 UNL1111111111 0.1835 18 O 5.0077 0.3711 -1.4237 O.2 1 UNL1111111111 -0.1901 19 C 5.4155 2.5066 -0.7845 C.ar 1 UNL1111111111 -0.2906 20 C 6.6673 1.8810 -1.0915 C.ar 1 UNL1111111111 -0.1031 21 C 6.3796 0.5939 -1.4719 C.ar 1 UNL1111111111 -0.0899 22 C 7.1682 -0.5487 -1.9115 C.2 1 UNL1111111111 0.3379 23 O 8.3758 -0.5013 -1.9499 O.2 1 UNL1111111111 -0.4103 24 C 2.3654 2.4900 -0.0650 C.ar 1 UNL1111111111 -0.0859 25 C 1.0027 2.4053 0.1550 C.ar 1 UNL1111111111 -0.2309 26 C 0.2435 1.3373 -0.3730 C.ar 1 UNL1111111111 0.2313 27 N -1.1518 1.4021 -0.1125 N.pl3 1 UNL1111111111 -0.4369 28 C -1.4603 1.3343 1.3455 C.3 1 UNL1111111111 -0.0747 29 C -2.9071 1.2168 1.6377 C.ar 1 UNL1111111111 -0.0631 30 C -3.5880 0.1931 2.3136 C.ar 1 UNL1111111111 -0.0725 31 N -4.9252 0.5189 2.4149 N.ar 1 UNL1111111111 -0.3748 32 C -5.0924 1.7115 1.8114 C.ar 1 UNL1111111111 0.0643 33 N -3.8725 2.1752 1.3300 N.ar 1 UNL1111111111 -0.2314 34 C -3.6548 3.4065 0.5984 C.3 1 UNL1111111111 -0.2579 35 C -2.0271 0.5964 -0.9691 C.3 1 UNL1111111111 -0.1484 36 C -2.0411 -0.9285 -0.6778 C.3 1 UNL1111111111 0.1041 37 C -3.0043 -1.6257 -1.6801 C.3 1 UNL1111111111 -0.3139 38 C -4.3617 -1.0082 -1.5872 C.ar 1 UNL1111111111 -0.0738 39 C -5.1653 -1.2642 -0.4675 C.ar 1 UNL1111111111 -0.0971 40 C -6.3950 -0.6390 -0.3245 C.ar 1 UNL1111111111 -0.2181 41 C -6.8107 0.2428 -1.3283 C.ar 1 UNL1111111111 0.2697 42 O -8.0111 0.8467 -1.1103 O.3 1 UNL1111111111 -0.4784 43 C -6.0434 0.4979 -2.4631 C.ar 1 UNL1111111111 -0.3048 44 C -4.8108 -0.1422 -2.5830 C.ar 1 UNL1111111111 -0.1174 45 H 6.0798 1.0073 3.0324 H 1 UNL1111111111 0.1610 46 H 6.0491 -0.6756 2.3843 H 1 UNL1111111111 0.1398 47 H 5.5450 0.7132 1.3364 H 1 UNL1111111111 0.1441 48 H 1.9350 0.1392 3.7874 H 1 UNL1111111111 0.1761 49 H 0.0439 -1.1441 2.7991 H 1 UNL1111111111 0.1715 50 H 4.5641 -1.3712 0.7089 H 1 UNL1111111111 0.1689 51 H 2.6950 -2.6271 -0.2862 H 1 UNL1111111111 0.1692 52 H 0.9583 -1.6102 -2.0800 H 1 UNL1111111111 0.1507 53 H -0.3471 -0.5718 -2.6598 H 1 UNL1111111111 0.1491 54 H 2.7662 -0.2765 -2.0026 H 1 UNL1111111111 0.1638 55 H 5.2868 3.5189 -0.4647 H 1 UNL1111111111 0.1788 56 H 7.6349 2.3441 -1.0341 H 1 UNL1111111111 0.1793 57 H 6.6232 -1.4573 -2.2062 H 1 UNL1111111111 0.1291 58 H 2.9396 3.3112 0.3651 H 1 UNL1111111111 0.1595 59 H 0.5039 3.1815 0.7344 H 1 UNL1111111111 0.1678 60 H -0.9197 0.4819 1.8293 H 1 UNL1111111111 0.1533 61 H -1.0553 2.2693 1.8101 H 1 UNL1111111111 0.1558 62 H -3.2057 -0.7294 2.7153 H 1 UNL1111111111 0.1958 63 H -6.0243 2.2374 1.7054 H 1 UNL1111111111 0.1910 64 H -3.5489 4.2610 1.2934 H 1 UNL1111111111 0.1579 65 H -2.7305 3.3493 -0.0151 H 1 UNL1111111111 0.1864 66 H -4.4970 3.6121 -0.0875 H 1 UNL1111111111 0.1595 67 H -3.0663 0.9903 -0.8531 H 1 UNL1111111111 0.1659 68 H -1.7603 0.7999 -2.0292 H 1 UNL1111111111 0.1506 69 H -2.4413 -1.0947 0.3636 H 1 UNL1111111111 0.1715 70 H -2.5928 -1.5751 -2.7047 H 1 UNL1111111111 0.1503 71 H -3.0480 -2.7111 -1.4448 H 1 UNL1111111111 0.1746 72 H -4.8131 -1.9483 0.3090 H 1 UNL1111111111 0.1725 73 H -7.0196 -0.8063 0.5525 H 1 UNL1111111111 0.1884 74 H -8.2929 1.4005 -1.8746 H 1 UNL1111111111 0.3226 75 H -6.3914 1.1731 -3.2351 H 1 UNL1111111111 0.1558 76 H -4.1957 0.0439 -3.4616 H 1 UNL1111111111 0.1485 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 3 1 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 4 48 1 10 5 8 ar 11 5 49 1 12 6 7 ar 13 6 50 1 14 7 8 ar 15 7 51 1 16 8 9 1 17 9 11 2 18 9 10 2 19 12 9 1 20 13 12 1 21 13 52 1 22 13 53 1 23 14 13 1 24 15 14 ar 25 15 54 1 26 16 15 ar 27 17 19 ar 28 17 16 1 29 18 17 ar 30 19 55 1 31 20 19 ar 32 20 56 1 33 21 20 ar 34 21 18 ar 35 22 21 1 36 22 57 1 37 23 22 2 38 24 16 ar 39 24 25 ar 40 24 58 1 41 25 26 ar 42 25 59 1 43 26 14 ar 44 26 27 1 45 27 35 1 46 28 27 1 47 28 60 1 48 28 61 1 49 29 28 1 50 30 29 ar 51 30 62 1 52 31 32 ar 53 31 30 ar 54 32 33 ar 55 32 63 1 56 33 29 ar 57 33 34 1 58 34 64 1 59 34 65 1 60 34 66 1 61 35 36 1 62 35 67 1 63 35 68 1 64 36 12 1 65 36 69 1 66 37 36 1 67 37 38 1 68 37 70 1 69 37 71 1 70 38 44 ar 71 38 39 ar 72 39 40 ar 73 39 72 1 74 40 41 ar 75 40 73 1 76 41 42 1 77 42 74 1 78 43 41 ar 79 43 75 1 80 44 43 ar 81 44 76 1