@MOLECULE 2,2',2'',2'''-(6-{4-[(bromoacetyl)amino]benzyl}-1,4,8,11-tetraazacyclotetradecane-1,4,8,11-tetrayl)tetraacetic acid 82 83 0 0 0 SMALL GASTEIGER @ATOM 1 BR 8.8786 0.4502 -1.5017 Br 1 UNL11 -0.0503 2 O -0.2381 1.1718 3.9279 O.3 1 UNL11 -0.5764 3 O -0.4326 -4.7202 2.3321 O.3 1 UNL11 -0.5788 4 O -2.2977 1.8641 3.4412 O.2 1 UNL11 -0.5154 5 O -0.2287 -5.3453 0.2021 O.2 1 UNL11 -0.4877 6 O -5.4190 5.7205 -1.3166 O.3 1 UNL11 -0.5706 7 O -7.0365 -1.3659 -3.1476 O.3 1 UNL11 -0.5726 8 O -3.5476 5.5101 -0.1266 O.2 1 UNL11 -0.5078 9 O -5.0317 -2.1249 -3.7654 O.2 1 UNL11 -0.4899 10 O 6.6888 0.9993 1.4923 O.2 1 UNL11 -0.4805 11 N -1.2444 1.0922 0.7797 N.3 1 UNL11 -0.4521 12 N -1.8820 -2.6623 0.4749 N.3 1 UNL11 -0.4184 13 N -4.3228 2.6599 -0.4907 N.3 1 UNL11 -0.4204 14 N -5.2931 -1.4781 -0.6640 N.3 1 UNL11 -0.4258 15 N 5.7844 0.6672 -0.5840 N.am 1 UNL11 -0.5626 16 C -0.1316 -1.0537 1.2271 C.3 1 UNL11 -0.0943 17 C -0.3692 0.0610 0.1821 C.3 1 UNL11 -0.1183 18 C -1.4479 -1.7894 1.5902 C.3 1 UNL11 -0.1309 19 C 0.9317 -2.0393 0.7135 C.3 1 UNL11 -0.3048 20 C -2.0087 1.8634 -0.2228 C.3 1 UNL11 -0.1046 21 C -2.9624 -2.0981 -0.3446 C.3 1 UNL11 -0.1095 22 C -3.2418 2.4648 0.5005 C.3 1 UNL11 -0.1338 23 C -4.3489 -1.9903 0.3501 C.3 1 UNL11 -0.1581 24 C -5.0387 1.4152 -0.8263 C.3 1 UNL11 -0.0978 25 C -6.3634 -0.6190 -0.1039 C.3 1 UNL11 -0.1133 26 C -5.7872 0.7373 0.3382 C.3 1 UNL11 -0.3213 27 C -0.5269 1.9603 1.7303 C.3 1 UNL11 -0.1755 28 C -2.1840 -4.0383 0.9139 C.3 1 UNL11 -0.1770 29 C 2.2179 -1.3455 0.4003 C.ar 1 UNL11 -0.0228 30 C -5.2479 3.7329 -0.0759 C.3 1 UNL11 -0.1798 31 C -5.8533 -2.5620 -1.4963 C.3 1 UNL11 -0.1827 32 C 2.6724 -1.2774 -0.9191 C.ar 1 UNL11 -0.1286 33 C 2.9687 -0.7500 1.4155 C.ar 1 UNL11 -0.1338 34 C -1.1682 1.6836 3.0763 C.2 1 UNL11 0.6520 35 C -0.8567 -4.7603 1.0392 C.2 1 UNL11 0.6437 36 C 3.8544 -0.6157 -1.2243 C.ar 1 UNL11 -0.2408 37 C 4.1523 -0.0781 1.1270 C.ar 1 UNL11 -0.2013 38 C -4.5957 5.0399 -0.4760 C.2 1 UNL11 0.6501 39 C -5.8672 -2.0171 -2.9123 C.2 1 UNL11 0.6468 40 C 4.5999 -0.0105 -0.1970 C.ar 1 UNL11 0.1944 41 C 6.7717 1.0973 0.2907 C.2 1 UNL11 0.5804 42 C 7.9713 1.7421 -0.3688 C.3 1 UNL11 -0.3604 43 H 0.2440 -0.5817 2.1714 H 1 UNL11 0.1486 44 H -0.8601 -0.3759 -0.7151 H 1 UNL11 0.1526 45 H 0.6018 0.4740 -0.1678 H 1 UNL11 0.1326 46 H -2.2163 -1.0271 1.8501 H 1 UNL11 0.1475 47 H -1.2721 -2.3854 2.5132 H 1 UNL11 0.1445 48 H 0.5353 -2.5811 -0.1748 H 1 UNL11 0.1782 49 H 1.0978 -2.8315 1.4728 H 1 UNL11 0.1545 50 H -2.3397 1.1808 -1.0366 H 1 UNL11 0.1516 51 H -1.4201 2.6652 -0.7139 H 1 UNL11 0.1322 52 H -3.0399 -2.7018 -1.2775 H 1 UNL11 0.1567 53 H -2.6505 -1.0789 -0.6763 H 1 UNL11 0.1666 54 H -3.5382 1.8090 1.3511 H 1 UNL11 0.1529 55 H -2.9637 3.4445 0.9497 H 1 UNL11 0.1586 56 H -4.6567 -2.9582 0.7894 H 1 UNL11 0.1189 57 H -4.2770 -1.2719 1.1963 H 1 UNL11 0.1521 58 H -4.2874 0.7021 -1.2464 H 1 UNL11 0.1688 59 H -5.7403 1.6333 -1.6608 H 1 UNL11 0.1434 60 H -6.8963 -1.0990 0.7436 H 1 UNL11 0.1156 61 H -7.1213 -0.4448 -0.9059 H 1 UNL11 0.1591 62 H -5.1044 0.6050 1.2000 H 1 UNL11 0.1518 63 H -6.6096 1.3807 0.6989 H 1 UNL11 0.1404 64 H 0.5697 1.7554 1.7696 H 1 UNL11 0.1759 65 H -0.6317 3.0466 1.5015 H 1 UNL11 0.1695 66 H -2.7481 -4.0980 1.8713 H 1 UNL11 0.1501 67 H -2.7879 -4.5653 0.1369 H 1 UNL11 0.1682 68 H -5.4644 3.7551 1.0166 H 1 UNL11 0.1550 69 H -6.2288 3.6224 -0.5980 H 1 UNL11 0.1771 70 H -6.8733 -2.8868 -1.1929 H 1 UNL11 0.1555 71 H -5.2062 -3.4699 -1.4770 H 1 UNL11 0.1705 72 H 2.0976 -1.7501 -1.7158 H 1 UNL11 0.1586 73 H 2.6257 -0.8077 2.4489 H 1 UNL11 0.1595 74 H 4.1989 -0.5763 -2.2541 H 1 UNL11 0.1539 75 H 4.7176 0.3846 1.9383 H 1 UNL11 0.1937 76 H -0.5832 0.9724 4.8297 H 1 UNL11 0.3525 77 H 0.4298 -5.1750 2.4868 H 1 UNL11 0.3550 78 H 5.9359 0.7476 -1.5857 H 1 UNL11 0.3165 79 H -5.0486 6.5795 -1.6316 H 1 UNL11 0.3535 80 H -7.0942 -0.9609 -4.0469 H 1 UNL11 0.3558 81 H 7.7022 2.6145 -0.9844 H 1 UNL11 0.1822 82 H 8.6937 2.0771 0.4015 H 1 UNL11 0.2009 @BOND 1 1 42 1 2 2 34 1 3 2 76 1 4 3 35 1 5 3 77 1 6 4 34 2 7 5 35 2 8 6 38 1 9 6 79 1 10 7 39 1 11 7 80 1 12 8 38 2 13 9 39 2 14 10 41 2 15 11 17 1 16 11 20 1 17 11 27 1 18 12 18 1 19 12 21 1 20 12 28 1 21 13 22 1 22 13 24 1 23 13 30 1 24 14 23 1 25 14 25 1 26 14 31 1 27 15 40 1 28 15 41 am 29 15 78 1 30 16 17 1 31 16 18 1 32 16 19 1 33 16 43 1 34 17 44 1 35 17 45 1 36 18 46 1 37 18 47 1 38 19 29 1 39 19 48 1 40 19 49 1 41 20 22 1 42 20 50 1 43 20 51 1 44 21 23 1 45 21 52 1 46 21 53 1 47 22 54 1 48 22 55 1 49 23 56 1 50 23 57 1 51 24 26 1 52 24 58 1 53 24 59 1 54 25 26 1 55 25 60 1 56 25 61 1 57 26 62 1 58 26 63 1 59 27 34 1 60 27 64 1 61 27 65 1 62 28 35 1 63 28 66 1 64 28 67 1 65 29 32 ar 66 29 33 ar 67 30 38 1 68 30 68 1 69 30 69 1 70 31 39 1 71 31 70 1 72 31 71 1 73 32 36 ar 74 32 72 1 75 33 37 ar 76 33 73 1 77 36 40 ar 78 36 74 1 79 37 40 ar 80 37 75 1 81 41 42 1 82 42 81 1 83 42 82 1