71515588 -OEChem-04252403542D 193196 0 1 0 0 0 0 0999 V2000 11.9526 0.0000 0.0000 Cu 1 0 0 0 0 0 0 0 0 0 0 0 8.4588 13.0455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.0763 3.9882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1016 14.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 20.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6984 14.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 16.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 18.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 12.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 15.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8231 6.8848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7695 13.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0692 8.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1302 10.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6941 8.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4623 10.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7621 5.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0083 6.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6405 15.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9903 4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6331 6.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9868 7.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7659 16.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 18.1046 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7325 14.4043 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1202 16.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3908 15.8970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1122 8.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7765 9.5302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4158 13.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4264 6.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7515 11.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1767 5.8135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0513 6.4273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1838 2.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3655 5.1449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 16.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4553 15.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 17.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 15.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 17.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 14.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 16.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 15.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7444 16.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 19.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 13.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 16.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4123 15.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0586 15.1527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7801 7.2973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4659 8.5797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9792 19.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 13.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4694 6.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 16.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4874 8.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0371 15.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1372 5.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1337 7.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1767 7.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4194 11.2250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7480 14.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7586 7.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8266 4.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1052 12.5074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4049 6.9654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1087 10.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2305 7.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3979 11.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3478 16.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7603 6.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2305 6.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7730 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7156 7.9159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4944 3.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1266 12.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0728 6.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7085 12.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3645 7.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3645 5.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3263 16.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6800 17.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0477 8.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7191 5.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4984 7.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 6.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6870 12.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0407 13.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6370 17.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9906 18.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4085 4.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6976 5.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9691 18.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9977 13.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3513 14.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3298 14.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3440 5.3512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0118 4.6069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6546 6.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7012 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4832 17.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 17.2591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 14.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0691 15.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 17.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 18.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 15.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 14.5192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 18.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 17.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 14.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 13.8517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 16.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 16.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 15.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 14.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2708 16.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 17.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 19.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 19.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 13.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 12.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 17.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 17.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4520 15.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5834 16.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9727 7.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0518 9.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9225 6.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0868 5.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4668 8.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 8.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0577 14.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6510 15.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6842 5.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5198 6.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3048 8.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6120 11.8143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3832 9.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2797 4.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4440 4.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6911 12.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2123 6.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4184 10.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0117 11.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0225 13.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2338 6.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9441 12.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3803 6.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9082 8.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0413 3.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8770 4.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3693 5.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6003 11.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 11.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 20.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 13.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 16.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3645 8.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3645 4.9982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7404 16.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0733 16.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5092 9.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6337 9.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5863 8.2462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2439 7.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9117 6.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 7.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 5.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1011 12.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4340 12.9982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5978 2.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5771 2.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2437 17.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5766 18.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8867 8.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8615 5.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0259 4.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1617 18.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8521 12.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6044 13.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9373 14.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1514 4.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1729 4.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2044 5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8837 3.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1118 3.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5085 3.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2905 3.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2472 15.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4044 4.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0472 6.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 77 1 0 0 0 0 2181 1 0 0 0 0 3 92 1 0 0 0 0 3187 1 0 0 0 0 4 49 2 0 0 0 0 5 53 1 0 0 0 0 5157 1 0 0 0 0 6 54 1 0 0 0 0 6158 1 0 0 0 0 7 56 1 0 0 0 0 7159 1 0 0 0 0 8 53 2 0 0 0 0 9 54 2 0 0 0 0 10 56 2 0 0 0 0 11 60 2 0 0 0 0 12 63 2 0 0 0 0 13 64 2 0 0 0 0 14 68 2 0 0 0 0 75 15 1 1 0 0 0 15177 1 0 0 0 0 16 74 2 0 0 0 0 17 78 2 0 0 0 0 18 93 2 0 0 0 0 19 97 1 0 0 0 0 19191 1 0 0 0 0 99 20 1 6 0 0 0 20192 1 0 0 0 0 21100 1 0 0 0 0 21193 1 0 0 0 0 22100 2 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 45 1 0 0 0 0 24 39 1 0 0 0 0 24 41 1 0 0 0 0 24 46 1 0 0 0 0 25 40 1 0 0 0 0 25 42 1 0 0 0 0 25 47 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 50 27 1 6 0 0 0 27127 1 0 0 0 0 51 28 1 6 0 0 0 28 60 1 0 0 0 0 28138 1 0 0 0 0 52 29 1 1 0 0 0 29 68 1 0 0 0 0 29140 1 0 0 0 0 30 63 1 0 0 0 0 66 30 1 6 0 0 0 30147 1 0 0 0 0 31 64 1 0 0 0 0 67 31 1 1 0 0 0 31148 1 0 0 0 0 62 32 1 1 0 0 0 32 74 1 0 0 0 0 32149 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33154 1 0 0 0 0 34 78 1 0 0 0 0 85 34 1 6 0 0 0 34167 1 0 0 0 0 35 76 1 0 0 0 0 35173 1 0 0 0 0 35174 1 0 0 0 0 36 93 1 0 0 0 0 98 36 1 6 0 0 0 36185 1 0 0 0 0 37 39 1 0 0 0 0 37102 1 0 0 0 0 37103 1 0 0 0 0 38 40 1 0 0 0 0 38104 1 0 0 0 0 38105 1 0 0 0 0 39106 1 0 0 0 0 39107 1 0 0 0 0 40108 1 0 0 0 0 40109 1 0 0 0 0 41 43 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 42 44 1 0 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 43114 1 0 0 0 0 43115 1 0 0 0 0 44116 1 0 0 0 0 44117 1 0 0 0 0 45 49 1 0 0 0 0 45118 1 0 0 0 0 45119 1 0 0 0 0 46 53 1 0 0 0 0 46120 1 0 0 0 0 46121 1 0 0 0 0 47 54 1 0 0 0 0 47122 1 0 0 0 0 47123 1 0 0 0 0 48 56 1 0 0 0 0 48124 1 0 0 0 0 48125 1 0 0 0 0 50 58 1 0 0 0 0 50 63 1 0 0 0 0 50126 1 0 0 0 0 51 55 1 0 0 0 0 51 64 1 0 0 0 0 51128 1 0 0 0 0 52 57 1 0 0 0 0 52 60 1 0 0 0 0 52129 1 0 0 0 0 55 59 1 0 0 0 0 55130 1 0 0 0 0 55131 1 0 0 0 0 57 61 1 0 0 0 0 57132 1 0 0 0 0 57133 1 0 0 0 0 58 71 1 0 0 0 0 58134 1 0 0 0 0 58135 1 0 0 0 0 59 65 1 0 0 0 0 59136 1 0 0 0 0 59137 1 0 0 0 0 61 69 1 0 0 0 0 61 72 2 0 0 0 0 62 68 1 0 0 0 0 62 70 1 0 0 0 0 62139 1 0 0 0 0 65 76 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 66 74 1 0 0 0 0 66 77 1 0 0 0 0 66143 1 0 0 0 0 67 75 1 0 0 0 0 67 78 1 0 0 0 0 67144 1 0 0 0 0 69 73 1 0 0 0 0 69 80 2 0 0 0 0 70 79 1 0 0 0 0 70145 1 0 0 0 0 70146 1 0 0 0 0 71 82 2 0 0 0 0 71 83 1 0 0 0 0 72150 1 0 0 0 0 73 81 2 0 0 0 0 75 84 1 0 0 0 0 75151 1 0 0 0 0 76152 1 0 0 0 0 76153 1 0 0 0 0 77155 1 0 0 0 0 77156 1 0 0 0 0 79 88 2 0 0 0 0 79 89 1 0 0 0 0 80 86 1 0 0 0 0 80160 1 0 0 0 0 81 87 1 0 0 0 0 81161 1 0 0 0 0 82 90 1 0 0 0 0 82162 1 0 0 0 0 83 91 2 0 0 0 0 83163 1 0 0 0 0 84164 1 0 0 0 0 84165 1 0 0 0 0 84166 1 0 0 0 0 85 92 1 0 0 0 0 85 93 1 0 0 0 0 85168 1 0 0 0 0 86 87 2 0 0 0 0 86169 1 0 0 0 0 87170 1 0 0 0 0 88 95 1 0 0 0 0 88171 1 0 0 0 0 89 96 2 0 0 0 0 89172 1 0 0 0 0 90 94 2 0 0 0 0 90175 1 0 0 0 0 91 94 1 0 0 0 0 91176 1 0 0 0 0 92178 1 0 0 0 0 92179 1 0 0 0 0 94180 1 0 0 0 0 95 97 2 0 0 0 0 95182 1 0 0 0 0 96 97 1 0 0 0 0 96183 1 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 98184 1 0 0 0 0 99101 1 0 0 0 0 99186 1 0 0 0 0 101188 1 0 0 0 0 101189 1 0 0 0 0 101190 1 0 0 0 0 M ISO 1 1 64 M END > 71515588 > 1 > 2670 > 26 > 19 > 38 > AAADcfB//gBgAAAEAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADDzl3ga+zvPJkgSoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOUcAhn9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoic acid;copper-64 > (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-mercapto-1-oxo-2-[[(2R)-1-oxo-2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-3-phenylpropyl]amino]propyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxybutanoic acid;copper-64 > (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid;copper-64 > (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid;copper-64 > (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoic acid;copper-64 > (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-mercapto-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butyric acid;copper-64 > InChI=1S/C65H92N14O19S2.Cu/c1-38(80)56(64(96)73-51(37-100)63(95)75-57(39(2)81)65(97)98)74-58(90)46(14-8-9-19-66)69-61(93)49(30-42-31-67-45-13-7-6-12-44(42)45)71-60(92)48(29-41-15-17-43(82)18-16-41)70-62(94)50(36-99)72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82,99-100H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+0 > IUTFSIWDWHKMSJ-NVGRTJHCSA-N > 1500.540223 > C65H92CuN14O19S2 > 1501.6 > CC(C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)O.[Cu] > C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)O.[64Cu] > 500 > 1500.540223 > 0 > 101 > 10 > 0 > 0 > 0 > 1 > 2 > -1 > 1 5 255 > 75 15 5 99 20 6 50 27 6 51 28 6 52 29 5 66 30 6 67 31 5 62 32 5 33 72 8 33 73 8 85 34 6 98 36 6 61 69 8 61 72 8 69 73 8 69 80 8 71 82 8 71 83 8 73 81 8 79 88 8 79 89 8 80 86 8 81 87 8 82 90 8 83 91 8 86 87 8 88 95 8 89 96 8 90 94 8 91 94 8 95 97 8 96 97 8 $$$$