197270 -OEChem-05102421112D 187188 0 1 0 0 0 0 0999 V2000 7.5821 1.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7454 0.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4153 -1.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 0.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 1.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3793 -2.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7454 3.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -3.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 7.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6114 2.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6114 4.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8043 -0.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4775 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0755 1.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4775 3.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9416 3.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 -0.7789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4153 2.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0134 2.7211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 -1.7789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -4.3770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 5.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8793 -5.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 3.9059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4775 5.7211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3435 1.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2095 3.7211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 4.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 5.6116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8076 2.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 -0.2789 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9241 0.4871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5493 0.7211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8638 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0134 3.7211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1473 4.2211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8794 -0.7789 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4153 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 2.7211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4153 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 -3.5110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7454 -0.2789 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0134 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 3.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8795 -3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 5.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8035 1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 -4.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -2.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 4.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 4.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 3.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3882 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7454 5.7211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8794 -5.2430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2813 5.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3794 -6.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3794 -4.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8795 -5.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3794 -4.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 4.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8794 -6.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7454 6.7211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.3730 -0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0462 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6114 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4775 0.7211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.6114 5.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3794 -7.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6114 7.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0158 -1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6890 -2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 -2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8196 -0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2095 2.7211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.3435 5.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3435 2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0755 2.2211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.3435 4.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 4.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9416 2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8919 -0.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 0.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0759 0.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 1.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 1.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4764 3.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 3.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4163 -1.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6707 2.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 -0.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8374 -1.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1894 -4.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3280 -0.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1755 3.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 4.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8784 2.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4621 -3.2988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7718 -2.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5503 2.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 5.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3594 5.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0155 0.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3861 1.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5914 1.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6480 1.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1451 2.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4269 1.9216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4163 -2.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6895 -3.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 1.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 1.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 0.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -0.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 -0.8989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -0.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2702 5.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 4.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 3.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 3.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 2.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9715 1.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6894 -4.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2824 6.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -5.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3424 5.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 6.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7444 6.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9713 5.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8543 -6.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8543 -5.7105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3794 -4.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9994 -4.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3794 -3.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3425 -4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5695 -5.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4164 -5.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 4.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 4.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -7.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2085 6.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5851 -0.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4356 -2.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0601 0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8425 -8.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6894 -8.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9163 -7.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 -6.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -6.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 -7.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 -5.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 -4.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9214 6.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1484 7.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3014 7.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6264 -1.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4769 -3.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0723 -3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4775 6.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8804 0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2090 -0.3263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8196 -0.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7465 3.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 7.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9541 5.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5555 5.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6125 1.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7465 4.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2028 0.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 3.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 6.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 5.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6125 0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3445 2.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8076 1.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1133 1 0 0 0 0 2 46 1 0 0 0 0 2 74 1 0 0 0 0 3 42 2 0 0 0 0 4 44 2 0 0 0 0 5 47 2 0 0 0 0 6 51 2 0 0 0 0 7 55 2 0 0 0 0 8 58 2 0 0 0 0 9 68 2 0 0 0 0 10 71 1 0 0 0 0 10175 1 0 0 0 0 11 74 2 0 0 0 0 12 76 2 0 0 0 0 13 83 1 0 0 0 0 13180 1 0 0 0 0 14 86 2 0 0 0 0 15 87 1 0 0 0 0 15185 1 0 0 0 0 16 88 2 0 0 0 0 17 90 2 0 0 0 0 18 35 1 0 0 0 0 18 42 1 0 0 0 0 18102 1 0 0 0 0 19 33 1 0 0 0 0 19 47 1 0 0 0 0 19103 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20108 1 0 0 0 0 21 39 1 0 0 0 0 21 51 1 0 0 0 0 21111 1 0 0 0 0 22 41 1 0 0 0 0 22 55 1 0 0 0 0 22120 1 0 0 0 0 23 45 1 0 0 0 0 23 68 1 0 0 0 0 23134 1 0 0 0 0 24 58 1 0 0 0 0 24 62 1 0 0 0 0 24137 1 0 0 0 0 25 63 1 0 0 0 0 25162 1 0 0 0 0 25163 1 0 0 0 0 26 69 1 0 0 0 0 26 89 2 0 0 0 0 27 76 1 0 0 0 0 27 85 1 0 0 0 0 27170 1 0 0 0 0 28 75 1 0 0 0 0 28 86 1 0 0 0 0 28171 1 0 0 0 0 29 84 1 0 0 0 0 29 88 1 0 0 0 0 29179 1 0 0 0 0 30 89 1 0 0 0 0 30181 1 0 0 0 0 30182 1 0 0 0 0 31 89 1 0 0 0 0 31183 1 0 0 0 0 31184 1 0 0 0 0 32 90 1 0 0 0 0 32186 1 0 0 0 0 32187 1 0 0 0 0 33 34 1 0 0 0 0 33 42 1 0 0 0 0 33 91 1 0 0 0 0 34 36 1 0 0 0 0 34 92 1 0 0 0 0 35 37 1 0 0 0 0 35 44 1 0 0 0 0 35 93 1 0 0 0 0 36 52 1 0 0 0 0 36 53 1 0 0 0 0 36 94 1 0 0 0 0 37 38 1 0 0 0 0 37 95 1 0 0 0 0 37 96 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 97 1 0 0 0 0 39 40 1 0 0 0 0 39 58 1 0 0 0 0 39 98 1 0 0 0 0 40 50 1 0 0 0 0 40 59 1 0 0 0 0 40 99 1 0 0 0 0 41 46 1 0 0 0 0 41 47 1 0 0 0 0 41100 1 0 0 0 0 43 48 1 0 0 0 0 43 51 1 0 0 0 0 43101 1 0 0 0 0 45 49 1 0 0 0 0 45 55 1 0 0 0 0 45104 1 0 0 0 0 46 61 1 0 0 0 0 46105 1 0 0 0 0 48 60 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 49 54 1 0 0 0 0 49109 1 0 0 0 0 49110 1 0 0 0 0 50 64 1 0 0 0 0 50112 1 0 0 0 0 50113 1 0 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 52116 1 0 0 0 0 53117 1 0 0 0 0 53118 1 0 0 0 0 53119 1 0 0 0 0 54 66 1 0 0 0 0 54 67 1 0 0 0 0 54121 1 0 0 0 0 56122 1 0 0 0 0 56123 1 0 0 0 0 56124 1 0 0 0 0 57125 1 0 0 0 0 57126 1 0 0 0 0 57127 1 0 0 0 0 59128 1 0 0 0 0 59129 1 0 0 0 0 59130 1 0 0 0 0 60 69 1 0 0 0 0 60131 1 0 0 0 0 60132 1 0 0 0 0 61 72 2 0 0 0 0 61 73 1 0 0 0 0 62 71 1 0 0 0 0 62 76 1 0 0 0 0 62135 1 0 0 0 0 63 65 1 0 0 0 0 63 68 1 0 0 0 0 63136 1 0 0 0 0 64138 1 0 0 0 0 64139 1 0 0 0 0 64140 1 0 0 0 0 65 70 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 66143 1 0 0 0 0 66144 1 0 0 0 0 66145 1 0 0 0 0 67146 1 0 0 0 0 67147 1 0 0 0 0 67148 1 0 0 0 0 69149 1 0 0 0 0 69150 1 0 0 0 0 70 77 1 0 0 0 0 70 78 1 0 0 0 0 70151 1 0 0 0 0 71 79 1 0 0 0 0 71152 1 0 0 0 0 72 80 1 0 0 0 0 72153 1 0 0 0 0 73 81 2 0 0 0 0 73154 1 0 0 0 0 74 75 1 0 0 0 0 75 83 1 0 0 0 0 75155 1 0 0 0 0 77156 1 0 0 0 0 77157 1 0 0 0 0 77158 1 0 0 0 0 78159 1 0 0 0 0 78160 1 0 0 0 0 78161 1 0 0 0 0 79164 1 0 0 0 0 79165 1 0 0 0 0 79166 1 0 0 0 0 80 82 2 0 0 0 0 80167 1 0 0 0 0 81 82 1 0 0 0 0 81168 1 0 0 0 0 82169 1 0 0 0 0 83172 1 0 0 0 0 83173 1 0 0 0 0 84 86 1 0 0 0 0 84 87 1 0 0 0 0 84174 1 0 0 0 0 85 88 1 0 0 0 0 85176 1 0 0 0 0 85177 1 0 0 0 0 87 90 1 0 0 0 0 87178 1 0 0 0 0 M END > 197270 > 1 > 2480 > 19 > 18 > 23 > AAADcfB//gAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYzCILABgCoAiHSPAICAAEgAAAIiIHICIgKdj6A8TmXcAAn9gGYqAedyaCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxo-ethyl)-18-(3-guanidinopropyl)-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methyl-propyl)-21-isobutyl-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-sec-butyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide > 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15-butan-2-yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide > 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15-butan-2-yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide > 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15-butan-2-yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide > 2-azanyl-N-[1-[[6-(2-azanyl-1-oxidanyl-2-oxidanylidene-ethyl)-18-[3-[bis(azanyl)methylideneamino]propyl]-15-butan-2-yl-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(2-methyl-1-oxidanyl-propyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methyl-pentanamide > 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-keto-ethyl)-18-(3-guanidinopropyl)-12-(1-hydroxyethyl)-24-(1-hydroxy-2-methyl-propyl)-21-isobutyl-2,5,8,11,14,17,20,23,26-nonaketo-3-methylol-28-phenyl-15-sec-butyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]carbamoyl]-3-methyl-butyl]-4-methyl-valeramide > InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63) > KQMKBWMQSNKASI-UHFFFAOYSA-N > 0.5 > 1275.71868669 > C58H97N15O17 > 1276.5 > CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)C2=CC=CC=C2)CO)C(C(=O)N)O)C(C)O > CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)C2=CC=CC=C2)CO)C(C(=O)N)O)C(C)O > 532 > 1275.71868669 > 0 > 90 > 0 > 15 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 34 1 3 71 10 3 87 15 3 41 22 3 63 25 3 33 42 3 35 37 3 39 58 3 40 59 3 43 48 3 45 49 3 46 61 3 61 72 8 61 73 8 62 76 3 72 80 8 73 81 8 75 83 3 80 82 8 81 82 8 84 86 3 $$$$