70675591 -OEChem-05181314072D 188193 0 1 0 0 0 0 0999 V2000 7.7081 2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0900 0.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9192 -1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3793 3.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6060 6.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0488 -2.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4103 -4.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0159 -4.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1721 -4.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6099 4.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9997 -6.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1070 -6.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6239 3.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.8231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2921 4.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 -0.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8760 2.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0335 -0.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0236 -2.6297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2952 4.4245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5605 -2.6297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7921 -3.6373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3956 0.4794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7923 -6.8398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4924 0.9200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4941 0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5219 2.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9248 3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9180 1.9048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9446 0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1587 4.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4254 4.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6593 3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3190 4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2651 4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2921 4.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7467 -1.0363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1962 3.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3374 -1.9023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0917 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9463 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 -1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6649 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0646 3.4515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5353 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1066 3.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4082 5.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4671 -0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7988 -3.5212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2467 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7920 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7250 -3.1792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8591 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4157 -1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5682 -4.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3264 6.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4546 0.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7853 -3.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9927 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7500 3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1738 -4.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2956 -5.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2532 4.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8346 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5679 5.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5696 -3.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 -4.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9885 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9806 4.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4774 2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8305 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4074 -1.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0650 -6.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6857 -4.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 -5.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7985 6.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8836 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9386 4.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4353 2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6660 3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0540 0.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 1.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 1.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1415 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9850 2.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5332 3.7447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4738 3.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1800 2.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 0.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7232 4.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8180 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 4.8878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7661 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5047 4.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1103 3.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4503 5.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5311 4.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7551 5.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0531 4.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 5.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3640 4.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 -0.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3086 -0.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 3.6331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 2.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2834 -2.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3270 1.7662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 0.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 0.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -0.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 -1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6717 -1.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 -0.4727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3242 -1.9504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1159 -1.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6441 -0.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6136 3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 -1.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9413 -2.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1544 -4.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6251 -3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2947 2.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0702 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3239 -3.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9989 -4.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2275 -5.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9590 -3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7921 -4.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5719 5.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8957 6.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0808 6.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9482 0.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5783 1.0719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5798 -4.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 -4.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8649 -5.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6363 -4.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4310 4.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8472 4.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0754 5.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4770 -2.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 4.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 5.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0669 -3.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 -3.8443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3462 0.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5296 4.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3344 1.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0902 -2.6944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0248 -1.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2550 -5.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 -5.4533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4018 5.9408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9415 6.6871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1952 6.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0816 4.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8863 2.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4504 -4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 6.6331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6494 -7.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3863 -6.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 7.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5023 -6.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7669 4.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 2 0 0 0 0 2 46 2 0 0 0 0 3 49 2 0 0 0 0 4 53 2 0 0 0 0 5 54 2 0 0 0 0 6 57 2 0 0 0 0 7 59 2 0 0 0 0 8 61 2 0 0 0 0 9 67 2 0 0 0 0 10 71 1 0 0 0 0 10178 1 0 0 0 0 11 75 2 0 0 0 0 12 84 1 0 0 0 0 12183 1 0 0 0 0 13 84 2 0 0 0 0 14 90 1 0 0 0 0 14186 1 0 0 0 0 15 86 2 0 0 0 0 16 93 1 0 0 0 0 16187 1 0 0 0 0 17 98 1 0 0 0 0 17188 1 0 0 0 0 18 38 1 0 0 0 0 18 42 1 0 0 0 0 18 44 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 54 1 0 0 0 0 20 30 1 0 0 0 0 20 49 1 0 0 0 0 20120 1 0 0 0 0 34 21 1 6 0 0 0 21 53 1 0 0 0 0 21125 1 0 0 0 0 22 43 1 0 0 0 0 22 46 1 0 0 0 0 22134 1 0 0 0 0 23 45 1 0 0 0 0 23 61 1 0 0 0 0 23139 1 0 0 0 0 51 24 1 1 0 0 0 24 73 1 0 0 0 0 24 75 1 0 0 0 0 25 57 1 0 0 0 0 25 60 1 0 0 0 0 25145 1 0 0 0 0 26 56 1 0 0 0 0 26 67 1 0 0 0 0 26146 1 0 0 0 0 27 59 1 0 0 0 0 70 27 1 6 0 0 0 27151 1 0 0 0 0 28 66 1 0 0 0 0 28 68 1 0 0 0 0 28153 1 0 0 0 0 29 86 1 0 0 0 0 29181 1 0 0 0 0 29182 1 0 0 0 0 30 31 1 1 0 0 0 30 42 1 0 0 0 0 30 99 1 0 0 0 0 31 35 1 0 0 0 0 31100 1 0 0 0 0 31101 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32102 1 0 0 0 0 32103 1 0 0 0 0 33 36 1 0 0 0 0 33104 1 0 0 0 0 33105 1 0 0 0 0 34 46 1 0 0 0 0 34106 1 0 0 0 0 35 47 1 0 0 0 0 35 48 1 0 0 0 0 35107 1 0 0 0 0 36 40 1 0 0 0 0 36108 1 0 0 0 0 36109 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37110 1 0 0 0 0 37111 1 0 0 0 0 38112 1 0 0 0 0 38113 1 0 0 0 0 39 41 1 0 0 0 0 39114 1 0 0 0 0 39115 1 0 0 0 0 40116 1 0 0 0 0 40117 1 0 0 0 0 41118 1 0 0 0 0 41119 1 0 0 0 0 43 50 1 1 0 0 0 43 57 1 0 0 0 0 43121 1 0 0 0 0 44 59 1 0 0 0 0 44122 1 0 0 0 0 44123 1 0 0 0 0 45 49 1 0 0 0 0 45 52 1 1 0 0 0 45124 1 0 0 0 0 47126 1 0 0 0 0 47127 1 0 0 0 0 47128 1 0 0 0 0 48129 1 0 0 0 0 48130 1 0 0 0 0 48131 1 0 0 0 0 50 55 1 0 0 0 0 50132 1 0 0 0 0 50133 1 0 0 0 0 51 53 1 0 0 0 0 51 58 1 0 0 0 0 51135 1 0 0 0 0 52 64 1 0 0 0 0 52136 1 0 0 0 0 52137 1 0 0 0 0 54 65 1 0 0 0 0 55 62 1 0 0 0 0 55 66 2 0 0 0 0 56 61 1 0 0 0 0 56 63 1 1 0 0 0 56138 1 0 0 0 0 58 69 1 0 0 0 0 58140 1 0 0 0 0 58141 1 0 0 0 0 60 67 1 0 0 0 0 60 71 1 1 0 0 0 60142 1 0 0 0 0 62 68 1 0 0 0 0 62 74 2 0 0 0 0 63 72 1 0 0 0 0 63143 1 0 0 0 0 63144 1 0 0 0 0 64 77 2 0 0 0 0 64 78 1 0 0 0 0 65147 1 0 0 0 0 65148 1 0 0 0 0 65149 1 0 0 0 0 66150 1 0 0 0 0 68 79 2 0 0 0 0 69 80 2 0 0 0 0 69 81 1 0 0 0 0 70 76 1 0 0 0 0 70 84 1 0 0 0 0 70152 1 0 0 0 0 71154 1 0 0 0 0 71155 1 0 0 0 0 72 86 1 0 0 0 0 72156 1 0 0 0 0 72157 1 0 0 0 0 73158 1 0 0 0 0 73159 1 0 0 0 0 73160 1 0 0 0 0 74 82 1 0 0 0 0 74161 1 0 0 0 0 75 89 1 0 0 0 0 76 85 1 0 0 0 0 76162 1 0 0 0 0 76163 1 0 0 0 0 77 87 1 0 0 0 0 77164 1 0 0 0 0 78 88 2 0 0 0 0 78165 1 0 0 0 0 79 83 1 0 0 0 0 79166 1 0 0 0 0 80 91 1 0 0 0 0 80167 1 0 0 0 0 81 92 2 0 0 0 0 81168 1 0 0 0 0 82 83 2 0 0 0 0 82169 1 0 0 0 0 83170 1 0 0 0 0 85 94 2 0 0 0 0 85 95 1 0 0 0 0 87 90 2 0 0 0 0 87171 1 0 0 0 0 88 90 1 0 0 0 0 88172 1 0 0 0 0 89173 1 0 0 0 0 89174 1 0 0 0 0 89175 1 0 0 0 0 91 93 2 0 0 0 0 91176 1 0 0 0 0 92 93 1 0 0 0 0 92177 1 0 0 0 0 94 96 1 0 0 0 0 94179 1 0 0 0 0 95 97 2 0 0 0 0 95180 1 0 0 0 0 96 98 2 0 0 0 0 96184 1 0 0 0 0 97 98 1 0 0 0 0 97185 1 0 0 0 0 M END > 70675591 > 1 > 2680 > 17 > 14 > 21 > AAADcfB//gAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQCAAADSzhngY+zvPJkgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOUcAhm9hHY2Aecy+COoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxo-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[2-[(2S,5S,8S,11S,14S,26S)-8-(3-azanyl-3-oxidanylidene-propyl)-21-ethanoyl-26-[[(2S)-2-[ethanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-keto-propyl)-11-(4-hydroxybenzyl)-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methylol-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propionic acid > InChI=1S/C69H90N12O17/c1-40(2)32-56-68(96)81(38-61(89)72-57(69(97)98)34-44-17-23-48(86)24-18-44)31-11-10-30-80(42(4)84)29-9-8-14-52(74-67(95)59(79(5)41(3)83)35-45-19-25-49(87)26-20-45)62(90)76-55(36-46-37-71-51-13-7-6-12-50(46)51)65(93)78-58(39-82)66(94)73-53(27-28-60(70)88)63(91)75-54(64(92)77-56)33-43-15-21-47(85)22-16-43/h6-7,12-13,15-26,37,40,52-59,71,82,85-87H,8-11,14,27-36,38-39H2,1-5H3,(H2,70,88)(H,72,89)(H,73,94)(H,74,95)(H,75,91)(H,76,90)(H,77,92)(H,78,93)(H,97,98)/t52-,53-,54-,55-,56-,57-,58-,59-/m0/s1 > PVMKXGCOHCZAHV-NRFIXVSPSA-N > 1358.654689 > C69H90N12O17 > 1359.5231 > CC(C)CC1C(=O)N(CCCCN(CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)N(C)C(=O)C)C(=O)C)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O > CC(C)C[C@H]1C(=O)N(CCCCN(CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O)N(C)C(=O)C)C(=O)C)CC(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O > 442 > 1358.654689 > 0 > 98 > 8 > 0 > 0 > 0 > 0 > 1 > 1000 > 1 5 255 > 34 21 6 51 24 5 70 27 6 28 66 8 28 68 8 30 31 5 43 50 5 45 52 5 55 62 8 55 66 8 56 63 5 60 71 5 62 68 8 62 74 8 64 77 8 64 78 8 68 79 8 69 80 8 69 81 8 74 82 8 77 87 8 78 88 8 79 83 8 80 91 8 81 92 8 82 83 8 85 94 8 85 95 8 87 90 8 88 90 8 91 93 8 92 93 8 94 96 8 95 97 8 96 98 8 97 98 8 $$$$