158782 -OEChem-04172420232D 191196 0 1 0 0 0 0 0999 V2000 15.9837 -1.6584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.6908 -2.3655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1882 -3.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3994 2.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 -6.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4538 1.1957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -5.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7602 1.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4673 0.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7931 -3.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2085 -0.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7943 0.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5355 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5545 -1.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1391 -4.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0016 -7.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3286 -6.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5504 1.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7740 -1.7971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0219 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8421 -3.7290 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -2.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4129 -1.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9849 2.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3460 2.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1403 0.0840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3448 -1.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8624 0.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4283 5.3136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3298 -2.5550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8122 -4.4868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1075 4.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5152 -2.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8330 -0.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5492 -3.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -3.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7399 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2248 -4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4470 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 -2.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6920 1.7570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3119 2.9124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6580 2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5707 3.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -5.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9168 2.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8612 -3.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0190 2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1212 1.4288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8636 4.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0860 -2.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4332 0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8815 -0.8820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3107 -1.2101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8827 3.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0872 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0200 5.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4141 2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9156 -1.1408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5695 -0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5683 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8819 4.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1282 6.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0178 -1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5886 -1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3639 -2.8138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1415 4.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4482 1.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8577 6.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6227 -1.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6568 -2.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0741 7.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5342 -4.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3095 -5.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1051 -3.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5533 -5.4528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8036 7.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9118 7.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1894 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7411 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2605 -6.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2414 -4.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0166 -6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5874 -5.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9825 -5.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2235 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7752 2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2264 -5.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5164 1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6008 -0.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 -3.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1328 -2.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4499 -0.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 0.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6033 -2.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 0.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -4.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 -4.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -2.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 -2.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -3.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2478 -1.1827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4779 -0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 1.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 0.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6437 -5.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7477 -4.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.0469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.0469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5212 -2.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8525 2.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8735 3.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5734 -1.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7120 1.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2756 1.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1326 3.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9263 4.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8628 3.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2992 3.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -3.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5056 -4.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1454 3.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5224 1.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9076 3.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2805 -0.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1502 -1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9368 2.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5004 3.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7392 0.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 -1.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9220 2.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1521 2.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2635 0.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4772 -1.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6014 3.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5099 -2.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2798 -2.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8023 -3.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0875 4.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5239 4.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8156 5.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7682 -2.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8912 2.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 -6.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4106 5.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1844 -2.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0612 -2.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0611 -1.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1646 -1.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3947 -1.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5212 7.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6947 -3.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7106 -5.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1149 -5.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3230 7.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4110 -4.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8783 8.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6989 -6.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6278 0.4728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9016 3.1831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6096 -0.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2679 5.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5459 4.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8402 -4.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8561 -6.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5334 -5.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9698 -5.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4209 -6.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0630 0.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3368 2.7638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3868 -6.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8253 -5.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0659 -5.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4400 -7.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7297 -6.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 0.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 74 1 0 0 0 0 2 81 1 0 0 0 0 3 47 2 0 0 0 0 4 53 1 0 0 0 0 4157 1 0 0 0 0 5 54 1 0 0 0 0 5158 1 0 0 0 0 6 55 1 0 0 0 0 6160 1 0 0 0 0 7 53 2 0 0 0 0 8 54 2 0 0 0 0 9 55 2 0 0 0 0 10 58 2 0 0 0 0 11 62 2 0 0 0 0 12 61 2 0 0 0 0 69 13 1 1 0 0 0 13176 1 0 0 0 0 14 66 2 0 0 0 0 15 70 2 0 0 0 0 16 75 2 0 0 0 0 17 85 2 0 0 0 0 91 18 1 1 0 0 0 18189 1 0 0 0 0 19 94 1 0 0 0 0 19190 1 0 0 0 0 20 99 1 0 0 0 0 20191 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 43 1 0 0 0 0 22 37 1 0 0 0 0 22 39 1 0 0 0 0 22 44 1 0 0 0 0 23 38 1 0 0 0 0 23 40 1 0 0 0 0 23 45 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 48 25 1 1 0 0 0 25127 1 0 0 0 0 26 49 1 0 0 0 0 26 58 1 0 0 0 0 26136 1 0 0 0 0 27 50 1 0 0 0 0 27 66 1 0 0 0 0 27138 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28143 1 0 0 0 0 29 61 1 0 0 0 0 64 29 1 6 0 0 0 29144 1 0 0 0 0 30 59 1 0 0 0 0 30 70 1 0 0 0 0 30147 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31155 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32156 1 0 0 0 0 33 85 1 0 0 0 0 86 33 1 1 0 0 0 33171 1 0 0 0 0 34 77 1 0 0 0 0 34177 1 0 0 0 0 34178 1 0 0 0 0 35 37 1 0 0 0 0 35100 1 0 0 0 0 35101 1 0 0 0 0 36 38 1 0 0 0 0 36102 1 0 0 0 0 36103 1 0 0 0 0 37104 1 0 0 0 0 37105 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 39 41 1 0 0 0 0 39108 1 0 0 0 0 39109 1 0 0 0 0 40 42 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 42114 1 0 0 0 0 42115 1 0 0 0 0 43 47 1 0 0 0 0 43116 1 0 0 0 0 43117 1 0 0 0 0 44 53 1 0 0 0 0 44118 1 0 0 0 0 44119 1 0 0 0 0 45 54 1 0 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 46 55 1 0 0 0 0 46122 1 0 0 0 0 46123 1 0 0 0 0 48 57 1 0 0 0 0 48 61 1 0 0 0 0 48124 1 0 0 0 0 49 51 1 1 0 0 0 49 62 1 0 0 0 0 49125 1 0 0 0 0 50 52 1 6 0 0 0 50 58 1 0 0 0 0 50126 1 0 0 0 0 51 56 1 0 0 0 0 51128 1 0 0 0 0 51129 1 0 0 0 0 52 60 1 0 0 0 0 52130 1 0 0 0 0 52131 1 0 0 0 0 56 65 1 0 0 0 0 56132 1 0 0 0 0 56133 1 0 0 0 0 57 71 1 0 0 0 0 57134 1 0 0 0 0 57135 1 0 0 0 0 59 66 1 0 0 0 0 59 68 1 1 0 0 0 59137 1 0 0 0 0 60 67 1 0 0 0 0 60 72 2 0 0 0 0 63 69 1 0 0 0 0 63 75 1 0 0 0 0 63139 1 1 0 0 0 64 70 1 0 0 0 0 64 74 1 0 0 0 0 64140 1 0 0 0 0 65 77 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 67 73 1 0 0 0 0 67 79 2 0 0 0 0 68 78 1 0 0 0 0 68145 1 0 0 0 0 68146 1 0 0 0 0 69 80 1 0 0 0 0 69148 1 0 0 0 0 71 83 2 0 0 0 0 71 84 1 0 0 0 0 72149 1 0 0 0 0 73 82 2 0 0 0 0 74150 1 0 0 0 0 74151 1 0 0 0 0 76 81 1 0 0 0 0 76 85 1 6 0 0 0 76152 1 0 0 0 0 77153 1 0 0 0 0 77154 1 0 0 0 0 78 89 2 0 0 0 0 78 90 1 0 0 0 0 79 87 1 0 0 0 0 79159 1 0 0 0 0 80161 1 0 0 0 0 80162 1 0 0 0 0 80163 1 0 0 0 0 81164 1 0 0 0 0 81165 1 0 0 0 0 82 88 1 0 0 0 0 82166 1 0 0 0 0 83 92 1 0 0 0 0 83167 1 0 0 0 0 84 93 2 0 0 0 0 84168 1 0 0 0 0 86 91 1 0 0 0 0 86 94 1 0 0 0 0 86169 1 0 0 0 0 87 88 2 0 0 0 0 87170 1 0 0 0 0 88172 1 0 0 0 0 89 96 1 0 0 0 0 89174 1 0 0 0 0 90 97 2 0 0 0 0 90175 1 0 0 0 0 91 98 1 0 0 0 0 91173 1 0 0 0 0 92 95 2 0 0 0 0 92179 1 0 0 0 0 93 95 1 0 0 0 0 93180 1 0 0 0 0 94181 1 0 0 0 0 94182 1 0 0 0 0 95183 1 0 0 0 0 96 99 2 0 0 0 0 96184 1 0 0 0 0 97 99 1 0 0 0 0 97185 1 0 0 0 0 98186 1 0 0 0 0 98187 1 0 0 0 0 98188 1 0 0 0 0 M END > 158782 > 1 > 2620 > 25 > 17 > 26 > AAADcfB//gBgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADDzl3ga+zvPJkgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOUcAhn9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > 2-[4-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]carbamoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid > 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-oxomethyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid > 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid > 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid > 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-4-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]carbamoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid > 2-[4-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-methylol-propyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid > InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1 > RZHKDBRREKOZEW-AAXZNHDCSA-N > -7.2 > 1420.61554449 > C65H92N14O18S2 > 1421.6 > CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O > C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O > 531 > 1420.61554449 > 0 > 99 > 10 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 69 13 5 91 18 5 48 25 5 64 29 6 31 72 8 31 73 8 86 33 5 49 51 5 50 52 6 59 68 5 60 67 8 60 72 8 63 139 5 67 73 8 67 79 8 71 83 8 71 84 8 73 82 8 76 85 6 78 89 8 78 90 8 79 87 8 82 88 8 83 92 8 84 93 8 87 88 8 89 96 8 90 97 8 92 95 8 93 95 8 96 99 8 97 99 8 $$$$