16158208 -OEChem-04242413282D 180185 0 1 0 0 0 0 0999 V2000 18.4156 -7.0622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7375 -1.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.0795 -7.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8148 -3.3007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4156 1.6075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1086 2.5592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.5721 1.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7925 4.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7333 -3.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7236 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0584 4.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3671 -2.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0025 1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2680 2.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 -1.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3586 5.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2224 -4.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0588 -7.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1989 -8.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 -6.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 6.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 -7.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -0.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 4.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 6.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 4.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 8.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7209 2.3549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9879 3.8174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7959 -1.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 2.2835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9889 -3.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0228 0.7810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7920 2.5757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0469 -1.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6769 -3.5821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -5.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2141 -7.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4213 4.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9376 -9.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4239 4.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 5.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9118 2.9426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2209 3.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2209 3.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5299 2.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7495 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5059 3.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4564 -0.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3958 0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4559 3.6766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7460 -3.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2385 4.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3807 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0089 3.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3100 -4.6693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5161 -5.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7324 1.1212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7181 -1.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0501 -0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 -0.1224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8423 1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9598 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6318 3.1186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1340 -2.7423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5898 -1.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5875 2.8243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7640 -5.3119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1353 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0945 -6.0714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5943 -8.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5815 4.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2772 -4.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2211 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0558 -8.2400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1959 -6.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 -6.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 -2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3203 3.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5636 -7.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1992 -6.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4722 4.2526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8784 5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8797 5.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 -6.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5821 4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 6.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5915 7.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 7.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 5.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 8.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 7.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 9.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 8.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4871 2.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2857 4.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6144 4.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8273 4.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1561 4.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8399 2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0963 3.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0007 -0.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0101 4.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7053 0.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4503 -0.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8211 4.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3598 -1.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8437 4.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1037 5.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6333 4.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1205 -4.9256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1334 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7200 -6.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0300 -5.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4890 0.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7917 -3.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6335 0.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8103 1.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6638 0.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6362 -0.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 -0.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2402 2.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 1.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5055 0.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 2.2767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 -3.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2579 2.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9926 -5.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 -3.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 -2.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8083 -5.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 -3.8647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3360 -8.7898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5099 -7.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -4.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8400 -4.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5452 -8.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 -6.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 -6.3932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5072 -4.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8497 -7.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7422 3.0505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7746 3.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8984 3.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 -5.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 -5.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0275 4.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8724 2.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5221 4.8706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4496 5.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7402 6.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1599 2.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3273 3.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -3.4989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4341 -9.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3678 -9.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8256 4.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -2.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 -0.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 6.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 6.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 7.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 7.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -7.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -1.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 6.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 8.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 7.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 9.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 5.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 9.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 57 1 0 0 0 0 2 4 1 0 0 0 0 2 60 1 0 0 0 0 3 71 1 0 0 0 0 4 73 1 0 0 0 0 5 6 1 0 0 0 0 5 63 1 0 0 0 0 6 84 1 0 0 0 0 7 47 2 0 0 0 0 8 48 2 0 0 0 0 9 52 2 0 0 0 0 10 54 2 0 0 0 0 11 55 2 0 0 0 0 12 59 2 0 0 0 0 13 62 2 0 0 0 0 67 14 1 1 0 0 0 14156 1 0 0 0 0 15 66 2 0 0 0 0 16 72 2 0 0 0 0 17 74 2 0 0 0 0 18 77 2 0 0 0 0 19 80 2 0 0 0 0 20 88 1 0 0 0 0 20173 1 0 0 0 0 21 87 2 0 0 0 0 22 88 2 0 0 0 0 23 92 1 0 0 0 0 23174 1 0 0 0 0 24 91 2 0 0 0 0 25 96 1 0 0 0 0 25179 1 0 0 0 0 26 96 2 0 0 0 0 27101 1 0 0 0 0 27180 1 0 0 0 0 28 43 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 51 1 0 0 0 0 29110 1 0 0 0 0 30 49 1 0 0 0 0 30 52 1 0 0 0 0 30114 1 0 0 0 0 31 55 1 0 0 0 0 31 58 1 0 0 0 0 31119 1 0 0 0 0 32 56 1 0 0 0 0 32 59 1 0 0 0 0 32123 1 0 0 0 0 33 54 1 0 0 0 0 33124 1 0 0 0 0 33125 1 0 0 0 0 34 62 1 0 0 0 0 34 64 1 0 0 0 0 34129 1 0 0 0 0 35 61 1 0 0 0 0 35 66 1 0 0 0 0 35132 1 0 0 0 0 36 65 1 0 0 0 0 36 74 1 0 0 0 0 36140 1 0 0 0 0 37 68 1 0 0 0 0 37 77 1 0 0 0 0 37148 1 0 0 0 0 38 70 1 0 0 0 0 38 80 1 0 0 0 0 38149 1 0 0 0 0 39 72 1 0 0 0 0 39 83 1 0 0 0 0 39155 1 0 0 0 0 75 40 1 6 0 0 0 40164 1 0 0 0 0 40165 1 0 0 0 0 41 82 1 0 0 0 0 41 87 1 0 0 0 0 41166 1 0 0 0 0 42 91 1 0 0 0 0 93 42 1 6 0 0 0 42170 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 43102 1 1 0 0 0 44 45 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 45 46 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49109 1 0 0 0 0 50 54 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 51 53 1 6 0 0 0 51 55 1 0 0 0 0 51113 1 0 0 0 0 52 56 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 56 57 1 0 0 0 0 56118 1 1 0 0 0 57120 1 0 0 0 0 57121 1 0 0 0 0 58 60 1 0 0 0 0 58 62 1 0 0 0 0 58122 1 6 0 0 0 59 61 1 0 0 0 0 60126 1 0 0 0 0 60127 1 0 0 0 0 61 63 1 0 0 0 0 61128 1 6 0 0 0 63130 1 0 0 0 0 63131 1 0 0 0 0 64 67 1 0 0 0 0 64 72 1 0 0 0 0 64133 1 1 0 0 0 65 66 1 0 0 0 0 65 69 1 1 0 0 0 65134 1 0 0 0 0 67 79 1 0 0 0 0 67135 1 0 0 0 0 68 74 1 0 0 0 0 68 76 1 1 0 0 0 68136 1 0 0 0 0 69 78 1 0 0 0 0 69137 1 0 0 0 0 69138 1 0 0 0 0 70 73 1 0 0 0 0 70 77 1 0 0 0 0 70139 1 1 0 0 0 71 75 1 0 0 0 0 71141 1 0 0 0 0 71142 1 0 0 0 0 73143 1 0 0 0 0 73144 1 0 0 0 0 75 80 1 0 0 0 0 75145 1 0 0 0 0 76 81 1 0 0 0 0 76146 1 0 0 0 0 76147 1 0 0 0 0 78 85 2 0 0 0 0 78 86 1 0 0 0 0 79150 1 0 0 0 0 79151 1 0 0 0 0 79152 1 0 0 0 0 81 88 1 0 0 0 0 81153 1 0 0 0 0 81154 1 0 0 0 0 82 84 1 0 0 0 0 82 91 1 1 0 0 0 82157 1 0 0 0 0 83 87 1 0 0 0 0 83158 1 0 0 0 0 83159 1 0 0 0 0 84160 1 0 0 0 0 84161 1 0 0 0 0 85 89 1 0 0 0 0 85162 1 0 0 0 0 86 90 2 0 0 0 0 86163 1 0 0 0 0 89 92 2 0 0 0 0 89167 1 0 0 0 0 90 92 1 0 0 0 0 90168 1 0 0 0 0 93 94 1 0 0 0 0 93 96 1 0 0 0 0 93169 1 0 0 0 0 94 95 1 0 0 0 0 94171 1 0 0 0 0 94172 1 0 0 0 0 95 97 2 0 0 0 0 95 98 1 0 0 0 0 97 99 1 0 0 0 0 97175 1 0 0 0 0 98100 2 0 0 0 0 98176 1 0 0 0 0 99101 2 0 0 0 0 99177 1 0 0 0 0 100101 1 0 0 0 0 100178 1 0 0 0 0 M END > 16158208 > 1 > 3030 > 28 > 19 > 13 > AAADcfB//gBwAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQCAAADDzl2AayDoPAAgCIAiHSGAACAAAgIAAIiIGOCIgKdj6C0TOUcAAm9hGYmAe936KOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxo-ethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-38-yl]-oxomethyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-azanyl-13-(2-azanyl-2-oxidanylidene-ethyl)-27-(3-hydroxy-3-oxopropyl)-30-[(4-hydroxyphenyl)methyl]-4-methyl-44-[(1R)-1-oxidanylethyl]-3,6,12,15,22,25,28,31,40,43,46,51-dodecakis(oxidanylidene)-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-38-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-keto-ethyl)-27-(2-carboxyethyl)-30-(4-hydroxybenzyl)-44-[(1R)-1-hydroxyethyl]-3,6,12,15,22,25,28,31,40,43,46,51-dodecaketo-4-methyl-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propionic acid > InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1 > KXGCNMMJRFDFNR-WDRJZQOASA-N > -6.8 > 1525.3899216 > C59H79N15O21S6 > 1526.8 > CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)CNC(=O)C(NC2=O)C(C)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)C(=O)NC(CSSCC(C(=O)N3)N)C(=O)NC(C(=O)N5CCCC5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O > C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O > 726 > 1525.3899216 > 0 > 101 > 14 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 100 101 8 67 14 5 75 40 6 93 42 6 43 102 5 49 50 6 51 53 6 56 118 5 58 122 6 61 128 6 64 133 5 65 69 5 68 76 5 70 139 5 78 85 8 78 86 8 82 91 5 85 89 8 86 90 8 89 92 8 90 92 8 95 97 8 95 98 8 97 99 8 98 100 8 99 101 8 $$$$