Mrv0541 12151410102D 199204 0 0 0 0 999 V2000 18.0046 -18.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8624 -17.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4335 -17.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1479 -17.6516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1479 -18.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8623 -18.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4335 -18.8890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4335 -19.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7190 -18.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7190 -16.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7190 -17.6516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2901 -17.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5757 -17.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0046 -17.2389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0046 -16.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0046 -19.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7189 -20.1266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7189 -20.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4334 -21.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0046 -21.3640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0046 -22.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2902 -20.9516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5757 -21.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2901 -19.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2901 -20.1266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8613 -20.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1468 -19.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5758 -19.7140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5757 -18.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4335 -22.1891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1480 -22.6015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7190 -22.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1480 -23.4265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7192 -23.4266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4336 -23.8389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8624 -22.1889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8625 -23.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4337 -24.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0048 -23.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0048 -24.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5769 -22.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2913 -22.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5770 -23.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2902 -22.6017 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2902 -23.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5758 -22.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5758 -23.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5758 -23.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8613 -24.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8614 -25.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5613 -16.9043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3863 -16.9111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.8046 -16.1999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.1546 -16.1865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5729 -15.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3979 -15.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.8223 -13.3390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6473 -13.3390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0597 -12.6245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6472 -11.9100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.8223 -11.9100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4098 -12.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0597 -14.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4097 -14.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8164 -14.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 -17.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3297 -16.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3970 -15.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4098 -11.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7599 -11.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1723 -11.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5848 -11.1954 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.1724 -10.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0598 -11.1955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8224 -10.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0599 -8.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0599 -9.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6473 -10.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0599 -6.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6475 -7.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0600 -5.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6474 -6.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6475 -3.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0600 -4.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6475 -4.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0601 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6476 -1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0602 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6474 -9.0521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.8225 -9.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1223 -11.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 -9.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8849 -11.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2973 -11.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 -8.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2976 -9.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8851 -6.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2976 -7.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2977 -4.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8852 -5.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2977 -6.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8854 -4.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2978 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8854 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2974 -10.4811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1223 -10.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8848 -12.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0868 -19.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8492 -21.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8492 -19.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2618 -19.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8492 -22.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2617 -21.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8492 -24.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2617 -23.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2616 -26.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8491 -25.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2616 -24.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 -26.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2618 -20.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6296 -16.2068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0362 -16.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8612 -16.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6178 -17.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6058 -19.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5942 -20.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0125 -19.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5823 -21.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0007 -21.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9770 -24.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5704 -23.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9889 -22.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5587 -24.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9652 -25.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5468 -26.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0244 -18.3535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8493 -18.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7928 -17.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3745 -18.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5495 -18.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7810 -19.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7695 -20.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7578 -21.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3513 -21.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7462 -23.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3396 -22.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3163 -25.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7346 -24.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3279 -24.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 -26.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3046 -26.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7114 -27.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3628 -19.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5379 -19.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3004 -20.4765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5377 -22.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5378 -21.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1253 -20.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5376 -24.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1251 -23.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5376 -25.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1251 -24.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 -27.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5374 -26.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1249 -26.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5373 -28.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1249 -29.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5373 -29.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1252 -21.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4929 -17.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9113 -16.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3179 -17.6085 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.8996 -18.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4099 -9.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7599 -9.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5848 -9.7664 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.1725 -9.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1371 -19.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4871 -19.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8996 -19.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3121 -19.0340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.5850 -8.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1726 -7.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5852 -6.9086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2915 -15.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5771 -16.0015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0059 -16.0016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0057 -16.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2914 -17.2392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5769 -16.8265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0060 -15.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2915 -14.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7203 -14.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8627 -15.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2913 -18.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5771 -15.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4337 -15.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1482 -16.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8627 -14.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 11 9 1 0 0 0 0 9 7 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 7 8 1 1 0 0 0 9 1 1 6 0 0 0 11 10 1 6 0 0 0 11 14 1 0 0 0 0 14 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 6 0 0 0 4 2 1 6 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 25 22 1 0 0 0 0 22 20 1 0 0 0 0 20 18 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 20 21 1 1 0 0 0 22 23 1 6 0 0 0 25 24 1 6 0 0 0 25 28 1 0 0 0 0 28 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 6 0 0 0 17 8 1 6 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 30 19 1 6 0 0 0 31 36 1 6 0 0 0 33 37 1 1 0 0 0 35 38 1 6 0 0 0 34 39 1 1 0 0 0 40 39 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 21 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 66 1 6 0 0 0 52 51 1 0 0 0 0 52138 1 1 0 0 0 53 52 1 0 0 0 0 53121 1 6 0 0 0 51 54 1 0 0 0 0 54 67 1 1 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 53 56 1 0 0 0 0 56 65 1 1 0 0 0 57 64 1 1 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 6 0 0 0 59 60 1 0 0 0 0 59107 1 1 0 0 0 61 60 1 0 0 0 0 60 74 1 6 0 0 0 62 61 1 0 0 0 0 61 69 1 6 0 0 0 64 65 1 0 0 0 0 66172 1 0 0 0 0 67 68 1 0 0 0 0 69 72 1 0 0 0 0 72 70 2 0 0 0 0 72 71 1 0 0 0 0 72 73 1 0 0 0 0 74 78 1 0 0 0 0 78 75 2 0 0 0 0 80 76 1 0 0 0 0 76 89 1 0 0 0 0 89 77 1 0 0 0 0 77 78 1 0 0 0 0 82 79 1 0 0 0 0 79 80 1 0 0 0 0 81 82 1 0 0 0 0 85 81 1 0 0 0 0 86 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 87 86 1 0 0 0 0 87 88 1 0 0 0 0 89 90 1 6 0 0 0 94 91 2 0 0 0 0 96 92 1 0 0 0 0 92105 1 0 0 0 0 105 93 1 0 0 0 0 93 94 1 0 0 0 0 107 94 1 0 0 0 0 98 95 1 0 0 0 0 95 96 1 0 0 0 0 97 98 1 0 0 0 0 101 97 1 0 0 0 0 102 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 103102 1 0 0 0 0 103104 1 0 0 0 0 105106 1 1 0 0 0 111108 2 0 0 0 0 113109 1 0 0 0 0 109120 1 0 0 0 0 120110 1 0 0 0 0 110111 1 0 0 0 0 137111 1 0 0 0 0 115112 1 0 0 0 0 112113 1 0 0 0 0 114115 1 0 0 0 0 118114 1 0 0 0 0 119116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 121122 1 0 0 0 0 122123 2 0 0 0 0 124122 1 0 0 0 0 136124 1 0 0 0 0 127125 1 0 0 0 0 125136 1 0 0 0 0 129126 1 0 0 0 0 126127 1 0 0 0 0 128129 1 0 0 0 0 132128 1 0 0 0 0 133130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 134133 1 0 0 0 0 134135 1 0 0 0 0 136137 1 6 0 0 0 138139 1 0 0 0 0 139140 2 0 0 0 0 141139 1 0 0 0 0 153141 1 0 0 0 0 144142 1 0 0 0 0 142153 1 0 0 0 0 146143 1 0 0 0 0 143144 1 0 0 0 0 145146 1 0 0 0 0 149145 1 0 0 0 0 150147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 151150 1 0 0 0 0 151152 1 0 0 0 0 153154 1 1 0 0 0 154158 1 0 0 0 0 158155 2 0 0 0 0 160156 1 0 0 0 0 156169 1 0 0 0 0 169157 1 0 0 0 0 157158 1 0 0 0 0 162159 1 0 0 0 0 159160 1 0 0 0 0 161162 1 0 0 0 0 165161 1 0 0 0 0 166163 1 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 167166 1 0 0 0 0 167168 1 0 0 0 0 172170 2 0 0 0 0 172171 1 0 0 0 0 172173 1 0 0 0 0 174176 1 0 0 0 0 176175 2 0 0 0 0 176 73 1 0 0 0 0 176177 1 0 0 0 0 178181 1 0 0 0 0 181179 2 0 0 0 0 181180 1 0 0 0 0 181173 1 0 0 0 0 177182 1 0 0 0 0 182183 1 0 0 0 0 183184 1 0 0 0 0 186185 1 0 0 0 0 194186 1 0 0 0 0 186196 1 6 0 0 0 187185 1 0 0 0 0 187191 1 0 0 0 0 187188 1 0 0 0 0 189188 1 0 0 0 0 189195 1 1 0 0 0 190189 1 0 0 0 0 186190 1 0 0 0 0 190 2 1 1 0 0 0 191192 1 0 0 0 0 191193 2 0 0 0 0 194199 1 1 0 0 0 194198 1 0 0 0 0 198197 1 0 0 0 0 187 68 1 6 0 0 0 M END > CHEBI:84082 > alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) > A lipid A derivative that consists of a linear tetrasaccharide phosphate comprising an N-acetyl-α-D-glucosamine residue,an L-glycero-α-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-α-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1→2), (1→3), (1→5) sequence, with the Kdo residue at the reducing end connected via an α(2→6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsB mutant of the core oligosaccharide of Neisseria meningitidis. > 3 > alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) > 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-1-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranose > C128H240N5O58P5 > 2932.14270 > 2930.46724 > 0 > CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O > InChI=1S/C128H240N5O58P5/c1-8-14-20-26-32-38-39-45-51-57-63-69-100(148)175-89(67-61-55-49-43-36-30-24-18-12-5)77-102(150)180-118-105(133-98(146)76-88(66-60-54-48-42-35-29-23-17-11-4)174-99(147)68-62-56-50-44-37-31-25-19-13-6)122(170-83-95-107(152)117(179-101(149)75-87(140)65-59-53-47-41-34-28-22-16-10-3)104(124(177-95)189-196(168,169)191-194(164,165)173-73-71-130)132-97(145)74-86(139)64-58-52-46-40-33-27-21-15-9-2)178-96(116(118)187-195(166,167)190-192(159,160)161)84-171-128(127(157)158)78-90(141)114(115(186-128)93(144)81-136)183-125-111(156)119(109(154)112(181-125)91(142)79-134)184-126-121(185-123-103(131-85(7)138)108(153)106(151)94(82-137)176-123)120(188-193(162,163)172-72-70-129)110(155)113(182-126)92(143)80-135/h86-96,103-126,134-137,139-144,151-156H,8-84,129-130H2,1-7H3,(H,131,138)(H,132,145)(H,133,146)(H,157,158)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H2,159,160,161)/t86-,87-,88-,89-,90-,91+,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112-,113-,114-,115-,116-,117-,118-,119+,120+,121+,122-,123-,124-,125-,126-,128-/m1/s1 > HGWNVQHQMSOYHF-GSKFDPOASA-N > 24013955 $$$$