Marvin 05161214142D 223223 0 0 1 0 999 V2000 3.1528 -21.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -20.6216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 -21.8591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7239 -21.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 -22.6841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -21.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -21.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -19.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -18.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -20.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -18.9715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -18.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -16.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -18.1465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7239 -18.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -17.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 -17.7340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2963 -16.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 -16.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 -17.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -16.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 -15.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 -15.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 -14.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4397 -15.6715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -14.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -15.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 -14.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4397 -14.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 -13.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5832 -12.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5832 -11.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2977 -13.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0121 -11.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0121 -12.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7266 -11.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2976 -11.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4410 -10.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7266 -10.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4410 -9.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1555 -10.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8700 -9.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5845 -9.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8700 -10.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1555 -9.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2989 -7.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2989 -7.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5845 -8.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0134 -8.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4424 -8.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1569 -7.8340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7279 -7.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4424 -9.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 -9.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 -8.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5858 -9.4840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1569 -9.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3003 -10.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5858 -10.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3003 -11.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 -10.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0147 -10.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 -11.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7293 -10.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7239 -20.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -17.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 -16.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7293 -11.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4438 -11.9590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7293 -13.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7293 -14.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4438 -12.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0149 -12.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0148 -15.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0148 -14.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3003 -15.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7293 -15.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4437 -16.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7293 -16.4964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4437 -17.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0148 -16.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3003 -16.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1582 -16.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1582 -18.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8727 -19.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1582 -18.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4437 -19.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5871 -20.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5871 -21.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8727 -20.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3016 -20.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3016 -22.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 -23.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3016 -21.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5871 -23.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7305 -24.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 -23.9216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7305 -25.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3016 -24.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4450 -23.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5871 -23.9216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.4450 -26.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4450 -25.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1595 -26.8091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7306 -26.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 -28.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 -28.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1595 -27.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5884 -27.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8739 -30.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3028 -30.5216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5884 -29.2841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5884 -30.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3029 -28.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0173 -29.2841 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.0173 -31.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3028 -31.3466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0173 -32.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5884 -31.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 -31.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7318 -31.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7319 -33.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4464 -34.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7318 -32.9966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4463 -32.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0174 -34.2342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3029 -35.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0174 -35.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3029 -36.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5885 -35.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1595 -35.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4450 -35.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 -35.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8740 -36.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5885 -36.7093 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.1595 -34.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0161 -35.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3016 -35.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7306 -35.0592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7306 -34.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4450 -33.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 -36.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5871 -36.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8727 -36.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3016 -36.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5871 -35.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1582 -37.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4437 -37.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8727 -37.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1582 -38.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7293 -38.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0148 -39.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4437 -39.1842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4437 -40.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7293 -37.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5859 -39.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3003 -38.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 -38.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5859 -40.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1570 -40.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8714 -40.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4424 -40.4217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1570 -39.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7280 -39.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0135 -38.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7280 -40.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0135 -40.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4425 -38.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0135 -41.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2990 -37.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2990 -36.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0135 -37.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5845 -37.9466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1557 -37.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4411 -37.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8701 -37.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1557 -38.7716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7267 -38.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0122 -39.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4412 -39.1841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4412 -40.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7267 -37.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2977 -37.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5833 -37.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2977 -38.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0123 -37.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8688 -36.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8688 -35.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5833 -36.7091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2978 -36.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 -36.7091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7254 -36.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4398 -36.2966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4397 -35.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 -37.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0149 -11.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4438 -10.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1582 -10.7214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.5858 -16.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8713 -16.4964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5858 -17.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1608 -32.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8752 -32.5842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1607 -33.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1582 -40.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8726 -40.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1581 -41.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7267 -40.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0123 -36.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 -35.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -35.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -34.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 -34.7818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 -34.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -36.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 -36.7093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8675 -36.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0109 -36.2968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 -37.5343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0109 -37.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -37.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 -38.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -35.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 4 6 1 0 0 0 0 7 1 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 16 1 0 0 0 0 14 11 1 1 0 0 0 16 13 2 0 0 0 0 16 14 1 0 0 0 0 17 14 1 0 0 0 0 17 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 12 1 0 0 0 0 21 18 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 19 1 0 0 0 0 25 22 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 25 1 0 0 0 0 29 26 2 0 0 0 0 30 31 1 0 0 0 0 30 28 1 0 0 0 0 31 32 2 0 0 0 0 33 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 33 1 0 0 0 0 37 34 2 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 36 1 0 0 0 0 41 38 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 41 1 0 0 0 0 45 42 2 0 0 0 0 46 48 1 0 0 0 0 46 47 2 0 0 0 0 48 43 1 0 0 0 0 49 46 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 49 1 0 0 0 0 53 50 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 55 51 1 0 0 0 0 57 54 2 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 59 61 1 0 0 0 0 59 56 1 6 0 0 0 62 58 1 0 0 0 0 61 63 1 0 0 0 0 64 62 1 1 0 0 0 4 65 1 0 0 0 0 15 66 1 0 0 0 0 17 67 1 6 0 0 0 68 64 1 0 0 0 0 69 68 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 69 1 0 0 0 0 73 70 2 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 75 71 1 0 0 0 0 77 74 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 79 77 1 6 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 83 78 2 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 80 1 0 0 0 0 87 84 2 0 0 0 0 88 90 1 0 0 0 0 88 89 1 0 0 0 0 90 85 1 0 0 0 0 91 88 2 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 89 1 0 0 0 0 95 92 2 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 97 99 1 0 0 0 0 97 93 1 6 0 0 0 100 96 2 0 0 0 0 99101 1 0 0 0 0 102103 1 0 0 0 0 102104 1 0 0 0 0 103 98 1 0 0 0 0 105102 2 0 0 0 0 106107 1 0 0 0 0 106108 1 0 0 0 0 108104 1 0 0 0 0 109106 2 0 0 0 0 110113 2 0 0 0 0 112107 1 1 0 0 0 113111 1 0 0 0 0 113112 1 0 0 0 0 114112 1 0 0 0 0 114115 1 0 0 0 0 116117 1 0 0 0 0 116118 1 0 0 0 0 117111 1 6 0 0 0 117119 1 0 0 0 0 119120 1 0 0 0 0 121116 2 0 0 0 0 122123 2 0 0 0 0 122124 1 0 0 0 0 124118 1 1 0 0 0 124125 1 0 0 0 0 126122 1 0 0 0 0 127128 1 0 0 0 0 127129 2 0 0 0 0 128126 1 0 0 0 0 130127 1 0 0 0 0 131133 1 0 0 0 0 131132 1 0 0 0 0 133134 1 0 0 0 0 133130 1 1 0 0 0 134135 1 0 0 0 0 136131 2 0 0 0 0 137138 2 0 0 0 0 137139 1 0 0 0 0 139140 1 0 0 0 0 139132 1 6 0 0 0 140141 1 0 0 0 0 142137 1 0 0 0 0 143144 1 0 0 0 0 143145 1 0 0 0 0 145142 1 0 0 0 0 146143 2 0 0 0 0 147148 2 0 0 0 0 147149 1 0 0 0 0 144149 1 0 0 0 0 150147 1 0 0 0 0 151152 1 0 0 0 0 151153 1 0 0 0 0 153154 1 0 0 0 0 153150 1 1 0 0 0 155151 2 0 0 0 0 156157 1 0 0 0 0 156158 2 0 0 0 0 157152 1 0 0 0 0 159156 1 0 0 0 0 160161 1 0 0 0 0 160162 1 0 0 0 0 161159 1 0 0 0 0 163160 2 0 0 0 0 164165 1 0 0 0 0 164166 1 0 0 0 0 166167 1 0 0 0 0 166162 1 1 0 0 0 168164 2 0 0 0 0 167169 1 0 0 0 0 170172 1 0 0 0 0 170171 2 0 0 0 0 172165 1 0 0 0 0 173170 1 0 0 0 0 174175 2 0 0 0 0 174176 1 0 0 0 0 177174 1 0 0 0 0 176173 1 0 0 0 0 178179 1 0 0 0 0 178180 1 0 0 0 0 180177 1 1 0 0 0 180181 1 0 0 0 0 182178 2 0 0 0 0 183185 1 0 0 0 0 183184 1 0 0 0 0 185179 1 0 0 0 0 186183 2 0 0 0 0 187188 2 0 0 0 0 187189 1 0 0 0 0 189184 1 6 0 0 0 189190 1 0 0 0 0 191187 1 0 0 0 0 192193 1 0 0 0 0 192218 1 0 0 0 0 193194 1 0 0 0 0 193191 1 6 0 0 0 195192 2 0 0 0 0 68196 2 0 0 0 0 64197 1 0 0 0 0 197198 1 0 0 0 0 82199 1 0 0 0 0 199200 1 0 0 0 0 199201 2 0 0 0 0 203202 1 0 0 0 0 204202 2 0 0 0 0 125202 1 0 0 0 0 206205 1 0 0 0 0 207205 2 0 0 0 0 154205 1 0 0 0 0 181208 1 0 0 0 0 190209 1 0 0 0 0 211210 2 0 0 0 0 212210 1 0 0 0 0 213211 1 0 0 0 0 214212 2 0 0 0 0 214213 1 0 0 0 0 194210 1 0 0 0 0 215216 1 0 0 0 0 215217 1 0 0 0 0 216218 1 1 0 0 0 216219 1 0 0 0 0 219220 1 0 0 0 0 219221 1 6 0 0 0 220222 1 0 0 0 0 223215 2 0 0 0 0 M END > CHEBI:64624 > microcin B17 > A 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence. > 3 > VGIGGGGGGGGGGSCGGQGGGCGGCSNGCSGGNGGSGGSGSHI; Val-Gly-Ile-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Ser-Cys-Gly-Gly-Gln-Gly-Gly-Gly-Cys-Gly-Gly-Cys-Ser-Asn-Gly-Cys-Ser-Gly-Gly-Asn-Gly-Gly-Ser-Gly-Gly-Ser-Gly-Ser-His-Ile > L-valylglycyl-L-isoleucylglycylglycylglycylglycylglycylglycylglycylglycylglycylglycyl-L-seryl-L-cysteinylglycylglycyl-L-glutaminylglycylglycylglycyl-L-cysteinylglycylglycyl-L-cysteinyl-L-seryl-L-asparaginylglycyl-L-cysteinyl-L-serylglycylglycyl-L-asparaginylglycylglycyl-L-serylglycylglycyl-L-serylglycyl-L-seryl-L-histidyl-L-isoleucine > C118H188N48O53S4 > 3255.30500 > 3253.23742 > 0 > CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(O)=O > InChI=1S/C118H188N48O53S4/c1-7-53(5)100(165-98(201)40-148-116(216)99(122)52(3)4)117(217)149-30-88(191)132-21-79(182)129-19-77(180)127-17-75(178)125-15-73(176)124-16-74(177)126-18-76(179)128-20-78(181)130-22-80(183)133-35-93(196)155-64(45-171)112(212)164-67(48-221)109(209)145-29-87(190)135-31-89(192)151-56(9-10-70(119)173)102(202)140-24-82(185)131-23-81(184)134-36-94(197)157-66(47-220)108(208)144-28-86(189)139-37-95(198)158-69(50-223)115(215)163-65(46-172)113(213)161-59(13-72(121)175)104(204)146-39-97(200)159-68(49-222)114(214)162-62(43-169)107(207)143-27-85(188)136-32-90(193)152-58(12-71(120)174)103(203)141-25-83(186)137-33-91(194)153-60(41-167)105(205)142-26-84(187)138-34-92(195)154-61(42-168)106(206)147-38-96(199)156-63(44-170)111(211)160-57(11-55-14-123-51-150-55)110(210)166-101(118(218)219)54(6)8-2/h14,51-54,56-69,99-101,167-172,220-223H,7-13,15-50,122H2,1-6H3,(H2,119,173)(H2,120,174)(H2,121,175)(H,123,150)(H,124,176)(H,125,178)(H,126,177)(H,127,180)(H,128,179)(H,129,182)(H,130,181)(H,131,185)(H,132,191)(H,133,183)(H,134,184)(H,135,190)(H,136,188)(H,137,186)(H,138,187)(H,139,189)(H,140,202)(H,141,203)(H,142,205)(H,143,207)(H,144,208)(H,145,209)(H,146,204)(H,147,206)(H,148,216)(H,149,217)(H,151,192)(H,152,193)(H,153,194)(H,154,195)(H,155,196)(H,156,199)(H,157,197)(H,158,198)(H,159,200)(H,160,211)(H,161,213)(H,162,214)(H,163,215)(H,164,212)(H,165,201)(H,166,210)(H,218,219)/t53-,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,99-,100-,101-/m0/s1 > DPWKTZRJGMZNFS-IGRUFWJISA-N > 21321681 > 11222617; 11571616; 21235262; 21429787; 21628468; 2989247; 2993228; 3034869; 3086495; 3329729; 3519858; 8183941; 8895467 $$$$