1076 -OEChem-10221913333D 34 33 0 1 0 0 0 0 0999 V2000 1.7932 1.1579 -0.6475 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 -3.2954 -0.3659 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 -1.1795 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 1.7169 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 0.9246 -0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -0.6684 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 -0.0605 0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1476 0.3701 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -1.1820 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -0.3044 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 0.7012 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 -2.0215 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9975 0.0377 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 1.6894 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.1138 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -1.3775 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -1.2453 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 0.4664 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 0.9439 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 1.0814 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -1.8591 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4028 -0.7672 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -0.8756 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 -1.0289 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 1.4129 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 1.2697 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -1.3962 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -2.5404 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 -2.4559 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 2.9575 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 1.2765 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 2.4312 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 1.9262 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9997 0.6004 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 15 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 1076 > 1 > 1 177 881 104 832 722 90 987 984 23 757 48 187 843 541 859 925 788 110 1004 19 874 159 1003 710 393 218 3 935 783 13 625 5 1001 239 16 709 680 70 844 474 21 913 616 74 999 118 986 178 342 704 18 79 300 864 957 456 185 546 442 905 768 296 392 8 4 53 894 71 477 694 945 270 67 593 2 45 256 528 358 736 868 989 41 250 303 761 138 643 221 120 839 972 35 165 779 524 166 729 17 32 335 911 581 463 352 686 865 340 895 129 106 695 126 897 954 28 75 86 31 735 454 141 398 158 49 676 30 869 426 299 62 728 439 235 234 836 280 85 651 805 724 117 9 194 188 52 130 112 47 812 331 176 322 580 217 29 63 365 586 588 960 72 620 259 399 592 57 14 784 705 553 672 145 858 696 754 835 204 34 621 931 856 44 509 826 94 254 996 537 381 164 571 131 24 87 33 949 636 493 123 156 742 215 95 46 107 179 169 879 550 139 973 7 604 281 408 233 20 89 113 227 838 252 559 441 136 202 111 697 518 42 231 685 237 830 469 135 626 6 313 297 223 292 334 124 149 244 671 162 428 10 534 266 > 14 1 -0.37 11 0.06 12 0.23 13 0.57 14 0.65 15 0.06 2 -0.41 29 0.18 3 -0.57 33 0.37 34 0.37 4 -0.57 5 -0.8 7 0.23 > 9 > 4 1 3 acceptor 1 5 donor 3 8 10 11 hydrophobe 4 1 6 7 9 hydrophobe > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000043400000001 > 21.2022 > 20.297 > 10912923 1 17775568633211829523 12616999 72 18341048596594271208 12730499 353 18339371867084302266 12916754 54 18340206289594640993 13533116 47 18342458119351907971 13955234 65 18342737425280645698 14178000 15 18271243803493183864 14178000 29 18126009265404612198 15477762 27 18341051796762079610 17834072 33 18413388756768057607 17844677 252 18337397028896127841 18186145 218 17894628124327922051 20369508 70 18114739309674173466 20388580 30 18198911318732247902 20612939 158 18410017602208300183 20645477 70 18408885113843153299 23081809 10 17989484105448636661 23402655 69 18411418432073540221 23532345 1 18335425689808574544 23557571 272 17676482826516744181 23559900 14 18341043026069648371 23598291 2 18128551370177867664 29717793 49 18271800169509471879 3071541 37 18410860984057439214 312423 11 18130236951578393481 3545911 37 18335987553404269177 42630746 31 18334009497320154802 5104073 3 18409731747129891523 5281201 14 18335419011155560893 59755656 215 18410016537816144260 6025842 7 18412265034219970518 633830 44 18187921755968410499 7364860 26 18341613698859187538 77779 3 18411136922921577611 81539 233 18261959647646221300 90127 26 17968100777135903969 > 299.67 12.16 2.81 0.92 19.7 1.41 0.02 -0.52 -2.08 -6.09 -0.62 -0.81 -0.2 -0.03 > 537.696 > 193.9 > 2 5 10 $$$$