94138 -OEChem-10101915333D 64 64 0 1 0 0 0 0 0999 V2000 -2.7518 1.7242 -0.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 1.7172 0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 0.5174 -0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5579 0.5153 0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8027 -0.0466 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.0510 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -1.3921 1.0101 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5463 -1.4067 -1.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8798 0.8352 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 0.8143 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 -2.4879 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -2.4950 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 -1.8714 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -1.8863 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 1.7225 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 1.7190 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 1.3984 -2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 1.3790 2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -3.7855 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 -3.8034 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 2.9297 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 2.9280 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 0.5136 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 0.5118 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -0.2091 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 -0.2079 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 -0.1788 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 0.6947 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -0.1699 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 0.6827 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 -1.2055 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -1.2343 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4578 1.5556 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 -0.0701 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 1.5270 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 -0.0994 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -2.7099 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 -2.1219 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -2.7026 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -2.1293 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 2.6170 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 2.6123 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 -2.1690 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0703 -1.0767 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 -2.7241 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 -2.1704 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0594 -1.0965 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -2.7481 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 2.3668 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 0.7118 -3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 1.5449 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 2.3545 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 0.7002 3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6871 1.5114 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 -4.3105 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 -3.5947 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -4.4565 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 -4.3274 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -3.6272 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -4.4690 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 3.8790 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 3.8753 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 -0.4555 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 -0.4579 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 M END > 94138 > 1.4 > 1 46 23 39 2 20 16 31 11 29 10 50 42 34 13 26 27 9 49 25 4 43 47 14 36 30 32 51 41 48 21 37 7 35 15 44 6 45 33 22 19 17 38 18 40 12 24 8 28 3 5 > 16 1 -0.87 15 0.1 16 0.1 2 -0.87 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.37 4 0.37 41 0.4 42 0.4 61 0.15 62 0.15 63 0.15 64 0.15 > 12 > 11 1 1 cation 1 1 donor 1 13 hydrophobe 1 14 hydrophobe 1 17 hydrophobe 1 18 hydrophobe 1 19 hydrophobe 1 2 cation 1 2 donor 1 20 hydrophobe 6 15 16 21 22 23 24 rings > 24 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 00016FBA00000001 > 63.53 > 55.825 > 10912923 1 15770053947274143340 10928967 22 18338535082812046375 11796584 16 17895183385731045880 12390115 104 10591219001255144769 12596602 18 16773245118114967722 12616971 3 14779540154165377517 12623949 98 17755883144378982203 12892183 10 17632301206602106360 13255334 9 18412268337091863078 1361 87 18269287763459434638 13911882 115 18272649061094958200 14910302 57 18041551421671365012 14950920 106 17632028484794878635 15510800 12 18410851062082066447 19958102 18 17971740078655896405 20715895 44 9006785228853325398 21315764 119 17532937086600525527 22849339 104 17676488341987812227 23559900 14 18335700495028264996 23572383 38 18338221721997311718 3089732 80 18410022026104360010 312425 54 17988657310726629667 316301 35 18339080389772597178 32027 91 18268424634078564138 325973 47 17619072724516226111 4073 2 18412261718758562040 44062 13 18040994055792619453 44317340 157 12757149086951101673 5104073 3 18059294245336148168 613672 6 18338785771473494957 7808743 9 9149726194708995862 8863177 126 18343027679313115574 > 483.95 14.41 4.27 1.98 0.12 3.21 0 9.97 0.06 0 -0.02 -0.01 0.16 4.57 > 941.786 > 293.4 > 2 5 10 $$$$