68116592 -OEChem-04232417103D 52 53 0 1 0 0 0 0 0999 V2000 -3.6297 -0.7406 1.7768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -3.2498 0.3072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 -2.2883 -0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 1.8579 1.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -1.8055 -1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 -2.8134 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 2.1771 0.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 0.6241 -0.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 1.7687 -2.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 1.1084 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 -0.2503 0.7854 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7534 -0.1797 0.7163 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0687 0.7433 1.1016 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3333 -1.6061 0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3527 -1.1006 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 0.0154 -0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6383 -0.9745 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 1.7389 2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 2.1598 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -2.1322 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -1.5890 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -2.4639 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 0.9579 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 1.7488 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 2.3987 -1.5551 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5889 3.8951 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -0.8262 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 0.2810 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 0.0414 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 -0.5697 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 2.0220 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 1.0436 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 2.6492 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 1.7198 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 2.7090 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 2.9217 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 0.3333 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -1.0981 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -3.4811 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -1.9990 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 -2.6372 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 1.5697 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 0.3860 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 1.6276 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 1.5312 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 -2.4976 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 2.2485 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 4.1053 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 4.3811 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 4.3669 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 0.7876 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 2.1995 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 45 1 0 0 0 0 5 17 1 0 0 0 0 5 46 1 0 0 0 0 6 20 2 0 0 0 0 7 24 2 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 37 1 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 68116592 > 0.8 > 2 5 3 8 6 1 4 7 > 25 1 -0.29 11 0.14 12 0.3 13 0.28 14 0.28 15 -0.12 16 0.14 17 -0.06 2 -0.29 20 0.71 21 0.58 24 0.57 25 0.33 3 -0.43 37 0.37 4 -0.68 45 0.4 46 0.45 5 -0.53 51 0.36 52 0.36 6 -0.57 7 -0.57 8 -0.73 9 -0.99 > 5.2 > 11 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 3 10 18 19 hydrophobe 6 10 11 13 15 16 17 rings 6 3 11 12 14 15 20 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 10 > 040F607000000002 > 81.6095 > 55.839 > 10165383 225 17685240286508753197 10863032 1 17968378927443878466 11595378 159 17531254962711794153 11640471 11 16370724803254540621 12156800 1 15251772860822503673 12403259 226 18271251619949034070 12403814 3 18196086879265337418 12716301 132 18261095362196677233 12730499 353 17829610553167507333 12788726 201 17895473759916533673 13140716 1 18201165338996526746 13149001 5 17979930310437194975 13294875 104 17610895695146928730 14713325 29 18190198913084427564 14955137 171 16967759922085049921 16752209 62 17896299459132062219 16945 1 18261396714519598834 17357779 13 18267855259011849631 17876694 64 17095533932410411015 1813 80 17971484133127861683 20600515 1 17532654752978637907 20691752 17 18190473842204152595 20739085 24 17906199564997891507 21285901 2 18339084912014515887 21330990 113 18200328734932574891 22182313 1 18272088310101339268 22907989 373 18334293214375685885 23419403 2 18053687796891178159 23493267 7 18261118448352677250 23526113 38 18054790576672457814 23557571 272 18335429018714469791 23559900 14 18125446307267613566 238 59 18058428946616868517 25 1 18126848183748443768 2748010 2 18272091582724052466 3052486 1 17821446841979988237 350125 39 18200609101939462048 35225 105 17679269006340414415 3524813 1 18271535281016047770 58260988 393 16950854703348969085 81228 2 18261684778113031851 9862522 239 18127952295639583104 > 499.5 6.56 4.08 2 2.19 1.62 0.17 0.47 -0.24 -4.11 -1.65 0.15 0.27 2.63 > 1019.351 > 289 > 2 5 10 $$$$