3358247 -OEChem-04262419593D 51 53 0 0 0 0 0 0 0999 V2000 2.1593 -0.3616 -0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 0.7758 -2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 1.1727 -0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 1.4969 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 -1.4013 -1.6899 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 -0.4156 0.9120 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 -1.3270 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 -0.3666 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.2687 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 -2.5600 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8603 -0.5854 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 1.9465 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 0.7829 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 2.3265 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.8407 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 0.4112 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 -2.2873 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -1.7794 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 3.6933 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 2.6914 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 -0.0463 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 4.5440 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 4.0430 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -3.6508 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -2.6630 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 -4.5212 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -4.0281 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 -1.6607 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 -0.9070 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7882 0.4311 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 0.8595 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.5003 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 -3.0792 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1713 -3.2648 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 -2.3036 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6627 -0.3437 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0889 0.3431 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7615 -1.2083 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 2.1451 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 2.3587 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 2.7045 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 0.5171 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 4.1290 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 2.3126 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 -1.7694 -2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 5.5966 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 4.7054 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 -4.0418 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 -2.2934 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 -5.5832 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 -4.7066 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 5 45 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 3358247 > 1 > 1 3 48 15 19 29 62 61 55 35 20 45 67 26 37 4 30 54 12 70 56 47 39 6 16 11 69 13 21 34 49 8 68 52 14 51 71 38 57 22 59 10 27 24 65 7 5 64 33 41 50 40 60 32 18 31 43 28 2 9 44 17 66 23 58 36 63 25 53 42 46 > 34 1 -0.57 12 0.43 13 0.57 14 0.1 15 0.09 16 0.36 17 0.12 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 0.63 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.73 39 0.37 4 -0.87 42 0.4 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.63 9 0.3 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 3 7 10 11 hydrophobe 6 14 15 19 20 22 23 rings 6 17 18 24 25 26 27 rings 6 5 6 16 17 18 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 00333E2700000001 > 76.7601 > 55.851 > 10391435 84 18337096939916167922 10928967 22 17982460587699296758 11036077 51 18266179439702624897 12107183 9 17981913018582905755 12788726 201 18340473488031514009 12969540 37 17255969390520476707 14150023 24 17979074877675247113 14659021 117 18339911658732319072 14844126 61 18410015424696837473 14866123 147 18411423921347609091 15250474 111 18261663763429253610 15439362 3 17183342820891601525 15728490 83 18333455348072111698 18927931 339 18272091595767151948 20775530 9 17969213606792834570 21133410 171 17617038885908677994 21133410 52 16545500196111576604 21133410 58 17693924598908204615 23466295 7 18334859463043097521 3383291 50 18339925922672091611 395649 100 18335420146229921034 4073 2 18339924815135076898 445580 42 18408604742667399264 44802255 64 17604988109459998309 484985 159 18407759240006580419 508706 21 18272375218259445062 5309563 4 18124319573166294655 5364581 5 18129645492503292408 58260988 521 18113912524955226825 58260988 647 17910374415445094063 613672 6 18051106366790452674 6431902 208 18410009979485992182 70251023 43 17834106825337597059 7970288 3 18123190375036077890 9981440 41 17988359243927101751 > 523.98 13.67 6.51 1.36 43.05 0.2 0.35 9.47 -0.51 -10.45 -2.19 -1.56 0.7 -0.07 > 1112.144 > 290.5 > 2 5 10 $$$$