72676557 -OEChem-05142409283D 72 76 0 1 0 0 0 0 0999 V2000 -5.0719 -0.6373 2.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -3.7815 0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 6.0206 -0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8094 -0.8171 0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 -0.9730 -0.6459 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 -1.5032 0.8065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 2.2119 0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 -2.5050 -0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -0.7280 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 -1.3414 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 -0.8588 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 0.7139 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -1.6114 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 0.8840 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -0.1615 0.8853 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2770 1.9684 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -2.0991 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 2.8966 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 0.0554 2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 -2.6752 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 2.4414 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 -1.7581 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 2.8194 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 4.2612 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 3.8041 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 4.6993 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 -2.2285 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -0.9715 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 -3.6071 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 -1.9126 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9196 -0.6556 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1213 -3.8052 -2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -1.1262 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 6.8873 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 -2.5749 -2.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3537 -1.3313 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -0.8526 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 -2.4173 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 -1.7418 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 0.0019 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -2.6520 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -1.2771 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -0.1000 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 -2.3706 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -3.0081 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 1.1058 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 -0.3213 3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 1.7718 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 3.3152 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8995 3.5463 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5764 2.0688 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 4.9155 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 4.1586 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 -1.6228 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 -0.4968 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 -2.8419 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -0.5987 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3390 -3.3890 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 -4.5247 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -2.3106 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -0.0422 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 -4.0565 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7349 -4.6550 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 7.8978 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 6.9202 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 6.6341 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 -2.2852 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 -1.7229 -2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 -2.7842 -3.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3920 -0.9888 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3779 -2.4264 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8338 -0.9289 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 55 1 0 0 0 0 2 20 2 0 0 0 0 3 26 1 0 0 0 0 3 34 1 0 0 0 0 4 33 1 0 0 0 0 4 36 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 72676557 > 1 > 4 15 57 6 54 40 47 50 23 31 56 35 1 58 52 25 24 39 60 16 10 22 29 49 27 59 9 26 48 42 11 30 20 55 38 45 36 37 2 41 34 13 51 33 21 7 43 28 18 53 46 32 12 17 44 14 8 3 19 5 > 42 1 -0.68 10 0.21 11 0.21 12 -0.16 13 0.3 14 -0.33 15 0.48 17 0.41 18 -0.15 19 0.28 2 -0.57 20 0.69 21 -0.15 22 -0.14 23 0.26 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.3 3 -0.36 30 -0.15 31 -0.15 33 0.08 34 0.28 36 0.28 4 -0.36 48 0.15 5 -0.69 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 6 -0.66 60 0.15 61 0.15 7 0.05 8 -0.73 9 0.16 > 10.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 cation 1 7 cation 1 8 donor 4 5 9 10 11 rings 5 7 12 14 16 18 rings 6 16 18 21 24 25 26 rings 6 22 27 28 30 31 33 rings 6 6 9 12 13 14 15 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F4CD00000004 > 108.0437 > 71.23 > 10290309 65 17906743501088752082 10319926 262 18048032970784679546 10411042 1 18337392741806889346 11135926 11 17690848182847661935 11297010 23 16391260068362804789 12788726 201 18043837328321487754 13140716 1 18117861931440122169 13540713 5 17913792762740859323 13757389 114 18268436720042571685 13782708 43 17631744768684678750 14068700 675 18130502045998918351 14394314 77 18408890607681500827 14508225 48 18338790217223296615 14790565 3 17615982005988878488 14844126 61 18261682454150778456 15183329 4 10303812052191928850 15198563 99 18411976936313778998 15876981 60 18261397728289805222 16087824 20 18265335002974735545 16664035 7 18339629123848525032 16992727 255 18043235869902151637 17686467 74 18200025278904477138 21796203 349 17757881927468761905 21927370 108 18410302431771533155 23559900 14 18120370123231047723 255183 313 18054807100076265057 3380486 145 18266195962642149427 3504750 166 18117832214872773722 376196 1 16964080398075628593 3882209 13 18338783619842248260 4015057 19 18189340237052010939 4280585 95 18411976983769739767 469060 322 18272652346170557255 57527293 21 18129955481256073406 5969126 39 18342730832163299006 6700243 42 17913804706654383630 9981440 41 17541949688913971400 > 697.46 14.92 7.82 1.71 28.94 15.68 -0.25 -19.34 0.53 -8.39 -3.54 -2.09 -1.4 -2.7 > 1501.923 > 388 > 2 5 10 $$$$