56846680 -OEChem-04262402323D 47 50 0 1 0 0 0 0 0999 V2000 -4.1165 2.4362 -0.0611 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 1.1965 -1.6119 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 0.4517 0.4317 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -3.1031 -1.7511 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 -0.9352 -1.9143 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -2.0806 -2.3135 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -1.7379 3.9698 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -1.8150 -1.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 2.5404 0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 3.7354 0.7417 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 3.4354 0.4718 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 0.0147 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 1.4051 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 -0.8442 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 0.2345 -0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4935 0.2988 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.3718 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -0.8694 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 1.5611 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -0.6598 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 0.1679 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 2.6476 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -0.8635 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 2.1426 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 -1.9187 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 -0.8025 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 1.5568 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -2.9126 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -2.0055 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -1.7965 2.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -2.8518 2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 1.9658 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 1.9770 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -1.8769 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 -0.4670 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 0.0744 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -0.0528 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 -0.8116 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -1.6420 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 0.6400 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 0.7881 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -0.8062 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 4.6584 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 3.9664 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 0.0088 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 -3.7437 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -3.6253 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 18 2 0 0 0 0 9 17 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 43 1 0 0 0 0 11 24 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 45 1 0 0 0 0 28 31 2 0 0 0 0 28 46 1 0 0 0 0 30 31 1 0 0 0 0 31 47 1 0 0 0 0 M END > 56846680 > 0.8 > 1 3 2 4 > 33 1 -0.34 10 -0.45 11 -0.5 13 0.14 14 0.06 15 0.42 16 -0.12 17 0.03 18 0.49 19 -0.12 2 -0.34 22 0.49 23 -0.14 24 -0.04 25 -0.14 26 -0.15 27 1.16 28 -0.15 29 1.16 3 -0.34 30 0.19 31 -0.15 4 -0.34 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 5 -0.34 6 -0.34 7 -0.19 8 -0.57 9 -0.62 > 4.2 > 9 1 10 donor 1 11 donor 1 8 acceptor 3 12 20 21 hydrophobe 3 9 10 22 cation 5 10 11 19 22 24 rings 6 12 13 14 16 17 18 rings 6 23 25 26 28 30 31 rings 6 9 15 16 17 19 22 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0363695800000001 > 87.0908 > 47.501 > 10119406 146 18049459054413853446 10906281 52 18270137724871526700 11578080 2 17058639901207642129 12035758 1 18266763375013850753 12156800 1 17697272392321939731 12293681 4 18263932192944942827 12422481 6 18056228927615037667 12553582 1 17981337995117056006 12788726 201 18410851045292210824 13140716 1 18270123538409697840 13583140 156 16951147117892518096 14790565 3 18056767524566352609 14844126 61 18412256251592118394 16945 1 18343017748842162820 17492 54 18340474570147333045 20567600 347 17974300823930061497 20600515 1 15652388834544497159 20905425 154 17181939847863203700 23419403 2 17321823501073128399 23558518 356 18191581054745239285 23559900 14 18413668024733594872 3380486 145 18129963255067160378 3383291 50 17977393737545198834 35225 105 17460912593928470331 394222 165 17755570547747673065 404807 14 15759658842761381254 404807 78 17240770631886040283 4340502 62 17459762427925871097 469060 322 18058454385888075894 57527295 17 17972574839709223070 59755656 520 17676774180377002154 70251023 43 17908416205745314631 9709674 26 18272377417398764492 9981440 41 18270119007598813754 > 566.24 6.86 4.02 2.24 8.8 1.51 1.06 0.78 -1.45 -3.71 1.08 -1.14 -2.44 0.35 > 1264.48 > 302.8 > 2 5 10 $$$$