44566248
  -OEChem-05112402453D

 39 42  0     1  0  0  0  0  0999 V2000
    2.6448   -2.8464    0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.4443    2.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.0287   -0.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239    2.4411    0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873    0.5775   -0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835   -3.0863   -1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    2.0175    0.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -2.3360   -0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -1.4461    0.4998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2576   -1.6147    0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0237   -0.4599    1.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2673   -0.0282    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.8813    0.3852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1263    1.0048    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.1278    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -0.9652   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -2.2232   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    1.3135    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -0.8751   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    1.3725    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    0.3097   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    1.6161   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.9305    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552    1.7045   -2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -1.7688    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -1.6792   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -0.6371    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    1.6988    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    2.0073   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -3.2005   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    2.1706    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -2.9401    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.2688    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.7002   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9698    1.9620    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541    2.5773   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    2.3173   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    2.1738   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    0.7015   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44566248

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
10 0.28
11 0.28
12 -0.17
13 0.42
14 -0.29
15 0.03
16 0.09
17 0.54
18 -0.15
19 -0.15
2 -0.68
20 0.08
21 0.08
22 0.66
23 0.56
24 0.06
29 0.15
3 -0.43
30 0.37
31 0.15
32 0.4
33 0.4
34 0.15
4 -0.36
5 -0.36
6 -0.57
7 -0.57
8 -0.73
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 4 5 20 21 23 rings
6 15 16 18 19 20 21 rings
6 8 9 12 15 16 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02A806E800000001

> <PUBCHEM_MMFF94_ENERGY>
58.8164

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.185

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15792879856739323038
10382601 240 17603580829529565040
10498660 4 18343304781559418768
10670039 82 18341338803361496060
10759866 29 18408605846474130778
10906281 52 18341340981837888025
11640471 11 18260552263845744436
12173636 292 18201705233596755215
12236239 1 18260826016202439224
12390115 104 18059308599528197209
12553582 1 17838039765334734207
12644460 14 17968095279224064570
12788726 201 18119238717429651195
13140716 1 18269542863052412675
13540713 5 18337655490884808650
13583140 156 17530965830330724929
13828863 39 15070621719209014100
14178342 30 18125693894092087290
14251764 38 17827347783764723157
14739800 52 18200575000179246608
14790565 3 18341900649492400409
14840074 17 17676779754643705780
15196674 1 18341326704807232011
15342168 16 17604155916738935364
15842332 3 18189876751666419546
16752209 62 18129934710429973495
16945 1 18199735002790475907
1813 80 17752471072299396658
20715895 44 17689424993863759713
20739085 24 17822291249930763116
21033650 10 16486982739128065569
21756936 100 17968950832662652760
2255824 54 18189050902554355930
22620623 9 17488738029329701383
23366157 5 18050291358529505399
23557571 272 17201905145167539258
23558518 356 17683811286501748708
23559900 14 17987520299428357014
25147074 1 18263346105796911202
3472631 163 18339647844719723884
34934 24 18334575767352159944
350125 39 18196088846144223880
38570 142 18114762481291098140
4340502 62 17022908955902100985
44154327 71 18411136887870918137
474 4 17894915156712849220
5048184 11 18411138051807100832
5104073 3 18337671919619240481
6034566 193 17387995302357458156
633830 44 18114461163249338907
7808743 9 18341611563638105088
9999458 23 18115873992488462118

> <PUBCHEM_SHAPE_MULTIPOLES>
447.84
10.47
2.94
1.32
0.4
1.4
-0.05
-8.64
-1.95
-0.05
-0.5
-1.71
0.08
-2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.75

> <PUBCHEM_SHAPE_VOLUME>
236.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$