444205
  -OEChem-04162419433D

 29 29  0     1  0  0  0  0  0999 V2000
    1.2220   -1.3505    0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    2.3728    0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    2.1533   -0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.7956   -0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -1.1055    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.1102   -0.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.2509   -0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7907    0.0063    0.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4969    1.0629    0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0665   -0.2685   -0.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0863   -1.2520   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -0.5498    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -0.4577    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -0.1767   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    1.4920   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -0.0668    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    1.1065    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.2705   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -2.1451   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -1.2775   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -0.6158    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.2146    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.5805   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    3.1401    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    2.1356    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -2.4703    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169   -0.7468   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112    0.8904   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   -0.4705   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444205

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
17
15
2
6
14
9
16
7
3
12
8
5
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.57
14 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.73
7 0.28
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0006C72D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.466

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.761

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410008840670279817
10219947 1 18272089413480828903
10980938 120 18268148840952741172
11471102 20 18410006654368337357
11543360 7 15936705825437790062
12032990 46 18410015420465471886
124424 183 18260827090434815079
13380535 21 18120382217905873542
13571099 22 18409164441583817517
14251717 144 18341606053511497623
14252887 29 18130794438402440430
14325111 11 18337109089682283413
15219456 202 18187365493030765907
16945 1 18413111649625413422
18175812 5 18113898294974012887
18186145 218 17675919906881015125
200 152 18131342017210838687
20201158 50 18334293150156774211
20645477 70 18410287038724327639
20871998 184 17986949648808992236
20871998 22 18129108831252846358
21501925 9 18412537713161369272
221490 88 18192433193621231587
23402539 116 18271515399760446006
23463225 33 18412545426753808284
2748010 2 18194969771146090894
63268167 104 18270120252738208209
7364860 26 18342455997807115512
77492 1 17489313031198263659
8809292 202 18114186345556346187

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
6.77
1.93
0.76
3.44
0.87
-0.05
-2.69
0.32
-1.33
-0.1
0.4
-0.07
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.584

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$