54703730
  -OEChem-05042419143D

 49 51  0     0  0  0  0  0  0999 V2000
   -4.4240    0.4033   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.1745    0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -2.4744    0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -2.3367   -1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -0.3755   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    2.0971    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    1.8628   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.5510   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.9757    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -0.6703   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    0.4922   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -0.8439   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -1.1704   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -1.3411   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493    0.7651    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -1.2206    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -0.6304   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.3837    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -0.7935   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    3.3940    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    2.9663    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -1.8912   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    4.4709    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    4.2576    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546    0.9268    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -3.7906    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950   -4.3128    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600   -1.3724    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -0.9454   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -2.3538   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    1.4658   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    1.0463    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -1.3881    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.3347   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.6774    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   -0.6230   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    3.5846    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    2.8449   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    5.4745    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    5.0954    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    0.2680    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    0.6887   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.9584    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -0.5245   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248   -3.7527   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -4.4506   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -5.3195    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -3.6530    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -4.3393    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 44  1  0  0  0  0
  2  9  2  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  3  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 25  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703730

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 0.14
11 0.05
12 -0.14
13 0.03
14 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.71
23 -0.15
24 -0.15
26 0.28
3 -0.43
30 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
44 0.45
5 0.01
6 0.09
7 0.03
8 0.01
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 4 acceptor
6 12 13 16 17 18 19 rings
6 5 6 7 8 9 11 rings
6 6 7 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0342B67200000001

> <PUBCHEM_MMFF94_ENERGY>
80.9974

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198324179945028786
10411042 1 18195526119819726535
10675989 125 17189818948526288328
10906281 52 18201724994688802981
1100329 8 18409451401840433065
12107183 9 17760639275510082042
12173636 292 17979918207409369565
12236239 1 18040998380750937382
12788726 201 18337660933067042427
13140716 1 18339083786843438139
13631057 29 18042401490426634490
138480 1 16105015389178520007
13965767 371 17393894955382185484
14363568 33 17838337737148531520
14739800 52 18339624661234813792
14790565 3 17551518734300350881
14844126 61 18409448119874204147
15131766 46 15722532011160293988
15463212 79 18117555132918943961
16087824 20 18341609275792271085
19591789 44 16320904110592287247
20101258 96 18339928233037514115
20511986 3 17896309221556244188
21796203 349 17758990363722957387
22956985 138 17252869862783869819
23227448 37 18270678667401870076
23557571 272 18201156559956389644
23559900 14 18270949220097626288
2838139 119 18201987834530598120
3178227 256 18335997376975793777
3418910 222 18190472747784213628
376196 1 17624976036920388757
392239 28 18261964045597845842
4073 2 18335707105616416938
4144715 1 18339929204486314402
469060 322 18267326359000469507
5104073 3 18335414622527465098
550186 72 18340202003244725076
5969126 39 18201426021572093742
6376802 137 17970074550309774874
6673363 416 18195260034581353948
7808743 9 18269549456254382352
9981440 41 18263932024945119179

> <PUBCHEM_SHAPE_MULTIPOLES>
532.17
12.24
5.4
1.14
26.66
1.81
-0.06
-0.94
1.77
-10.75
2.08
-0.12
-0.99
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1153.442

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$