442435
  -OEChem-06042102413D

 48 50  0     1  0  0  0  0  0999 V2000
    0.3564    0.0687    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.8728    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -0.7095   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    1.0647    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.3187   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    2.6365    0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    2.5238    1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    0.5686   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -2.9839   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    1.6635   -2.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -0.0471    0.6780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6878   -1.2344    0.8950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3717   -0.9876    0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5950    0.3115    0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3110    1.4442    0.8188 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7165    1.6686    0.2607 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4809    0.3502    0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1031   -0.3387    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.7036   -0.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6628    0.3957   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693    0.8781    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -2.5776    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.0375   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -2.0612   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    1.1780   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -3.5917    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.2522    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -1.9022    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    0.6175   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    1.2378    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    2.1819   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    0.0003    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -0.5803    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.1869    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.4049   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185    0.6363    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    1.7254    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -2.7341   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    0.2809   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -2.4425    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -2.0163   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    0.8138    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    2.8400   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    3.3480    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.8682   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -4.5374    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -3.4998    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -3.0116   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 42  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  7 16  1  0  0  0  0
  7 44  1  0  0  0  0
  8 17  1  0  0  0  0
  8 45  1  0  0  0  0
  9 24  1  0  0  0  0
  9 48  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442435

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
38
49
28
64
19
9
55
32
30
42
26
67
63
7
58
2
52
14
40
51
43
66
34
10
57
15
60
61
47
4
50
35
13
27
11
5
8
59
48
44
37
17
20
6
69
23
41
31
46
68
56
62
71
24
16
12
45
21
53
39
70
18
65
36
22
33
3
25
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 -0.57
11 0.42
12 0.14
13 0.56
14 0.56
15 0.28
16 0.28
17 0.28
19 0.28
2 -0.56
20 -0.12
21 0.28
22 -0.29
23 -0.07
24 0.28
25 0.71
26 -0.3
3 -0.36
38 0.15
39 0.15
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.4
5 -0.43
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 14 15 16 17 19 rings
6 3 11 12 13 20 23 rings
6 5 11 18 20 21 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006C04300000001

> <PUBCHEM_MMFF94_ENERGY>
73.9907

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.481

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18260271819967334641
10369192 42 17907869744915310348
11089746 13 16845288359078950544
11370993 144 18411711971428788771
11405975 8 18335699460030778770
11552529 35 18057893643611037635
11595378 159 15719385118661131956
12236239 1 16917067746119448428
12403259 415 18187647947434340341
12969540 114 17968922125148524775
13533116 47 18200879482620274483
13544592 145 18334862658504319974
13583140 156 18270966850737351078
14251757 17 18336265656683946736
17349148 13 15626223507134951550
18186145 218 18410846638713780801
18335252 114 18057875858774177901
20511986 3 16773496816579189304
20645477 56 18260831509692275659
20645477 70 17917717898560353582
21033648 144 18341889718726577796
21033648 29 18187635878270751333
23227448 37 18262516026125833677
23557571 272 18114466755201598294
23559900 14 18342178865084338074
2838139 119 17914334577118687833
3298306 158 18044091263636353539
3545911 37 18411706516756876360
3729539 64 17829334587816348250
4015057 19 18272927211181523234
495365 180 18059842996491250138
508706 21 18187080697654471567
5104073 3 18339076116184809696
57724786 102 18342183266772305680
633830 44 18270957926248730541
7399639 24 17691683811067457336
9709674 26 18339646740633443058
9981440 41 16981765376745745529

> <PUBCHEM_SHAPE_MULTIPOLES>
476.37
11.07
2.97
1.52
5.88
2.06
0.51
-2.98
0.63
0.43
-0.48
-1.19
-0.28
2.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.296

> <PUBCHEM_SHAPE_VOLUME>
258.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
