166558
  -OEChem-04242409043D

 78 79  0     0  0  0  0  0  0999 V2000
   -2.2542    1.5847    0.0931 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.2830   -0.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.4673    0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    1.2652    1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.7335   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    1.7888   -0.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.7796   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    1.3530    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.4746   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    2.6945    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -1.1105   -2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964   -0.5818    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.6722    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -1.1552   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160   -1.3096    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    1.5139   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.6323    2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    3.7301    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -1.3362   -3.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -2.4335   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -1.5485   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814   -2.6462    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    1.1763   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -1.5163    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779   -0.0793   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -0.4338   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -1.9109    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180    1.0766   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -2.2441    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -0.8070    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -3.3304    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -1.7872    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275    0.6515   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3633    2.1922   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095   -1.8893    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    3.1315    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.5105   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    1.1123    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -2.1324   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373   -0.6967    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    2.5982   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    1.3304   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    3.6139    2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    1.9205    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    2.3260    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    3.8120   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    4.7194    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    3.4698    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -2.0503   -3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -0.3949   -3.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -1.7293   -4.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -3.2010   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -2.8305   -2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -2.2827   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -0.6042   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416   -1.9977   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -2.2204   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -3.1067    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -2.4915    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -3.3618    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -1.2567    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    1.5257   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.3563   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -3.0901    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3507   -0.5498    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -3.4256   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -3.5546    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -4.0960    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -1.9314    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.8074    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -2.5418    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805    1.5044   -3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -0.1270   -2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145    0.2599   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    1.8692   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028    2.5097    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4980    3.0674   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -2.4557    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  2  0  0  0  0
  6 23  1  0  0  0  0
  6 63  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 40  1  0  0  0  0
 16 23  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 61  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 62  1  0  0  0  0
 29 35  2  0  0  0  0
 29 64  1  0  0  0  0
 30 35  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166558

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
19
30
25
36
4
31
34
28
12
8
9
23
13
17
24
18
15
33
32
16
39
10
29
3
37
26
20
14
38
7
6
35
22
2
21
5
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.62
10 0.14
11 0.14
12 -0.14
13 -0.15
14 -0.15
15 0.14
16 0.2
2 -0.27
23 0.75
24 -0.14
25 -0.14
26 0.08
27 0.14
28 0.14
29 -0.15
3 -0.57
30 -0.15
35 -0.15
38 0.15
39 0.15
4 -0.65
5 -0.65
6 -0.79
63 0.42
64 0.15
65 0.15
7 -0.14
78 0.15
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 10 17 18 hydrophobe
3 11 19 20 hydrophobe
3 15 21 22 hydrophobe
3 27 31 32 hydrophobe
3 28 33 34 hydrophobe
6 24 25 26 29 30 35 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00028A9E00000001

> <PUBCHEM_MMFF94_ENERGY>
94.8798

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18337665421091991613
117089 54 17982173323692778678
11828532 37 18116438227080210819
12128747 34 18187362091580892850
12166972 35 17167868585977272518
12422481 6 18272081742864410950
13402501 40 18411422821081821311
13636023 51 18337105782784929352
13782708 43 18412826884508412674
13811026 1 18334568066364677635
14294032 229 16300060192266911629
14725015 67 18408606959261232483
15001296 14 16153713180069276538
15183329 4 17095238125164879651
15361156 5 18411139160156973565
15510800 12 18270974457093082998
17809404 112 18045231689095555698
19377110 9 16200154283003611617
19958102 18 17968087630093291823
21133410 52 15891660290584883974
21223535 225 18269271254116955085
21279426 13 18260541238717540553
21315764 119 17458340797586965263
23559900 14 18336542806418178289
23572383 38 18410857698196532727
25223398 141 17604705551993494541
3004659 81 17095242548653984598
32027 91 18335415742917583242
3383291 50 18334579062104266675
4015057 19 18059284478981690201
4173938 77 14346091831557644599
42767 46 16732977656668712131
5085150 59 18337382743408094699
508706 21 18338532832417202599
5104073 3 18343026592185425225

> <PUBCHEM_SHAPE_MULTIPOLES>
695.67
18.42
3.7
2.25
4.27
0.9
0.98
-3.49
-0.09
-1.76
-1.32
-0.58
-0.75
3.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1423.532

> <PUBCHEM_SHAPE_VOLUME>
407.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
