71167851
  -OEChem-05062420303D

 34 34  0     0  0  0  0  0  0999 V2000
   -3.0968   -1.1696   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    0.3181    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.5075   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    1.3740    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    0.2660    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    2.0873   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -0.5592    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    0.4654    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.9583    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.3470    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.7835    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -1.9831   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    3.1921   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.2079   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -2.4506   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545    0.8329   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    0.9760    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    2.1051    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    1.3747   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    2.5174   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.4204    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.3463    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -1.2973    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.5885   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -2.9589   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    2.7889    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    3.9489    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    3.6856   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.6366   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -3.2487   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -2.4426   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.8698   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    1.8464   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    0.1730   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71167851

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
22
21
27
42
28
45
34
25
31
12
29
3
30
40
23
20
33
15
39
11
35
26
44
2
10
37
32
16
8
7
18
38
36
17
41
24
5
14
13
4
43
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.2
11 -0.15
12 -0.15
14 0.66
15 0.28
16 0.28
2 -0.43
21 0.15
24 0.15
25 0.15
3 -0.57
4 0.14
5 -0.14
7 -0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
6 5 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043DEF6B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5447

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18270679744953293167
11206711 2 18343010117049053515
12186901 62 18273217503715445470
12251169 10 9078849480064168594
13380535 21 18200317606820114483
14123255 52 18336548192380844832
15775835 57 18261395512034205264
16752209 62 18341316868794450379
16945 1 18339632455846425875
17134986 127 18122064191523366807
1741750 31 18268990899514337297
17834072 32 18336267842785961460
18186145 218 17989487420409230168
20300324 65 18341053024842742134
20645477 56 18342185452962893784
20671657 1 17904203633154265651
20871999 31 18343300387707362208
21029758 27 18194966477228344051
21426921 1 18411981386015811285
21501502 16 18264477412882950267
21524375 3 18118399540959461121
22620623 9 17846201285802160351
22926399 65 18412826859113441352
23402539 116 18341890856892859382
23557571 272 18201726166956327268
23558518 356 18113626667930642002
23559900 14 17988927731053332834
23598291 2 18041264475254810042
2748010 2 18200877249622551835
3268164 11 18272085036808765390
394222 165 17829326883092594649
559249 180 18339922615917103682
68521 5 18340198700377132695
7615 1 17896297186857044410

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.25
2.79
0.99
9.31
0.6
-0.01
4.11
-2.48
-4.75
-0.69
0.26
0.07
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.76

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$