25202729
  -OEChem-05231306393D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.5382    3.0250   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    1.2719    2.0563 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8161    1.2135   -2.2100 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4388    0.5810    2.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.2733   -2.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -0.0815    2.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -1.3650   -0.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    0.8011    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.7248    0.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3048   -0.6548    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.2546   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -1.5463    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    0.6104    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    1.0465    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    0.3844   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306   -3.0030    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.0291   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    0.5944   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -0.0684    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    0.3926    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.2943   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -0.0759   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3720   -3.9015    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -0.2795    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -0.7309   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.9400   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.7148    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.2170    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631    0.8384   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    1.8547    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -0.6830    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -1.0779    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -1.1830    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139   -1.4815   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -3.0790    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969   -3.3603    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    0.4171   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    2.9246   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -3.8738   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3178   -3.5909    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773   -4.9375    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.9102   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -0.8794    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.2144    3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219   -1.4699   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 38  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6 24  1  0  0  0  0
  6 44  1  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25202729

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
13
18
12
11
17
16
2
15
14
7
4
3
5
6
10
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
11 -0.14
13 0.09
14 -0.17
15 0.09
17 -0.17
18 -0.15
19 0.09
2 -0.83
20 0.4
21 0.09
22 0.4
24 0.08
25 -0.15
26 0.08
27 -0.15
3 -0.83
37 0.15
38 0.4
4 -0.57
42 0.15
43 0.15
44 0.45
45 0.45
5 -0.57
6 -0.53
7 -0.53
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 23 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
4 8 10 12 16 hydrophobe
6 11 13 14 15 17 18 rings
6 13 15 19 20 21 22 rings
6 19 21 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0180902900000001

> <PUBCHEM_MMFF94_ENERGY>
101.8409

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.863

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18262801912345609579
10622 236 16734362985817529027
10906281 52 14907892830462543384
10967382 1 16056308411585365356
11578080 2 17552365376039879484
11796584 16 18196095434877529806
12236239 1 17385733448093994801
12422481 6 15769784519754239379
12633257 1 16916511488173909127
13075007 39 17704075130881806962
13140716 1 16056300817560888092
13583140 156 17987792999881502141
13782708 43 18272373053248216182
14294032 229 17970911051896098869
14955137 171 17632859737002570624
15196674 1 16127789921549163044
15484559 13 13343963678371141903
15510800 12 18272372031752985647
17349148 13 16660366952331269144
200 152 16515406244377678813
20775438 99 16736922863498355203
21033648 29 17201901657638660768
21267235 1 16200150942368258108
21315759 148 18272366469126161298
21623969 137 16988848271680162774
22122407 14 15267069104017540643
22393880 68 13768209454069683641
23402539 116 16370731387460712309
23559900 14 18056491551293996684
3178227 256 16845857884775131010
335352 9 16056306225326030228
3459 110 16773510096623532271
350125 39 16199857394291323528
3680242 22 15913324651055106030
392239 28 16200433580822436335
5104073 3 15410311339700885430
602551 16 18410577296766772563
7471813 234 17240482520077373877
7495541 125 18341617031500770424
8863177 126 17989205979518405382

> <PUBCHEM_SHAPE_MULTIPOLES>
514.56
13.49
2.5
2.25
3.72
1.69
0.04
12.71
-0.04
6.85
-0.14
-2.22
-0.42
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1131.367

> <PUBCHEM_SHAPE_VOLUME>
276.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$