5838160
  -OEChem-03252315053D

 52 54  0     1  0  0  0  0  0999 V2000
   -2.5842    1.7609    2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    0.6918    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -3.0751   -0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -0.2280   -2.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919   -4.3251   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    1.1032    1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    1.1694    1.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8153    0.5991    1.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4629    0.5231    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    0.8099    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.1484    1.7649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8521    2.1625    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -1.5743    1.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1711   -0.2654   -0.9310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6641   -1.7662    0.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7498   -0.1121   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -2.3131    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.7839   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -3.3685   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    0.8636   -2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -2.1309    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    1.2514    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    2.0957   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    3.5659   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    1.4532   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.0413   -3.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.3124    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -0.1942    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.3130    3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    1.8137   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    0.7431    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -0.2075    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    2.9261    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.8043   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    2.7523    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -2.1875    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -1.2572   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.8351    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -0.6510   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -0.3779   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    0.5113   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    0.9885   -2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    1.8500   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -1.3731    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -2.7571   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    4.0846   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    3.7437    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    4.0204   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    0.3743   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    1.6999   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    1.7082   -3.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    3.1335   -3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  5 19  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 39  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5838160

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.3
10 0.09
11 0.28
12 0.09
13 0.14
14 0.42
15 0.42
16 -0.28
17 -0.12
18 -0.29
19 0.71
2 -0.43
20 0.14
21 -0.3
22 0.71
23 -0.12
24 0.14
25 -0.29
26 0.14
27 0.1
3 -0.43
39 0.15
4 -0.68
40 0.4
44 0.15
45 0.15
49 0.15
5 -0.57
6 -0.57
7 -0.04
8 -0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 24 hydrophobe
1 26 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 3 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0059155000000001

> <PUBCHEM_MMFF94_ENERGY>
80.4152

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16806147999671236281
11244481 83 16733570246328183156
11578080 2 17098092397500898365
11640471 11 17825940705027723136
12156800 1 15672195368071246434
12173636 292 18052002455798084353
12539773 59 16021196885920298965
12633257 1 14057817500557845509
12788726 201 17546174463690840562
133893 2 18261400983458361483
13681431 1 17972051236003330798
14142880 1 17174623074743102548
14181834 199 18339633430803859210
14817 1 15443477862638088690
14840074 17 18260828160509445698
16945 1 17912052007219796978
1813 80 17838062498274560231
21330990 113 17692288482354895147
22889148 1 17685513326037520204
23419403 2 17245597392160853451
23557571 272 17406839952542281008
238 59 18040437672153084623
27425 322 17914084085592880585
35225 105 17687781588376247334
394222 165 17898260991954808329
5845 1 8468654005875973392
59554788 62 17765701430806670874
81228 2 17187883202570363960

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
4.99
4.07
2.62
1.73
3.52
-0.65
-3.05
-1.24
-3.61
-1.05
0.52
-1.4
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1051.886

> <PUBCHEM_SHAPE_VOLUME>
281.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$