62164
  -OEChem-04262402343D

 47 46  0     0  0  0  0  0  0999 V2000
   -2.9188    0.5367   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    0.9633    0.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.4335    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    1.3806   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.6273   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    1.1648    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687   -0.3687    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    2.0911   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658   -0.1772   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -1.2591   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    1.8710    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556   -1.1953    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    0.2007    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -2.1795    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -1.6047    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -1.4549   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367   -1.0296   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -0.6027    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.5776    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    1.2163   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    2.4192   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.5285   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    1.6497    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.1181    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.3481    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -0.2423    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -1.3912    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    1.9026   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    3.1370   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    0.8390    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -0.2819   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    2.0621    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    2.5661   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967   -2.2126    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275   -1.0797    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -3.2347    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -2.0060    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -2.0089    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703   -2.6449    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664   -0.9624   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -1.4691    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -2.4769   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -0.7655   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -1.2672   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -0.0318   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040   -1.1735   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2288   -1.7665    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62164

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
11 0.28
13 0.66
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 2 acceptor
4 10 14 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000F2D400000001

> <PUBCHEM_MMFF94_ENERGY>
12.5429

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18131632287774494265
11524674 6 17060337430996630598
117890 112 9511458927562164496
12091667 2 17313109601267637096
12760667 363 18412260657663873071
13167372 99 10447921773006044538
13288520 33 18408603651904312301
13668630 136 17748826349417658675
13740256 8 18411418414899270624
13911882 115 17988651766034659054
14123255 352 9295297140063498545
14123256 34 18410014351419295106
14251732 16 18412260662771509552
14556957 393 15864647063537751198
14598715 104 11386662866382439278
14729087 3 8214138548084180054
15048467 5 9871747992783737880
15183329 4 17894628154509095474
15501527 16 9655579621200453436
15716309 27 18202001045016070156
15880784 105 17988922326887255009
16079462 125 12107795129485155948
17780758 139 17917713478907150201
20281389 69 10879995757328593578
20526848 3 9655581820213328354
21054139 6 18040997324442248882
21095086 4 17460891837090683523
21150785 3 14923951150145984928
21267235 1 18261115209884117051
21623969 137 17418377965918992614
22288116 15 12396589584860973817
22896161 15 18408886240211086240
23035841 295 18408325475541307616
23198884 109 13695859325324203791
23402539 116 18260828193856515765
23466295 7 17387709433935321403
23522609 53 18121814748693539196
23559900 14 18264201577077265745
3004659 81 17894627084708485512
351380 3 18334011709212429547
445580 167 18114467838425043828
543368 44 8646775495392849295
559249 180 18411136935959577205
5969126 39 16878220879840883556
636775 72 8718822081615130070
7062679 117 18334013878624594624
7495541 125 17988922301819473784

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
21.4
2.21
0.89
38.7
0.06
-0.23
-14.16
0.17
-2.52
-0.04
-0.84
-0.23
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.911

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$