132317408
  -OEChem-06192423293D

 32 33  0     1  0  0  0  0  0999 V2000
    2.1993    1.0762   -1.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -0.1330    0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    0.6838    1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -1.8921    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -3.0815    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -2.6960   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -3.9701   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -0.5535   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0274    0.4449   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    1.0537   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.6536   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    1.9667   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.5771    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    2.2391    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    0.9418    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    1.6891    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -1.8281    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -3.3357    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -3.0077   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -2.5107   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893   -2.6275    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -4.4095    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -4.7540   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6746   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -0.3987    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    0.8372   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    2.4652   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    1.7541    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    2.9471    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    0.5389    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    1.8948    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    2.1107   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
56
45
41
32
33
47
54
52
53
46
39
42
11
51
29
55
50
40
36
23
12
26
30
13
22
38
57
14
43
16
48
25
58
21
49
24
7
20
37
34
15
35
31
27
8
18
6
4
28
5
19
17
9
3
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 0.62
12 -0.15
13 0.16
14 -0.15
15 -0.14
16 -0.3
2 -0.73
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
8 0.44
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 donor
1 3 acceptor
4 4 5 6 7 rings
6 3 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
137

> <PUBCHEM_CONFORMER_ID>
07E300E000000001

> <PUBCHEM_MMFF94_ENERGY>
37.6333

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18193558861214296286
11578080 2 13385779578353483171
11582403 64 16591920116077564125
121448 382 18200012036791874037
12500047 106 18411414038617505976
12532896 13 18341898484638453038
12759256 9 17834106446958267411
12788726 201 18047458204700824938
13134695 92 17255956771880174679
13140716 1 18265618688614294699
136203 1 18194964277661386426
13681431 1 17399524424503220686
13955234 65 17978517434248915129
14178000 22 18337659863292988496
14787075 74 17916865837289203993
14817 1 17983604040799231183
15309172 13 18335985281082077244
15490181 7 18338528451387458871
16945 1 18125177162197172811
1741750 31 18413101784396868448
18410436 195 17332246905727584263
18785283 64 18119543032735538200
19765921 60 18059568036447573777
20097449 115 17474671031955910514
204376 136 18410011013765846185
20510252 161 18197211658038081106
20600515 1 17407411698340733258
20671657 1 18052542067009501695
20711985 344 18123173873634076594
21041028 32 16971122761123917832
21061003 4 17255410319038659187
21426921 1 18194118758147641920
21524375 3 18261110764039123168
21731228 192 18334859394138998192
2255824 54 17910388386260913879
23402539 116 18054501675824471423
23419403 2 17268121987652653639
23557571 272 17909271626334653540
23558518 356 18334577983919606410
257057 1 17473822209052841086
2748010 2 18264226745600924687
305870 269 18267302028142306848
3091708 16 9411956423087033202
31174 14 17760384192769411569
350125 39 18410583855039597130
3729539 64 17761806995360713270
458136 41 18122371015529044161
6049 1 17247821550145802845
6992083 37 18041268959342935772
7364860 26 17906733600867108545
81228 2 18122355841172411922
84936 182 17984691230161248720

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
5.28
4.17
1.11
5.21
5.57
0.04
-6.3
-0.49
-1.38
0.05
-0.43
-0.55
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.748

> <PUBCHEM_SHAPE_VOLUME>
178.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
