57369224
  -OEChem-04192400183D

 49 49  0     0  0  0  0  0  0999 V2000
   -8.7045   -1.1240   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.8652   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    0.1864   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900   -1.2664   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -0.0457    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -2.0546    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -1.3605    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    2.1946    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    1.1941   -1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.5930    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -2.3079    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    0.0019    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.5797    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.9764    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -0.0547    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.4253    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -0.3143   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    0.0842   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    1.4578    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -0.6897   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -0.3410   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179    0.2278    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    0.7312   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -1.7026   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -1.3437   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -3.0224   -0.3274 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4587   -2.2660    1.1009 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.5608    2.7494    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    2.0157    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    2.8610    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    1.7796   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    1.7845   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.2877   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.5771    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.8895    0.2986 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -1.8125    1.7126 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -3.0175    1.7338 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.9715   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    2.4096    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.9941    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    2.6731    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.0614   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    1.4142    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   -1.3121   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    2.2228   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    1.5446    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788    1.7517    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2042   -1.6823   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1063    0.6408    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  3  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  3  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  3  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  3  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  ISO  5  26   2  27   2  35   2  36   2  37   2
M  END
> <PUBCHEM_COMPOUND_CID>
57369224

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.14
21 0.5
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.06
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
036B628800000001

> <PUBCHEM_MMFF94_ENERGY>
54.6968

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18342459236249094107
10595046 47 18409731725059351593
10693767 8 18122350082587457102
11524674 6 15913325819607906271
12166972 35 17988923401405032969
12236239 1 18342460313558015209
125118 31 8790613619666695775
12516196 113 18131911563780573537
12730499 353 17749115474084584234
13533116 47 18336829706449747530
13668630 136 18130791131224654447
13685833 64 17988924483562041947
13836976 161 18333737905854807886
14178184 131 17916021468790655791
14251764 18 18272654550337313073
14251764 46 18186238441687689489
14933364 13 18407760322744605341
15183329 4 18334575720634644387
15348495 7 13326275027398251751
15475509 35 14764076601853449396
15716309 27 18060418028462013959
17134984 74 17967811665269868443
17492 89 18124876746763255602
17844677 252 18335987480337525893
20157964 124 17967253113388772700
20645477 70 18337110069109237962
21150785 3 18272089431061663589
21267235 1 18273498948585147986
21315763 28 18342175553274162401
21360443 126 17385728040688231595
221357 26 17967812734568882356
22956985 138 16985769501921236990
23035841 295 17489870449571515431
23081809 10 18413111637210068529
23522609 53 18128284279538060473
23559900 14 18187367661863039880
29717793 49 18273220764096633788
3004659 81 18335138666034830298
335352 9 18261117362216938462
3411729 13 16772371019830755744
34797466 226 17060061487964300001
351380 3 18131347505820392143
4073 2 18187649175330952099
4325135 7 18259703406504179255
465052 167 17917993875598844254
6327066 14 17534641588435362092

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
21.61
1.99
0.99
41.56
0.14
-0.22
5.14
-5.24
-2.61
0.42
-0.8
-0.14
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.056

> <PUBCHEM_SHAPE_VOLUME>
251.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$