138707774
  -OEChem-04242409533D

 28 28  0     0  0  0  0  0  0999 V2000
    1.1524   -2.1776    0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -0.4161   -0.7019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    1.0738   -0.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    0.3531    0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -0.5504   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -0.8586   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -1.1129   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -1.3842    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    0.8225   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    0.5278   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -0.8452    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.3617   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.3114    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    1.1587    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    2.3585    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.5268   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -1.9537   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.4573    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    1.5117   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.4173   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -1.5263    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    2.4341   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -0.6562    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -0.7096    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    2.0813   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2138    0.7370   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139    0.5012    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    3.4228    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  3  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138707774

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
2
18
8
11
17
24
22
12
14
20
3
15
6
23
19
7
10
16
13
4
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 0.2
14 -0.2
15 -0.18
18 0.15
19 0.15
2 -0.73
20 0.37
21 0.15
22 0.15
25 0.4
26 0.36
27 0.36
28 0.18
3 -0.51
4 -0.71
5 0.09
6 0.3
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 donor
1 3 donor
1 4 donor
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0844833E00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1989

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.976

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410007745759619901
10608611 8 18411417289538386540
11132069 177 18187367640066086117
11543360 7 16988837302201560366
122479 349 18338516464782192442
12403259 415 18114457877667890588
13081056 2 18411139108574745132
13533116 47 17604421899631758490
15196674 1 18410855498788148708
15536298 74 18413674612563989516
17834072 33 17703784851638844709
17959699 21 18201440246556830617
18186145 218 18201450159821059510
20621476 91 17459486618174262697
20645477 56 18408327674443354303
20645477 70 17631739257676687070
20871999 31 17274528936449648223
21652331 79 18409446990234144072
23402539 116 18412256246584994718
23557571 272 18129110089789105342
23559900 14 18343584006574653046
351380 180 18412258437640378794
4047638 21 18272090478991368926
4340502 62 17095246895804460467
449060 50 18411419492787862167
474 4 18335704974673970776
5104073 3 18335423464936433603
5374978 207 18334292054871282184
6333272 397 18409165515510335808
633830 44 18412541024845067766
7364860 26 18194118517360961170

> <PUBCHEM_SHAPE_MULTIPOLES>
287.88
9.7
1.96
0.72
0.61
0.25
0.04
4.59
-0.88
-1.36
-0.21
-0.28
-0.07
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.322

> <PUBCHEM_SHAPE_VOLUME>
165.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
