175596
 OpenBabel05082101313D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.2135   -0.5919    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -1.1096    0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.3167    0.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7405    0.7791    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -0.4149   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.0553   -0.3410 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0603    1.1477    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -1.0888   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    1.4436   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    0.7218   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -0.7313    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.4172    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.0137    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    1.6323    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.2930   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -1.1759   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    0.3328   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    1.9487   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.5629    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.8171    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.6585   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    2.0288   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    2.1420    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    0.3261   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    1.3602   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -0.0257    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -1.1127    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -1.5715   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  6  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175596

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
4
8
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 3 9 10 12 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0002ADEC00000006

>  <PUBCHEM_MMFF94_ENERGY>
24.2283

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17489866021022311854
10465860 250 18337096870684936456
10857977 72 18409165545337652021
11769659 78 17894342259630994914
12138202 97 18189321395241018909
124424 183 18337660911222453500
12716758 59 18040712528827934241
12932764 1 18272086127746276150
13581323 91 18113899368515331050
15219456 202 18412258458503662337
15310529 11 18408039637015058604
15775835 57 17702943772303762780
16945 1 17846779611242758660
17844478 74 18342179972584571849
18175812 5 18411414029347037629
19026448 5 17458628878676687620
200 152 17560787832528692317
20201158 50 18342737373366335358
21061003 4 17703789202171807240
21501502 16 18409739460153033221
23402539 116 18263911181975240373
23559900 14 18189607251627917546
2748010 2 17415286027072456204
29004967 10 17917434198299706404
369184 2 18333732398888764421
5084963 1 18411702097029969168
57812782 119 18409161095762024446
76465 3 18337096947414722395
77492 1 15410890768952879621
8030462 33 13406786710111695124

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.2
1.28
1.03
0.62
0.16
-0.06
-1.27
0.78
-0.03
-0.01
-0.07
-0.05
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.445

>  <PUBCHEM_SHAPE_VOLUME>
136

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
