5363526
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.7693   -0.8804   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -0.0387    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.1869   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    1.3052   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.1534   -0.7931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1770   -0.8207   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    0.3290    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -0.3846   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -1.8307   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    0.6553    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    0.6319    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    2.0889   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    1.0007   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    1.8740   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    1.8476    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.5326   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.1593   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -1.7250    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -0.2163    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.9869    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.5718    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    0.8270    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -1.9743    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -2.3639    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -2.3092   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    1.6826    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.3725    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    1.1059    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    1.1981    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363526

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 -0.29
11 0.14
2 0.28
26 0.15
5 0.42
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 9 hydrophobe
3 2 6 7 hydrophobe
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D7460000000A

>  <PUBCHEM_MMFF94_ENERGY>
25.0258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18113341920240903644
11062470 55 16950274135254674109
12932764 1 18339373950117151446
13024252 1 16515395266414675501
15207287 21 17749381615664103003
15219456 202 18337947883757270660
15310529 11 15625950823829636628
15775835 57 18273215296075758130
16945 1 18262249905256162821
18511873 20 11674864589883879727
19973954 147 18266739091179243604
20201158 50 17967530190002487059
20645464 45 18409727322844103326
20711985 344 16951970539946678748
20715346 28 18261960639245674494
23235685 24 11527956650842106899
23402539 116 16009011913867951047
23552423 10 17822581490508586894
2748010 2 18189899712249867102
29004967 10 17968108528792087821
3248919 1 17095814243187220382
369184 2 18342457002396543357
5084963 1 18342178842881481606
81228 2 17459753618536802501

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.94
1.43
1.1
1.91
0.29
-0.39
0.06
-1.2
0.33
0.23
-0.43
-0.21
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.942

>  <PUBCHEM_SHAPE_VOLUME>
136

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
