521504
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.9082   -1.2434    0.1078 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -1.0297   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -1.1265    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.3215   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.2585    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.1650    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    1.0112   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.0471    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    1.3007   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.1047   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -0.1660   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -2.0444   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.5232   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.6510    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -1.7204    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    0.7848    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    0.1227    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    1.7616   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -0.7729    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.9603    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    2.2936   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    1.3782   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.5843   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    2.0377    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    0.6611   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -0.2266    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -1.0936   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521504

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
20
41
30
36
28
40
14
37
34
15
31
29
24
38
5
12
22
42
25
9
33
16
32
17
13
39
6
19
23
43
10
18
8
26
3
2
44
27
7
4
35
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
18 0.15
2 0.18
21 0.15
4 -0.14
6 -0.14
7 -0.15
8 0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
5 1 4 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0007F52000000014

>  <PUBCHEM_MMFF94_ENERGY>
5.6228

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410857655041124835
10857977 72 18334017163810365361
11031198 65 16702023063083481870
11062470 55 17894911836607956501
11132069 177 18341888636515709624
11401426 45 18334851715296388661
11806522 49 18271519905645168087
12251169 10 18408595960023787946
12932764 1 18340493248611813310
14251717 144 18342172280419308239
14325111 11 18340207397216265761
14993402 34 18342457071068515015
15775835 57 18130504232126059944
16945 1 18188505609115944903
17834072 14 18113893845398456741
19026448 5 16773800251633870659
20528008 55 18411416224011885771
20653085 51 13901902340849369970
20742870 56 11169910580751158098
21501925 9 18334298707970789435
22485316 2 16298383582524544843
22959321 45 18336548317308936156
23402539 116 18338785771884360759
23532345 42 18333733537049771086
2748010 2 18120377562097937077
3248919 1 16226062045503078673
369184 2 18187640276153095210
449060 62 18341897406897034704
581208 293 18341892982790718934
81228 2 17752217084585839837
9882013 296 18341894099508518273

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.22
6.62
1.37
0.89
1.75
0.01
0.04
-0.59
0.81
-0.55
-0.1
-0.14
0.04
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.905

>  <PUBCHEM_SHAPE_VOLUME>
141.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
