10224
 OpenBabel05082101303D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -1.3203    0.3018    0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1884   -0.5942   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -2.3305   -0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5373   -1.8895   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.1333    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    1.7408    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -1.1636   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -2.9286    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    1.1931    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    2.3429   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    1.7717    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -1.3727   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.9761    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -0.3049   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    2.1245    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -0.0344    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.0737   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -0.8718    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -3.1231   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -2.6944   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.7287   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    2.3481    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -3.7968    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -3.2647    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -2.2174    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    2.2006    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    3.4237   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    1.9581   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    2.2191   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    2.8098    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.3313   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    1.2558    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -2.3698   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -0.4861   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    2.6872   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    2.7971    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252    1.7860    0.3450 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
  1  6  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10224

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 -0.15
13 -0.14
14 -0.15
15 0.14
26 0.15
3 0.14
33 0.15
34 0.15
5 -0.14
7 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 10 11 hydrophobe
6 1 2 3 4 5 7 rings
6 5 7 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000027F000000003

>  <PUBCHEM_MMFF94_ENERGY>
47.2546

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.247

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18194122902089371733
10967382 1 18124034524929189772
11206711 2 18126568049023056372
12423570 1 11233588985357571243
12532896 13 18410577283686347562
12730499 353 17974567997193840453
13027679 85 17618786203120519783
13140716 1 18339078177151997704
13380535 76 18413385453853713378
13544592 271 17475773824970030843
14614273 12 18337379560647145116
14817 1 16833965656401579563
15490181 7 18264763264362334893
15490181 8 18411134744998897970
15775835 57 18339649931767412892
16945 1 18128528456432358570
17134986 127 18265889155663854085
18186145 218 18200314299457991012
193761 8 18412825798140435494
19868273 325 17834391602737619126
20510252 161 18270119165837078443
20525323 117 18267861860038927632
20645476 183 17897474742647142998
20645477 70 17908421351912453877
21041028 32 17472711694003884395
21501502 16 18340763827688828652
21524375 3 18339081475797721863
22344851 341 18340201873772512731
22802520 49 18198645382846786278
2334 1 18411696595187405928
23402539 116 18124581231174178495
23419403 2 16764575374736026855
23558518 356 18410012169169915090
23559900 14 18202007574231640662
238 59 17686869771325862317
25 1 18196097637926272660
2748010 2 18411142398345555548
3060560 45 17768242414930903285
31174 14 17760100514532708153
353137 74 18265317564288616791
528862 383 17907016179956330467
5939293 188 17403173703669681681
7364860 26 17908144270085620827
81228 2 18193832871611660641
8272917 22 17624984824956875529
9999458 23 18192161399294629789

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.51
3.28
0.92
1.67
0.87
0.01
-3.09
-0.17
-0.92
-0.22
-0.4
0.17
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.59

>  <PUBCHEM_SHAPE_VOLUME>
171.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
