11127402
  -OEChem-10091913023D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.3763   -0.5536    0.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7614   -1.1423   -0.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8927    0.4064   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -1.2969   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.2909   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    0.7350    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -1.3821    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -1.8445    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.8007    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    1.9280    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    0.8180    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.0709   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    2.1129    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    0.1922   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -1.5540    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5979   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -0.8228   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -2.3438   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.2673    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -0.7928    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -1.6121    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -2.9331    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.4185    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    1.0188    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    2.8107    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.5566    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    1.9026    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.3396    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.6939   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1582   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    0.8939   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    2.6871    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    2.7228   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    0.5037   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    1.0416   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -0.6087   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -1.8723    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938   -1.3708   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -2.3888   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11127402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 -0.29
13 0.14
25 0.15
3 0.14
6 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 3 11 12 hydrophobe
3 5 14 15 hydrophobe
6 1 5 6 9 10 13 rings
7 1 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00A9CA6A00000001

> <PUBCHEM_MMFF94_ENERGY>
57.0897

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.34

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18270410519333690661
12423570 1 11975877883977752504
12491281 212 17916322574869567256
12524768 44 18128261082049474133
12808571 1 18264232294735464636
13024252 1 17899432049237406428
13299463 15 18114173194329224719
13538477 17 18339084761685008745
13571099 52 17677592237938440725
144361 1 17841461157519277780
14761567 1 18337098060090255359
15775835 57 18271814475418151112
16945 1 18270684297570562799
20511035 2 18052258397114760928
20525323 117 18201429260014292641
21501502 16 18270966730377786482
22344851 341 18340489941729543314
22802520 49 17702403782976305478
23236772 104 18342177778003912001
2334 1 18412829070747006187
23402539 116 17844232124484662726
23419403 2 15905424968661930242
23552423 10 18261963946301913954
23559900 14 17481999935087848054
2748010 2 18343587317318756813
353137 74 18410291419295498669
44249140 249 17603587400492086919
5084963 1 18114457954623646302
528886 8 18059862769972242799
63268167 104 18261668181974310244
7364860 26 18057606456411842390
8030462 33 18342174444887679205

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.73
2.12
1.36
0.18
0.19
0.34
0.28
0.26
0.18
-0.47
-0.11
-0.01
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.083

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$