91748132
  -OEChem-06282511053D

 39 40  0     1  0  0  0  0  0999 V2000
    1.0274   -1.0531    0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6431    0.4334    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -1.2846   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -1.8342   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -0.2898    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.7276    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    1.4181   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    1.1333   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.6194    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.3428   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.4946   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -0.0348   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.8947    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.1393    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    1.2071   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -2.3070   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.1870   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -2.9118   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -1.6508   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -0.4847   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -0.4066    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.8922    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    1.6513   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.3442   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.8166    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -2.6702    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.5744    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -1.0659    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -2.2255   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404   -0.8723   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    3.4033    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    3.1296    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    3.3321   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    0.2093    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825   -0.7140    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    1.0516    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    1.1353   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.3187   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201    2.1288   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 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>
91748132

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.14
10 -0.28
11 -0.29
12 0.14
13 0.14
2 -0.28
29 0.15
4 0.14
6 0.28
7 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0577F72400000002

> <PUBCHEM_MMFF94_ENERGY>
23.9554

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343021043034436959
10366900 7 17749117703235751795
104564 63 18124880053682241284
10608611 8 18334853939746900933
10967382 1 18412825772264883452
10980938 120 18410291410805622006
11132069 177 18341602729312104048
11471102 20 18411133623764299685
12491281 212 18200603612686473106
12654215 9 18263073340707674972
13140716 1 18269273637095115664
13221675 6 18411418405823708015
13380535 21 18267314294505483855
13705890 14 12319732574674173030
14144814 61 18272090491538660745
14289901 80 17095816481102448011
14993402 34 18272087171412903046
15219456 202 18260551104399870005
15309172 13 18272091574123776287
15490181 8 17758391164471643904
15775835 57 18337676420154330092
16945 1 18413393137418376246
17844478 74 17967537869710032421
18186145 218 18201164337788981596
18219364 16 18408604755984902189
18511873 20 18342739649915228004
20233049 118 18261952934169447164
20511035 2 18048042058275419028
20645477 70 18338510846827916999
20653085 51 18125449845549758938
21501502 16 18195808702665390782
21524375 3 18194400232433204165
22094290 62 18340485668168596028
22112679 90 18196904795742149530
22854114 111 18409733997112667401
231179 274 18260822674949796813
2334 1 17908138029329471132
23402539 116 18200861908167876958
23463225 33 18412262805210785646
23557571 272 16915371341443612622
23558518 356 17830167261820485530
25 1 18334296495909592732
2748010 2 18196935697688446228
3060560 45 18272362036551029111
34934 24 18339630188224538356
528886 8 18272928332352681566
5939293 188 18339070514925527748
63268167 104 18411420630732798984
7364860 26 18272366529150325016
74978 22 18270956955169331981
7832392 63 18343298206053750222
81228 2 17257929295592698697
9981440 41 17261015041012505288

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.69
2.29
1.06
2.99
0.91
-0.27
1.26
-0.18
-1.13
0.18
0.53
-0.33
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.164

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$