12305247
  -OEChem-12282220183D

 39 41  0     1  0  0  0  0  0999 V2000
    1.0710   -0.5056   -0.8344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0573   -0.4489    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.7329   -0.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4187   -0.5689   -0.6289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0245    0.3878    0.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3965    2.0356   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -1.9875   -0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4676   -0.2806    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -1.2668    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.3165    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.7809    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    2.4362   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    1.8272   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -2.8466   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    2.5826    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -1.1234   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.8941   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.3533   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    0.4513    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    2.7865   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    2.1869    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -2.5233    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.0425    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.5155    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.7007    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -1.4329   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -0.7691    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -2.2502    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -0.1927   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    0.0486    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -1.9755    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -2.4423    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    2.1538   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    3.5314   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -2.9660   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -3.8443   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.3995   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    2.2102    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    3.6102   -0.2229 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 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
12305247

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
12 0.14
13 -0.28
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.09
5 0.14
6 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00BBC35F00000001

> <PUBCHEM_MMFF94_ENERGY>
64.6108

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18263663872972654937
11321824 6 18410283684032972863
12326174 3 17321804792263873122
12423570 1 16749104099181563629
12524768 44 18198079155537873335
13380535 76 17977104561480031829
14251711 518 18193283115755606819
14817 1 14761549064569940535
15076042 46 18335988592427658754
15490181 8 17977397035773366893
15881359 60 18201710761045526951
16945 1 18266465488819544660
193761 8 18337113465974876932
20511035 2 18261685787072065668
20588541 1 17834122948122404837
20871998 184 18339364054533470414
22112679 90 17911804887723046406
2334 1 17330285376867645812
23388829 49 17765146563606601661
23402539 116 18268695148324466327
23419403 2 16319412940575347460
23552423 10 17332246905996583607
23559900 14 18053388700487111270
241688 4 16030994062619864320
257057 1 18125422361827470935
2748010 2 18052835653704452799
34934 24 18122350343851532785
5084963 1 18059859424145187963
63268167 104 17185031112051565517
6338986 31 18053646247119418743
7832392 63 17909283712198349627
81228 2 18265310911268204883

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.51
3.19
1.18
1.45
0.51
0.13
-0.63
0.75
-1.74
-0.85
0.04
-0.43
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.737

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$