5354499
  -OEChem-12171809313D

 39 40  0     1  0  0  0  0  0999 V2000
    2.4608   -0.0466    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -0.4670   -0.2649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5912    0.9216    0.3698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9990    1.4225   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -1.7610    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -0.4197   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -0.4065    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    1.6492   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -2.3706   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    1.9013    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -1.3866   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.7701    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    2.0570   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -0.5589    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -1.3050   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -0.5394   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    0.8616    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    1.8807   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    2.1044    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -1.5970    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -2.5201    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    0.0743   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -1.5010   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -0.1311   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -0.1499    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -1.4784    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    0.1240    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -3.2083    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -2.8036   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    2.0598    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    2.8399    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.8493   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.9015    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    1.8720   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    2.5777   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.7272    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -0.6610   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -2.3008   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -0.9359   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  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  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 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>
5354499

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
8
9
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B40300000001

> <PUBCHEM_MMFF94_ENERGY>
42.004

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18262247706333315830
11086676 242 18334300872338940392
11132069 177 18342454837738353040
11206711 2 18407757023718832654
11680986 33 17542496137666227794
12524768 44 18195811996973884950
13140716 1 18338237166710264681
13172582 1 18408324401577833618
1420 336 18267025135784924819
14251711 518 18335985375518389643
14251745 187 18200890503975913246
14614273 12 18262509282694733309
14617773 55 18129943510859868449
14817 1 7976108930245051413
15001771 113 17978237380505302837
15775835 57 18337402525720907400
15852999 172 17393860887300634036
15881359 60 18115576033775006845
16945 1 18341898488901693802
19930374 2 18116983391093627496
20525323 117 18343011203338123946
20871998 184 18262526875044691129
21501502 16 18270964656309743024
22802520 49 18199489777506561574
2334 1 18194122047359166369
23402539 116 18129082584676376743
23419403 2 17049582098690657361
23559900 14 18128544757073275366
238 59 16962080412221096781
2748010 2 18121500429763389946
2897 32 18048322433413480161
353137 74 18043254733050647492
5255222 1 18265895765728999832
63268167 104 18047462606646222191
81228 2 18411412942662126986

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.59
2.43
1.28
2.11
0.01
-0.23
-0.49
0.14
-1.16
-0.29
-0.1
0.07
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.75

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$