6604667
  -OEChem-04262413333D

 51 51  0     0  0  0  0  0  0999 V2000
   -4.1288   -1.0530    1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -2.1338    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -2.6128   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -2.3481   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -0.7320    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -0.8559   -2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -0.1539   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -3.1505    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -2.1495    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -0.0845    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    1.2283   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    1.2303    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    2.2157    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    3.5663    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.8573    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    2.6592   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    2.1932   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    0.8591   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    0.1899   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    0.3040    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -1.0293    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -2.0788   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -3.6798   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -2.7176   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -2.8923   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -0.3689   -2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.7304   -3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -3.1471   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474   -2.9424    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -4.1689    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.9650    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -2.2924    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -1.1977    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.6990    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.0624   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    1.5915   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    1.9584   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    1.6343    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    4.0981   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    4.1925    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    3.4748    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    0.8736    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    3.6730   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    2.8474   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    0.7333   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -0.8479   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.1784   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.9104    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -1.1729    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -1.8646    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.9174    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604667

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.29
21 0.42
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
5 -0.14
51 0.4
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0064C77B00000001

> <PUBCHEM_MMFF94_ENERGY>
112.5598

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17337582359243047408
11067466 332 18262536873670176653
11578080 2 16451777262092121724
12156800 1 13129880530748228133
13134695 92 18267011769999751818
14817 1 7907861246781111366
15664445 248 17316234512372292645
15881359 60 17550100811224031131
16945 1 18339630209567545104
17492 54 17621569020011561581
20600515 1 17684372745853514334
20691752 17 17682125709575356659
20905425 154 18335989657664054643
21421861 104 13085349515544995160
22907989 373 17041834832787703212
23419403 2 16887455591396053350
238 59 18412535527255189381
2748010 2 18262798600408651777
2803657 2 17256503744344335864
3052486 1 17324092910231361925
35225 105 17757264160431126255
3797600 57 15289897382865191443
484985 159 12740847362459076085
576247 118 17340151969097486679
5845 1 12697577576685443536
6438718 38 17264977676280656804

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
4.42
4.05
1.95
4.4
1.49
0.54
-1.02
-0.84
-1.91
-0.5
-0.08
-0.91
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.312

> <PUBCHEM_SHAPE_VOLUME>
247.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$