61359
  -OEChem-10271501063D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.2655   -1.4470   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -0.1075   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.1245   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.6002   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.6954    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.2297    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    0.6949   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.5575    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -0.0131    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.9115   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.7886    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -0.3748   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.2353   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -2.0182    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.7425   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -2.1839   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.7636    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    0.5762    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    0.3687    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -0.6759    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    0.9759   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -0.2950    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    1.3549   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    1.0010    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    1.6687   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7747   -0.2046    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61359

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 0.2
12 0.45
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
26 0.06
3 -0.14
6 -0.15
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000EFAF00000001

> <PUBCHEM_MMFF94_ENERGY>
24.8577

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15913332381584528489
11206711 2 16515682200136492829
11401426 45 17313094272196600149
11769659 78 18343017770290605847
12032990 46 17240497887343420217
124424 183 17059772213690554465
12932764 1 18115589240503913072
13705890 14 18411139130149775782
13760787 19 17917716789925683639
14289901 80 18273215317603478952
14325111 11 18272090474258499784
14350558 41 18272098183677602903
14911166 2 16660370280893805351
14993402 34 17458347454696401859
15310529 11 17846776282727630176
16945 1 16732709328470615240
17844478 74 16343709824140565233
18186145 218 18202008681293946552
19026448 4 18272650117060937216
19026448 5 18273220772148712496
21293036 1 16443351987260035015
22485316 2 18273492377585884991
23402539 116 17748816411116302844
23559900 14 18201435848900235226
2748010 2 16590265273493685280
369184 2 18130225965236822152
568465 68 15554450751197079535
57812782 119 18260829306152519720
581208 293 18187085057446813734
8030462 33 16371008443153218168

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.3
1.21
1.12
0.43
0.25
0.08
1.53
-0.15
-0.09
-0.28
-0.11
-0.04
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.684

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
