5281416
  -OEChem-04262403163D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.5995    1.1351    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.1379   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    1.6232    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    0.8882   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -0.8521    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.5341    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -1.4098   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    1.3748    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -0.5786   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    0.8102    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -1.6688    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.0920    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    0.3736    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -2.4906   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    2.4538    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.7488    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.6950    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -2.1065   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.0644    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281416

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.08
11 -0.18
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.45
2 -0.53
3 -0.53
4 -0.57
5 0.03
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0050968800000001

> <PUBCHEM_MMFF94_ENERGY>
38.7532

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410289177480644114
10608611 8 18410289233225827221
10967382 1 18410855430063390724
11132069 177 18412255138525279384
11471102 20 18410569574510286101
12491281 212 18341626909730203897
12932764 1 17488462055989532531
13380535 21 18337683008549590502
13380535 76 18411697690573014431
13897977 150 18411415154660156437
14144814 61 18410575106301445843
14325111 11 18410855490319676321
14897335 6 18411975901158042445
14911166 2 18339085878286939118
15219456 202 18410295843069446722
15536298 74 18343021108028470120
15775835 57 18411142467128439645
16945 1 18338798892603391270
17844478 74 17967541159829041317
18186145 218 18408039593769824309
193761 8 13798889543066868067
19973954 147 18337393858566652611
20201158 50 18341332193190159695
20645477 70 18341328920551713487
21501502 16 18411416258313699294
2334 1 18338799042995837898
23402539 116 18130495337211944765
23402655 69 18342446033641056437
23463225 33 18408602543934319890
23552423 10 18261392299108478430
23559900 14 18342741811090808590
2748010 2 18410577331020821038
528886 8 18411695495612325379
53812653 166 18199744902901109464
63268167 104 18412831308314256345
69090 78 18341607118826878303
7364860 26 18343021069384554334
8809292 202 18261117365361931963

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
5.28
1.79
0.59
0.66
0.1
0
-0.77
0
-0.3
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.318

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$