10658
  -OEChem-04262408363D

 20 22  0     0  0  0  0  0  0999 V2000
    3.2787    0.1174    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.1534    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    1.6668   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.5656    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.1733    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -2.1557   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.7979   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770    1.7936   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -1.5584    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.4660    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -0.6210    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.8165   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -3.2138   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -2.5466   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    2.7937   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -2.6103    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    2.0472    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254   -0.8975    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10658

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.28
10 -0.15
11 -0.18
12 -0.01
13 -0.14
14 0.71
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
3 -0.57
5 0.08
6 0.03
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
5 1 4 7 10 12 rings
6 2 5 6 11 13 14 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000029A200000001

> <PUBCHEM_MMFF94_ENERGY>
35.1403

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.498

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410572898641081605
10967382 1 18338798892629661093
11471102 20 18338511916079490741
12491281 212 18409175423604170977
13140716 1 18410011005175548170
13380535 21 18410304592102490383
13380535 76 18409726270297794291
13897977 150 18410008810742684653
14144814 61 18409447002923464553
14325111 11 18410856585415062976
14648413 74 18337957774935383339
14897335 6 18411694366384021101
15219456 202 18409454661172010571
15442244 35 18195526987017426810
15536298 74 18343864386033795374
15775835 57 18409735053542694941
16945 1 18266458706892058918
17844478 74 18189910888113694667
17990270 104 18339360760315049578
18186145 218 18130801082769354536
193761 8 15384154631995433091
20510252 161 18126852822223381641
21501502 16 18410288099444066883
21524375 3 18337386140558030882
2334 1 18410575131912993922
23402539 116 18125428963355793927
23402655 69 18270105830734004669
23463225 33 18334852801638394850
23552423 10 18408602548081808483
23559900 14 18273221928687301476
238 59 16093150649292762197
25 1 18337111172314115076
2748010 2 18410579495647421478
305870 269 18334008389324347362
528886 8 18410849958364752546
53812653 166 18341609317639085368
63268167 104 18340210691318967059
7364860 26 18270118998513104478

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.14
2.23
0.6
0.92
0.34
0
-2.12
0
-0.01
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.599

> <PUBCHEM_SHAPE_VOLUME>
142.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$