5610
  -OEChem-06042102313D

 21 21  0     0  0  0  0  0  0999 V2000
   -3.5985    0.0061    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    0.0140    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.0085   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.0044   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.0078    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -1.2105   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    1.2055   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -1.2068    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    1.2093    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.0031    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -0.8830   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    0.8640   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.8956    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.8646    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -2.1598   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    2.1519   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -2.1532    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    2.1549    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.8355   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523   -0.7909   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.9134    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5610

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
15 0.15
16 0.15
17 0.15
18 0.15
19 0.36
2 -0.99
20 0.36
21 0.45
3 0.14
4 -0.14
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 cation
1 2 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000015EA00000001

> <PUBCHEM_MMFF94_ENERGY>
16.4563

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412823607432645625
11062470 55 18411136943694839529
13024252 1 14851602163645658357
14325111 11 18339923714763476044
16945 1 18410584980584214207
20645464 45 17917713500175952734
20653085 51 14261058922264131170
20871998 184 18201159974049702023
21040471 1 18266751194381012677
23402539 116 18272922826473367445
23402655 69 18195511607895341221
23552423 10 17755027732358128125
2748010 2 18049454642869828589
369184 2 18413100663014524678

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
5.31
1.22
0.74
3.48
0
0.02
-0.02
-1.27
-0.55
0.07
0.19
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.676

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
