439260
  -OEChem-06042102403D

 23 23  0     1  0  0  0  0  0999 V2000
    2.3618    0.0602   -1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    2.0747   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.2830    0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.3312    0.7225 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.4416   -0.2384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4990   -0.3964   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.3826    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    0.8295   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -1.5798    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    0.8718   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.5375    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.3117    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -1.4796   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    0.0152    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    1.4381    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.7595   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -2.5427    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -2.4670    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    0.0426   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -0.6347    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.8359    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    1.9163    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -1.1935    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439260

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
6
5
4
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.53
20 0.36
21 0.36
22 0.45
23 0.45
3 -0.53
4 -0.99
5 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0006B3DC00000001

> <PUBCHEM_MMFF94_ENERGY>
23.9768

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411697729042753107
11031198 65 16558754546279539224
11132069 177 18342744035224549803
12716758 59 18340776939865508110
12932764 1 18060143119678195038
13024252 1 12540688202625823151
13538477 17 17822580528625861874
13581323 91 18334289881638948898
13839132 238 18272088236733642796
14325111 11 18339358565718175480
14614273 12 18189046521703050965
15219456 202 18060420175455181446
15310529 11 14908189629022872587
15775835 57 18336262358143704264
16945 1 18408893953138802679
17846911 113 18412541020280860521
20201158 50 17989488545553433210
20510252 161 18343301435806145881
20645464 45 18059856177223791210
20871998 184 18200314449787283711
21028194 46 18340772537508133958
21040471 1 18337114440852896599
23402539 116 18341315773830711807
23402655 69 18194666100659610061
23559900 14 18199476468236354942
2748010 2 18120664534917752991
305870 269 18189890916310085362
3248919 1 17676214558537970978
369184 2 18343578542684915650
5084963 1 18270414805568510263
53812653 166 18343016649483444425
6333449 129 18271801345702860583
7364860 26 18126281943982423218
77492 1 17458630033880484926

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
5.32
1.51
0.86
2.72
0.14
-0.17
0.76
0.95
-1.08
0.02
0.66
0.02
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.888

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
