10257
  -OEChem-04232406453D

 31 32  0     0  0  0  0  0  0999 V2000
    2.6626    2.9208    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    0.2745   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -2.3990   -0.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.5574    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.0462    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -0.2523    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.2332   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -1.1253   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.3613    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    1.1295    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.6839   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.5856   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    0.6156   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    1.4413    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    0.6912   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.3072    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.3213    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -1.1483   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.4887   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -3.2741    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -3.2397   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    1.8303    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -1.3795   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -0.2610   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    1.4163   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.9356   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    1.9221    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436    2.1964    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    1.1605    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    1.0610   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    3.3958    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10257

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
9
3
10
5
2
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 0.27
14 0.27
15 -0.15
2 -0.81
20 0.15
21 0.27
22 0.15
23 0.15
3 0.03
30 0.15
31 0.45
4 0.18
5 -0.18
7 0.27
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
1 3 cation
1 3 donor
5 3 5 6 8 9 rings
6 6 8 10 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000281100000001

> <PUBCHEM_MMFF94_ENERGY>
26.9582

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336550541674675699
10980938 120 18338797814703763035
11471102 20 18410009901437518062
11796584 16 14548467855644839196
12654215 9 18335423443841287494
12730499 353 18261115149912953715
13922767 16 18409445886622279730
14250199 8 18339921524615180165
14251717 144 18411978027351502863
14415576 193 18410577283855217621
14911166 2 18339935856984357166
15279308 100 18265343974406347900
15442244 35 17909272381905772473
16945 1 18341066172049066562
17134986 127 18337669818916079710
18186145 218 18412832382208989357
20606313 2 18410010996728135422
20645477 70 18340202973827647823
21499 59 18410570729935551503
21524375 3 18334573581150483315
21639500 275 18410004416927772415
22096605 113 18410290320195145723
22289505 5 18191293880578743557
22892500 29 18335415746858953814
231179 274 17894624834008381437
23402655 69 18342173332865767357
23559900 14 18200606916603305980
23598291 2 17843402878301471863
25 1 18408890615696051562
2748010 2 18124050171822337122
3060560 45 18341891861925853774
4072396 5 18263629711435947642
43658 37 18268420403429938169
474 4 18409447003256007713
7832392 63 17837215878937607553
84936 182 18130785689411679768

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
7.32
2.43
0.85
7.64
0.2
0.06
3.63
1.71
-1.85
-0.18
0.7
0.08
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.177

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$