245484
  -OEChem-05181317403D

 26 28  0     1  0  0  0  0  0999 V2000
   -0.6923   -2.6552   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    1.6081   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.7256    0.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7525   -0.9897    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.5903    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    0.3976    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    0.6435    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -1.5176    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    1.2706   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.6596    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    1.8236   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    0.7427   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -0.6375    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661    0.5301    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    1.7593   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.2192    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.5819    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    2.3375   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.6069    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    2.7801   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -1.0357    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525    0.5074    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    2.6723   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -3.4000   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    1.2328   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    2.6026   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
245484

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 -0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
26 0.4
3 0.57
4 -0.14
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
5 3 4 5 6 7 rings
6 4 6 8 9 12 13 rings
6 5 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0003BEEC00000002

> <PUBCHEM_MMFF94_ENERGY>
61.1687

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335980870103178509
10967382 1 18410292484457768721
10980938 120 18408323268007134762
11132069 177 18410286978399463641
11471102 20 18337667516961438453
12491281 212 18337681831760440617
13140716 1 18265053526815928617
13380535 76 18409728460778503610
13897977 150 18337389318976170325
14144814 61 18408604746983608504
14325111 11 18409449159039459401
14897335 6 18410289233462905240
15196674 1 18409167697053009257
15219456 202 18335704901522129905
15309172 13 18412271609920103403
15442244 35 18120935006035140530
15536298 74 18412826854902558034
15669948 3 18340200920542824414
15775835 57 18411141337467638313
16945 1 18339917241962891898
18186145 218 18271531879396862684
193761 8 17618223248914433001
20510252 161 18343588447095953817
20645476 183 17677915554724159742
20645477 70 18266171734937308959
20871998 184 18269845374799907967
21267235 1 18337117782263814242
21501502 16 18409726240238018699
21524375 3 18409445856172529715
2334 1 18410292488737048169
23402539 116 18343011233487330277
23402655 69 18340756041293312829
23463225 33 18262797341882708418
23559900 14 18201161048930949984
238 59 16671295904875634509
2748010 2 18337393733938683189
335352 9 17977101254022820461
474 4 17024037158339143324
5104073 3 18408042887978319937
528886 8 18338510850695395369
53812653 166 18341609343403848336
69090 78 18413384349836219231
7364860 26 18124877850221450751
81228 2 17979340182109916683
9709674 26 18410579495827087718

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
5.82
2.25
0.65
0.86
0.52
0.01
-2.38
-0.06
0
0.26
-0.04
0.1
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.142

> <PUBCHEM_SHAPE_VOLUME>
159.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$