9837232
  -OEChem-05042401383D

 26 27  0     1  0  0  0  0  0999 V2000
   -3.2208   -0.4788   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    0.0606    0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.3559    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.0535   -0.3903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7764   -0.4281    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    0.7137    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    0.6287    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.6307   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4395   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.5863   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -1.7376   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    1.5208    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.8007   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    0.3419    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.3315    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.6747   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    1.6477    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -2.5075   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.7489   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    2.1982   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    1.4469   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -2.6664   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851   -0.8511    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    0.7293    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    2.5604    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    1.0417   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9837232

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
9
8
3
11
6
10
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.28
10 0.14
11 -0.15
12 -0.15
13 -0.01
17 0.15
18 0.15
2 -0.99
22 0.15
23 0.36
24 0.36
25 0.15
26 0.15
3 0.14
4 0.27
5 -0.14
6 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
5 1 7 10 12 13 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00961AB000000001

> <PUBCHEM_MMFF94_ENERGY>
16.1613

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18271792537110000165
12119455 92 14996272634936935234
13024252 1 12829483757956158851
13380535 76 18411419488134698879
14252887 29 10881686758719955776
14325111 11 18412262804983893370
14897335 6 18410853244278737818
14911166 2 18201711860520335165
14943859 89 18342176665406909106
14993402 34 18335416872230133893
15775835 57 18187087260596348692
16945 1 18272640269043741051
18186145 218 18341902831282461204
20201158 50 17274826852618929838
20279233 1 16917069971160421174
20645476 183 18334010605353586995
20653085 51 18261685843159334898
21119208 17 18408887330467913956
21524375 3 18335702727973317971
231179 274 17749665186479086197
23402539 116 18201993314127834460
23402655 69 18056460774539983429
23463225 33 18265045851788576162
23552423 10 18123468285252775115
23557571 272 17844809398481057138
23559900 14 18060699490717301146
2748010 2 17838598308772223435
369184 2 16443060586835436507
474 4 17387134372110788708
4990 188 17203326698038680429
528886 8 18410288099243334192
7364860 26 18127128567983231630
9981440 41 17396140605225066264

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.38
1.6
0.82
3.34
0.22
0
-1.89
0.85
-0.46
0.18
0.25
-0.08
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.219

> <PUBCHEM_SHAPE_VOLUME>
145.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$