9794343
  -OEChem-05032418213D

 26 27  0     1  0  0  0  0  0999 V2000
   -2.3393    1.5047    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.0913    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -0.3516    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.0648   -0.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7668   -0.4435    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    0.6867    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.5323    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.6564   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -0.6568   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    1.4446   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -1.7809   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.3785   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.9433   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    0.3513    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -1.3215    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -0.6675   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    1.6353    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -2.5259   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    1.7606   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    2.2060   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.4377   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -2.7297   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -0.8158    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    0.7643    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -1.0577   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.5992   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 10  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  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  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>
9794343

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
13
9
8
12
4
11
3
10
5
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.28
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
7 0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
5 1 7 9 12 13 rings
6 5 6 7 8 9 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>
0095732700000001

> <PUBCHEM_MMFF94_ENERGY>
16.1729

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18271792541410196765
12119455 92 14924215040904301538
13024252 1 12685085999692258547
13380535 76 18411419492440241671
13705890 14 14907887310501211750
14252887 29 10809628065159824560
14325111 11 18412261709767271850
14897335 6 18410853248563175082
14911166 2 18201430389854364133
14943859 89 18342175570158632578
14993402 34 18335135397211173261
15775835 57 18186805789909311124
16945 1 18272640273344015563
18186145 218 18339647750113735836
20201158 50 17346885554753171382
20279233 1 16917069975450146214
20645476 183 18334009514474130798
20653085 51 18261403272960721466
21119208 17 18408604760263960844
21524375 3 18335420157779992283
231179 274 17749664091267655013
23402539 116 18201993318396408524
23402655 69 18056179303868737629
23463225 33 18337103450110941362
23552423 10 18195525883596252307
23557571 272 17772751813022533786
23559900 14 18060418024325224352
2748010 2 17838879788043946835
369184 2 16443059487334403683
474 4 17387134376395193508
4990 188 17275385395888426237
528886 8 18410006628561616803
7364860 26 18126845997742400710
9981440 41 17324081915954647088

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.43
1.58
0.82
3.3
0.22
0.02
-1.81
0.88
-0.44
0.17
0.25
-0.07
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.271

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$