67442221
  -OEChem-05072412183D

 27 28  0     0  0  0  0  0  0999 V2000
   -1.1936   -2.7351   -0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.6984    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    1.4232   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    0.6732    0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    0.5367   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -0.8537   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.5243    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -1.3599   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    0.9588    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.0270   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -1.7127    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    0.1591    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    2.8666   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -1.2105    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -0.9468    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    2.0949   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -2.7926    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    3.1360   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    3.1567    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    3.4264   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -1.9027    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -0.4886    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -2.0241    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -0.6254   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.9978   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.0425    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    1.6719   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67442221

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.15
12 0.1
13 0.3
14 -0.15
15 0.14
16 0.15
17 0.15
2 -0.57
21 0.15
25 0.45
26 0.4
27 0.4
3 -0.48
4 -0.9
5 0.12
6 0.03
7 -0.12
8 0.05
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0405162D00000001

> <PUBCHEM_MMFF94_ENERGY>
53.8492

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412540990321844192
10967382 1 18338516442679536998
11132069 177 18412821361444396208
12032990 46 18410581703281833899
12382932 28 18411700958879382216
13140716 1 17906457980136622523
13221675 6 18410857702133037646
13380535 76 18412259502396993126
13897977 150 18339357444689740533
14144814 61 18410011022434622778
14325111 11 18410856521122350888
15196674 1 18410573950797000514
15442244 35 18121215385996033970
15536298 74 18342458097850801526
15775835 57 18339084787191152880
16945 1 18338797947868783239
17804303 29 18340768140110475850
193761 8 17617941773689776487
19868273 325 18410011073968949004
20510252 161 18271808994929007801
20588541 1 18341334473880973882
20871998 184 18272653445802899847
21029758 11 18342731966414161105
21029758 27 18188219817713107957
21267235 1 18410020956673126122
21501502 16 18339077082125331850
22802520 49 17985844635054134822
2334 1 18410855443249024943
23402539 116 18343010125480908343
23463225 33 18408041797056372404
23557571 272 18272944838212388412
23559900 14 18343585132304165628
2748010 2 18338801113396778615
353137 74 18335414643105092946
5104073 3 18410573951139996810
528886 8 18411412873905700977
53812653 166 18342736303898509744
6333449 129 18411697673192438292
7364860 26 17981044437791193257

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
5.25
2.6
0.59
1.66
0.51
0
-0.12
0.08
-0.91
-0.03
0.01
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.378

> <PUBCHEM_SHAPE_VOLUME>
158.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$