65432626
  -OEChem-05052420293D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.0411   -2.2516   -0.6316 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    2.0474    0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.6449   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.3650    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -2.3560    0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.0912    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.0660    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.4928   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -0.0981   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -0.7741    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    1.1757   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.4793   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    1.4677   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    0.7051    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -1.4696   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    0.8064   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    0.1367    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -2.0379   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -1.2347    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663    2.7882    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -1.2929    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    1.9882   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -1.5325    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    2.4592   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652    1.5617   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -0.0830   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736    1.1828    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982    0.6955    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -3.1056   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -1.6786    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -3.0440    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.6189    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    3.8351    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    2.4758    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823    2.7558   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65432626

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
18
26
28
30
24
13
31
2
22
23
27
29
20
19
16
9
3
6
15
8
10
4
7
17
25
12
11
21
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 -0.15
11 -0.15
12 0.54
13 -0.15
14 0.08
15 0.19
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.37
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.4
4 -0.55
5 -0.9
6 0.12
7 0.1
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 7 8 10 11 13 rings
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03E66C3200000005

> <PUBCHEM_MMFF94_ENERGY>
82.7508

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17908984654016763999
10595046 47 18337673122083553316
10616163 171 18411702118489358215
11315181 36 18334294305513558732
12107183 9 17905042547641149674
12173636 292 18342731919032026797
12236239 1 18187364346052997268
12251169 10 18410855468728672029
12390115 104 18058746705931158281
13140716 1 18192998119233014563
13167823 11 18409448094103756890
14790565 3 18335990873757335284
15042514 8 18196938988246091295
15196674 1 18409729534868428690
15442244 35 18337389327302360874
17492 89 18410012100551366907
17804303 29 18272652398052289009
17844677 252 18343310292419190864
1813 80 17022910020948371966
19050596 39 18335417972015951218
19422 9 18335139790925754635
200 152 18409726300388718218
20281475 54 18335976498063484298
20510252 161 18202289087087486425
21033648 29 15697994102857657530
21065198 48 18408319960703111738
21267235 1 18336836376259755350
21421861 104 17824255995779261554
21673915 165 18407758149137550246
21709351 56 18260826021061896436
2297311 6 18131082561782491756
23402539 116 18272082838413224941
23402655 69 18409449172472838068
23557571 272 18201727262362924356
23559900 14 18270672181637132817
2916195 48 18058721546466445152
34797466 226 17488754501072710452
34934 24 18260823761355086776
350125 39 18412263948094423865
3545911 37 18409729568842999796
4214541 1 18411419501035249612
474 4 17749675202865215660
5104073 3 18335697218036517856
573450 72 18409722954577481464
6327066 14 18191583048127438893
7097593 13 18045773499083159250
77779 3 18411138030606376042
9709674 26 18410017632400373346

> <PUBCHEM_SHAPE_MULTIPOLES>
382.62
11.34
2.48
0.73
7.21
0.23
0.02
2.03
0.85
-2.27
0.21
0.02
-0.01
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.905

> <PUBCHEM_SHAPE_VOLUME>
211.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$