6917779
  -OEChem-04262403393D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.3288    0.5198    1.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.3190    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    3.7383    0.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    0.5996   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5098    1.9578   -0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5954    0.7770   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    2.5928   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    0.2711   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -0.0671    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.5718    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.3395   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -1.7823    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -2.2473   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    0.2651    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.6462   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -0.3439    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.3915   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -3.1565    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    2.6836   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    0.4198   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    0.8059   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    1.9213    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    2.9855   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0544    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -0.6023   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    3.4124    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    4.1775    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -2.8668    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -1.3234    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -2.8397   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -1.7291   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    0.5022    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -1.1226   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581   -0.5829    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -0.3046   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -1.8319   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -1.7271    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -2.5980    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -3.7642    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -3.8397   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6917779

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.15
12 0.3
13 0.3
14 -0.15
15 -0.15
16 -0.15
19 0.1
2 -0.66
20 0.1
21 0.1
24 0.15
25 0.15
26 0.36
27 0.36
3 -0.99
32 0.15
33 0.15
34 0.15
4 0.03
5 -0.19
6 -0.2
7 0.37
8 -0.03
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 cation
1 3 donor
6 8 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00698E9300000001

> <PUBCHEM_MMFF94_ENERGY>
46.5829

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18335984181739079135
11578080 2 17097463601061095020
11646440 116 18341620309315224153
12716301 132 18339632344361489762
12788726 201 18335707164769551756
13140716 1 18337120050560545073
14178342 30 18263352595755719954
14181834 199 17760360394065428759
15848700 24 18337663239121368391
15852999 172 17681804364084564246
15906896 17 17459471048364321901
16752209 62 18187075152867302391
16945 1 18335146340951477501
19049666 15 18057605369858755278
200 152 16153701051118367466
20361792 2 17968938741802291294
20510252 161 18413105061150953648
20600515 1 18268713981386995293
20871998 184 18188221883318116149
20905425 154 18267870484212601599
21296965 67 18189331436753191701
21330990 113 18410575055073042153
21421861 104 17040360683463010083
21501502 16 18046624503871299463
22112679 90 18121813704852079025
23402539 116 18270951453300765431
23419403 2 16548847001235701487
23526113 38 17701813285545765404
23557571 272 18409727400633887296
23559900 14 18059020613143474278
3250762 1 17978511936311233959
3286 77 17560812030274581246
34934 24 17975420427356774180
465052 167 17606696965748016403
495365 180 17181927753531314565
7364860 26 17474115774488928061
81228 2 18333735706040190001

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
5.37
3.2
1.33
2.37
1.26
-0.04
-2
0.6
-2.9
0.08
0.34
0.23
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.016

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$