69527074
  -OEChem-05062412543D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.2645    0.2967   -2.5566 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    1.9652    0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -2.8580    0.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.2954    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.6333    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.3279    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.1056    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    0.1218   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    0.1437    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    1.4679    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -0.2036   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -0.1817    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    2.3487    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -0.3554    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -0.8241    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -1.7265    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -0.9010   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    0.2754    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    1.8520    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454   -0.3427   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -0.2999    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    3.4214    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -0.6089    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -1.5298    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -1.6415   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372   -0.2378   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2 13  1  0  0  0  0
  3 16  3  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69527074

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 -0.15
15 -0.18
16 0.48
17 -0.3
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.56
5 0.31
6 0.07
7 0.03
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
6 2 5 6 7 10 13 rings
6 4 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0424E62200000001

> <PUBCHEM_MMFF94_ENERGY>
52.2722

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410007753911834377
12236239 1 17704354377118552905
12596599 1 18060423538077237319
13140716 1 18339076120480075370
13538477 17 17274532256548797997
13862211 1 18411135797672405306
15209289 33 18201444657656899058
15219456 202 17968090962682010233
15309172 13 18336546126559097769
15848702 151 17774732952313100182
16945 1 18410008827584885339
1813 80 18058745619452002172
18175812 5 17821729472308156567
18186145 218 18412541041655502504
19422 9 17775283910712289831
200 152 18273207600058827121
20028762 73 18129946805227470231
20344682 1 17676207970195399639
20645477 70 18410565206391285663
21061003 4 18408608041323770689
22094290 60 16732703826627928724
22112679 90 17274816986868307601
23402539 116 18271242708571896294
23419403 2 16592859236573582848
23493267 7 17095518444468294744
23557571 272 16877947105418559735
23559900 14 16298656197310966378
23598291 2 17989205970912386941
23728640 28 15670124434016533099
2748010 2 18192435384027743778
3286 77 18335142028820039153
34934 24 18053387599841035000
474 4 17485067928209697456
77492 1 17704072936391038129
81228 2 16390680647331115394
8272917 22 18342462496187281067

> <PUBCHEM_SHAPE_MULTIPOLES>
341.76
6.68
1.95
1.46
0.92
0.18
0.85
1.35
-0.06
1.59
-0.24
-1.36
-0.09
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.077

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$