5151801
  -OEChem-06192423193D

 26 27  0     1  0  0  0  0  0999 V2000
    4.4385   -0.9419    0.1642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -1.7846   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    0.2196    0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    1.7064    0.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9060    2.0122    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    0.7364    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -0.2859   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    2.3769   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    0.5013    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -0.5559    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -1.5746   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -0.7887   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.8189   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    0.1977    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    2.0685    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    2.8803    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    2.1626    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    2.1796   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    2.0260   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    3.4634   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    1.2951    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -2.3931   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -1.0003   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -2.8200   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    0.7460    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    0.8745   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5151801

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.57
11 -0.15
12 -0.15
13 -0.15
14 0.35
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.48
4 0.3
5 0.14
6 -0.14
7 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 3 4 5 6 7 rings
6 6 7 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
004E9C3900000001

> <PUBCHEM_MMFF94_ENERGY>
43.774

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18268733712804240364
10967382 1 18051692436431287795
10989021 7 18333732442287122724
11132069 177 18340760481977870610
11806522 49 18197209454624919030
12032990 46 18412266150858667770
12382932 28 18343582932115112066
13024252 1 15864363384794462449
13140716 1 18340775956607946675
14128692 85 18339927120466982313
14181834 199 18115595988008506772
14993402 34 18409726240470075359
15375462 189 18261111872040569419
15536298 74 18271526519757816200
16945 1 18342175544446896545
17804303 29 18273498966055063720
18186145 218 11097845260157034202
193761 8 17691121956146410963
19591789 44 16318665496159726938
20510252 161 17915460497560675336
20645477 70 18047180037049547695
20871998 184 18059573546758505358
21029758 27 18260840301252901813
21267235 1 18411708689752300298
21501502 16 18194970870836949807
232386 152 18271529791958146725
2334 1 17979638162513777987
23388829 49 18411701014698223532
23402539 116 18411127014152795278
23419403 2 15397296471864904103
23463225 33 18410293618571838406
23552423 10 18192149510977992159
23559900 14 18272365327128895618
2748010 2 17907309745218578109
3071541 158 18261387883998246973
3312278 4 18410575071852316059
34934 24 18263355915179968179
53812654 25 18201156649886984741
5493415 88 18266176312897952643
7364860 26 18126001804487080816
75552 356 18342175548652063066
81228 2 18265344910429773584
8809292 202 18334577992008251402
90316 7 18116418255497913368

> <PUBCHEM_SHAPE_MULTIPOLES>
279.13
5.75
2.34
0.76
3.74
0.74
-0.1
-2.89
0.38
-0.11
-0.35
0.04
0.28
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.617

> <PUBCHEM_SHAPE_VOLUME>
160.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
