148754
  -OEChem-05132406333D

 23 25  0     1  0  0  0  0  0999 V2000
    1.2711    1.5979    1.9182 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -1.6028    1.9143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -1.4760   -0.2983 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350    1.4768   -0.3078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    2.3559    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -2.3555    0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.7947    0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7858   -0.7957    0.4086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7272    1.1260   -0.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7273   -1.1245   -0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3915    0.0018   -1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    0.6713   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.6706   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    1.2104    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.2103    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    0.0003    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    0.0003   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.1290   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -2.1265   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.0021   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    0.0027   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    1.3108   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -1.3106   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
148754

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.14
12 -0.29
13 -0.29
14 0.49
15 0.49
16 0.03
17 0.28
2 -0.29
22 0.15
23 0.15
3 -0.14
4 -0.14
5 -0.57
6 -0.57
7 0.35
8 0.35
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
5 7 8 14 15 16 rings
7 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0002451200000001

> <PUBCHEM_MMFF94_ENERGY>
74.6841

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.385

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18271810090266759972
10948715 1 18188773984537536804
11578080 2 17680107903658809484
12423570 1 11737441202740544408
13538477 17 18261387793956621907
14817 1 12158507177931885874
15219456 202 17988353883665581920
15775835 57 18187088317042096549
16945 1 18338817657700415212
1813 80 14475869388434691988
18186145 218 18339090297718596453
20233049 118 18339920416033602329
22112679 90 17827918421460852522
23402539 116 18411978053152864540
23419403 2 17625278767874831538
23493267 7 17530688688780830825
23526113 38 17631454466631334269
23559900 14 18343304739442883910
2748010 2 17982173623342346278
296302 2 17988928902809167308
353137 74 18334863792048410981
528886 8 18187368705212856525
5337951 7 18060421347670120824
7364860 26 18192148192233602474

> <PUBCHEM_SHAPE_MULTIPOLES>
345.59
5.11
2.16
1.41
3.85
0
0.47
0
-1.19
0.77
0.47
-1.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.025

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$