4420
  -OEChem-09042104043D

 20 19  0     1  0  0  0  0  0999 V2000
    0.9473   -1.5028   -1.7502 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    0.3309   -0.8080 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.3316    1.3586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.5544    1.3875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -0.1736   -0.3579 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.0793    0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -0.1165    0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    1.2649   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -1.3495   -1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.0317   -0.5249 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2271    0.1055    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -1.1927    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    2.4585   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.9107   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -1.2616    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -2.1287    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -1.0106    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    2.4958    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    3.3098   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    2.5229    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4420

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 0.51
11 0.81
12 0.28
13 0.28
2 -0.23
3 -0.29
4 -0.29
5 1.51
6 -0.55
7 -0.55
8 -0.55
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 hydrophobe
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000114400000001

> <PUBCHEM_MMFF94_ENERGY>
23.6003

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18194104232193486184
12932764 1 18341606036294490674
15775835 57 18271801354392950506
15852999 172 17200199609274999407
16945 1 18261946474712525024
17844478 74 18338813280749107721
18186145 218 17418098728493551252
18511873 20 17757252800569448698
20082192 1 17917986161668924707
21061003 4 17918005970226938016
21524375 3 17759504587620240029
23493267 7 18192162507580704296
23526113 38 17548999757571465559
23557571 272 18114761389842007383
2748010 2 17556591945463998028
3248919 1 17458889488459609704
5084963 1 17203035378928232174
8030462 33 18187632609710279462
81228 2 17482534687979207222

> <PUBCHEM_SHAPE_MULTIPOLES>
263.53
5.3
2.01
1.82
1.24
0.51
0.66
0.41
0.83
-0.2
-0.61
-0.43
-0.34
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.587

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$