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
$$$$