4906871
  -OEChem-06202408563D

 23 24  0     0  0  0  0  0  0999 V2000
    4.8559   -0.3605    0.2776 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    0.0971    1.2311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -1.9373   -0.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    0.1978   -0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    2.2653   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    1.6700   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.0428   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.1250   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.9966    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -1.3700   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.7107   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -0.2511    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -1.4256    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -0.0891   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    2.8829    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    2.8608   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    1.9930    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.9761   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    1.9164    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599   -2.2974   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -2.3996    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -0.7757   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    0.8687   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4906871

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.11
10 -0.15
11 0.57
12 0.11
13 -0.15
14 0.35
19 0.15
2 -0.29
20 0.15
21 0.15
3 -0.57
4 -0.48
5 0.14
6 0.3
7 -0.14
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
004ADF7700000002

> <PUBCHEM_MMFF94_ENERGY>
40.7955

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408601478523902809
10967382 1 18410571777638702246
11132069 177 18412535531397084690
11471102 20 18409442613677930165
12032990 46 18410012143721728318
12251169 10 18343587343347016945
12382932 28 18341613741439627859
13140716 1 18267024036262455419
13221675 6 18410855451543709911
13760787 5 18261113010275286052
13862211 1 18409441488565660722
14144814 61 18413389843505442819
14252887 29 18271816691684579058
15196674 1 18338514252330703078
15209294 21 17775011137344758441
15375462 189 18187362125333645338
16945 1 18410851062134521780
17844478 74 17822013103627559813
193761 8 17834391224738318550
200 152 18130493180990636653
20201158 50 18408036312341203743
20510252 161 18128816348211743520
20645477 70 18265603308737496839
20871998 184 18200026227289954348
20871998 22 18269283378154932270
21029758 27 18186809079606547916
21267235 1 18410580590869512511
21501502 16 18192998351044976607
2334 1 17977944914438210975
23402539 116 18341320132895417638
23463225 33 18409729568874596412
23557571 272 18129670695138581092
23559900 14 18340766035940510612
2748010 2 18050846619921150757
3312278 4 18408037394772974742
34934 24 18338223899598692775
43471831 8 18189889825905636250
5104073 3 18340204206002935138
528886 8 18411974784487722506
53655031 270 18411983546363353200
7364860 26 18269271446915521580
83771 10 18407759235463621776
8809292 202 18187646946095258122

> <PUBCHEM_SHAPE_MULTIPOLES>
285.08
7.38
1.87
0.78
1.3
0.44
0.15
-1.62
1.69
-0.14
-0.17
-0.49
-0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.324

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
