234021
  -OEChem-06201303553D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.8792   -0.3713    0.2471 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -2.5977   -0.0931 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    1.6278   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -0.6461    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.3185   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.7479   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -0.5506    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    0.0222   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.0676   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.6012    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -1.3046   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    0.7378    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.1976    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    1.3520    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    2.0968   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.6184    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.8366   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    1.0367    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    2.1875    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.7966    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    2.0317    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    1.6811   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
234021

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
9
14
16
12
15
11
5
19
4
7
18
1
10
6
8
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
11 0.18
12 0.56
13 0.28
14 0.23
15 0.15
16 0.15
2 -0.18
3 -0.36
4 -0.36
5 -0.36
6 0.08
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 3 4 6 7 12 rings
6 6 7 8 9 10 11 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>
0003922500000002

> <PUBCHEM_MMFF94_ENERGY>
36.9425

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260833661355080333
10465860 228 18056206760840104801
10922049 32 18343588425578847663
10980938 120 18336829693047718377
11471102 20 18337950095465182372
12251169 10 18335417984758460760
13140716 1 18336819888196557618
13380535 21 18409173229255833670
13380535 76 18412826888946201159
14251717 144 18410290268729293751
14325111 11 18410856538544982117
14897335 6 18411979178218095799
15775835 57 18412826884508653053
16945 1 18335689499990913606
18186145 218 18270967830105835077
200 152 18342730815826935309
20261772 1 18340216309811884667
20645477 70 18194957453607141215
21501502 16 18264484151939520286
21524375 3 18342455932886454599
23402539 116 18272925038307769245
23402655 69 18342732980174103845
25147074 1 18189324844479636726
2748010 2 18338233894472809414
474229 33 18412263969669454543
4990 188 18060149695336221140
5104073 3 18337391548254160401
58051976 378 18341894065739493781
6333272 397 18410576193060137977
633830 44 18130511812664508733
69090 78 18410572903204989891

> <PUBCHEM_SHAPE_MULTIPOLES>
278.32
7.56
2.08
0.67
4.97
1.05
0.01
-2.22
0.98
0.43
-0.01
0.12
0
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.466

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$