4551
  -OEChem-04262413583D

 20 22  0     0  0  0  0  0  0999 V2000
   -3.9981    1.9524    0.0979 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -2.3830   -0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    1.1939   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    2.6143   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    0.2963    0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -0.2232    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.0007    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.6545    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -1.3519   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -2.0802    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.9824    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.4725   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -1.7105   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    0.6176    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.7254   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -2.6983   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -2.3828    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    2.0352    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.7556   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.0211   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4551

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.34
11 -0.15
12 0.78
13 -0.15
14 0.11
15 -0.15
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.09
4 -0.57
5 -0.24
6 -0.51
7 0.12
8 0.45
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
5 3 5 6 8 12 rings
6 2 5 7 8 9 10 rings
6 7 9 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000011C700000001

> <PUBCHEM_MMFF94_ENERGY>
46.7164

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410854386629288217
10967382 1 18266740177774197377
10980938 120 18337111142492125529
11471102 20 18266173933839290557
12491281 212 18335426802278853273
13140716 1 18410006624314167992
13380535 21 18337118886418367447
13380535 76 18410571747948483947
13897977 150 18409726236417857045
14144814 61 18410009948618809353
14325111 11 18410856576972762985
14648413 74 18408888412609716619
14897335 6 18340200796220673509
15196674 1 18410856551060417482
15442244 35 18195244421266729011
15775835 57 18335426754971013333
16945 1 18338234967798070707
18186145 218 18202012031210253377
20510252 161 18127134301732494889
21501502 16 18410006620351736995
22094290 62 18338797793381868441
2334 1 18266460004093547077
23402539 116 18272360958862234598
23402655 69 18198329677376495413
23463225 33 18335698304489416482
23552423 10 18337106864641512055
23559900 14 18272094890534679420
25 1 18335983056452080621
2748010 2 18338518641686974918
335352 9 18266741272790287798
5104073 3 18409728460741340906
528886 8 18411412886753686114
53812653 166 18341046337362410624
63268167 104 18339083687674107603
7364860 26 18270400469036566278
7832392 63 18340485573710743181

> <PUBCHEM_SHAPE_MULTIPOLES>
287.07
5.51
2.61
0.6
2.79
0.06
-0.01
2.32
-0.15
-0.25
0.06
0.1
0
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.007

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$