110459647
  -OEChem-06192423253D

 24 25  0     0  0  0  0  0  0999 V2000
    5.1754   -0.9457   -0.0085 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -1.4417    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.5249    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318   -0.9677   -0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    2.3732   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    1.9999    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.0342   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.0033    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.7775   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.3272    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -0.2132    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -0.5505   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.5950    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    0.6110    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -0.2762   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    2.9534    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    2.9397   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    2.3903    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    2.3929   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    1.5989   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -2.1585    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -2.6314    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    1.2332    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.2610   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  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 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110459647

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 -0.15
11 0.57
12 0.11
13 -0.15
14 0.26
15 0.36
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.48
4 -0.56
5 0.14
6 0.3
7 -0.14
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_CONFORMER_ID>
06957AFF00000001

> <PUBCHEM_MMFF94_ENERGY>
40.6148

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575123333615330
11471102 20 18409447024472205957
11806522 49 18410293601101714916
12032990 46 18410857637687195388
13288520 33 18341052913474279430
13690532 89 18410856555355378283
13862211 1 18410007719858304442
14115302 16 17822021929294983038
14251717 144 18410855481898585823
14252887 29 18060426785294000366
15196674 1 18410575067494038560
15442244 35 18412829053931406785
15536298 74 18272087236011531120
15848700 24 18411414007919576332
16945 1 18338517439592095012
187816 3 17748830696051039378
200 152 18272086080417246234
20201158 50 18335140881863447587
20645477 70 18411138064871409471
20871998 22 18200320905059455854
21267235 1 18411427201890518838
21501925 9 18411695487048836000
221490 88 18191311687228406739
23402539 116 18340762650461653319
23402655 69 18411412895971452773
23463225 33 18410856555344874348
23557571 272 18129669582731345924
23559900 14 18338792415819206361
2748010 2 18121502628923698060
2871803 45 18334011657920930070
4463277 17 18411421696079971036
5104073 3 18411700976138529305
7364860 26 18269835478931617808
83771 10 18410573968045616908
8809292 202 18187932806265187594

> <PUBCHEM_SHAPE_MULTIPOLES>
298.8
8.85
1.98
0.61
3.33
0.86
0
-4.4
0.06
-0.3
0
-0.1
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.324

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
