44162958
  -OEChem-05052411153D

 30 31  0     0  0  0  0  0  0999 V2000
   -6.5476   -0.5964   -0.4322 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    2.1725    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -2.1568    0.2173 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9531   -1.5659   -0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.0070    0.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -1.8469    0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    0.3691    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.9630    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.5669    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.1787    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.7527    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -1.3968    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -1.0856    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    0.6594   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    0.4433    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    0.9025   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    0.2571   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    0.0410    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496   -0.0521   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    0.3874   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    1.4775    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.1387    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    2.2536    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    0.8977   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    0.5116    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.6219   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    0.1896   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -0.1964    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    0.6778   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -0.3266   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44162958

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.18
11 0.03
12 0.37
13 0.77
14 -0.15
15 -0.15
16 -0.29
17 -0.15
18 -0.15
19 0.11
2 -0.57
20 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.86
30 0.15
4 -0.57
5 -0.42
6 -0.66
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 4 acceptor
1 6 donor
6 11 14 15 17 18 19 rings
6 5 6 7 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02A1DF8E00000001

> <PUBCHEM_MMFF94_ENERGY>
63.3513

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334296482993399993
11401426 45 11746935403910226993
11405975 8 11455881477550626445
11471102 20 18411133623711552098
12011746 2 18408326600595892205
12236239 1 17489590078185310473
12403259 415 18336536196880182509
12553582 1 18059847355192374481
13140716 1 18196082468497740848
13583140 156 16805327720810092952
13760787 5 18339362967912045202
13862211 1 18341892974680656938
14386348 63 17894914027484337377
14911166 2 18341897411382068508
15048467 5 14056716867948405748
15196674 1 18339359660966529969
15961568 22 16443353082983228916
16945 1 18412819192554548512
18186145 218 17988634216244321240
200 152 18272644641726539289
20645477 70 18335978662458346402
21065198 48 18059579040707245417
21267235 1 18202006529314780263
21618674 57 12391517485712722143
21641784 216 18187942629135599100
2297311 6 15913335693152208441
23402539 116 17346602962779365953
23402655 69 18342171129505391829
23557571 272 17312814966669205797
23559900 14 16950564337626243882
23569943 247 17558851489521391862
2748010 2 18052252092651383904
34797466 226 16805334287688280102
3545911 37 18408604781322228206
4325135 7 18260267464633120007
4990 188 17489315170192398964
5104073 3 18339919295094553289
542803 24 17967249789221521357

> <PUBCHEM_SHAPE_MULTIPOLES>
389.96
12.78
1.64
1.09
3.96
0.52
-0.17
0.17
-3.52
-1.46
0.16
0.36
-0.21
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.679

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$