2811250
  -OEChem-05251306383D

 27 27  0     0  0  0  0  0  0999 V2000
    1.8642    3.0274    0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -1.6225   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101   -0.7900    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    1.2859   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    0.4861   -0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -1.1445   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    0.3381    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -0.6421   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -0.3953   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    0.1662   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.4902    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.1946    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.8503    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.4406    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    0.0682    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.8916    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    0.9722    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099    0.9939   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897   -1.2704   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -1.2885    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.4814   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    1.6206    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.5028   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -0.9166   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895   -0.1901    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6215   -1.8823    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694   -0.3169    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2811250

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
45
36
52
24
5
34
49
19
25
29
35
27
48
31
21
32
30
20
28
39
4
23
22
33
7
37
26
43
40
2
18
15
12
16
13
38
44
17
3
42
50
14
41
8
9
6
10
11
47
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.43
11 -0.14
12 0.11
13 -0.15
14 0.16
15 0.66
16 0.14
2 -0.57
21 0.37
22 0.15
23 0.15
27 0.5
3 -0.65
4 -0.57
5 -0.55
6 -0.62
7 0.06
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002AE57200000001

> <PUBCHEM_MMFF94_ENERGY>
31.9011

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17385442120314354657
11471102 20 18410293631525266572
12236239 1 17918275350412043842
13167823 11 18342172310811536295
13533116 47 14261359003572133014
15196674 1 18410855507372834534
15242439 84 18040154024276421155
17834072 33 18342175604877080095
17844677 252 18410863174575481073
18186145 218 17821999952200224987
19433438 28 18186239546143267537
200 152 18131068229829909915
20645477 70 18412265012681973342
21267235 1 18412270510619608374
212847 35 18334017202671078820
21452121 103 18270952566135333656
21709351 56 18412536613976783077
221490 88 18191874628823885114
22289505 5 18336540530232944748
23402539 116 18131062723702987565
23402655 69 18342175574400696524
23558518 356 17611180851337737170
23559900 14 18341327894180883352
3060560 45 18059864969544151190
351380 180 18410011044305117529
42 15 18334577936373649151
4214541 1 18410573981579235297
42788 4 18410573981041256071
4463277 17 18410293606151140740
5104073 3 18338234976414172107
522135 26 18334858320576359622
542803 24 17095245812945141711
58051976 100 18339642347182423935
69090 78 18411979182777138511
7364860 26 18341049743841545664
77779 3 18410012161001694311
9971528 1 18342734131172649928
9981440 41 17474943706840440728

> <PUBCHEM_SHAPE_MULTIPOLES>
307.64
11.91
2.09
0.6
12.57
1.73
0
-2.31
-0.08
-1.74
0
-0.08
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.113

> <PUBCHEM_SHAPE_VOLUME>
183.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$