9543589
  -OEChem-04192403063D

 50 49  0     1  0  0  0  0  0999 V2000
   -5.8959   -2.8359   -0.2481 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7639    1.9878   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.6568    1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.3314    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    0.0508   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    0.2524   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.4875    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.2080    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -0.1161   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    0.3820   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -0.6732    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -0.1364    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -0.3124   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941    0.4261   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -0.9265    0.2241 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4816   -0.1198    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668   -0.2358   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7119    0.4107   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441    1.2165    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -0.0141    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -1.4258    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.3232   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    1.1440   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -0.0343   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    1.3473   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -0.1036    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -1.5798    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.0680    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -1.3029    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -0.4908   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    0.9764   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    0.1439   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    1.4755   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -1.7608    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -0.2728    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    0.1407    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741   -1.2319    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.6177   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.7816   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889    1.5210   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599    0.1653   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683   -0.8933    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    0.1585    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4831   -1.2150    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9692   -0.7287    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968   -0.2930   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061    0.1194   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6211    0.0090    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    1.5030   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8063    2.9285   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 50  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9543589

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
25
51
38
39
14
50
29
2
17
57
8
18
45
6
19
26
60
11
13
7
23
40
9
56
34
37
58
24
44
46
53
32
31
55
15
22
10
54
59
43
28
16
30
33
36
35
20
48
12
52
27
5
41
3
21
4
42
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
15 0.23
17 0.06
19 0.66
2 -0.65
3 -0.57
50 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00919FA500000001

> <PUBCHEM_MMFF94_ENERGY>
5.2357

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18131073749142577411
12089408 11 18113898282690438938
12091667 2 16370721535602203223
13885169 127 18413389839026021571
14123256 10 15646768994882011858
14251764 18 17676202468605719144
14251764 46 18410855468723384142
14428016 248 17748832925693175100
14729087 3 18343300358185949185
15510794 2 18060424612367849974
17093844 174 18411981378169870363
21095123 145 11458429041623317834
21360442 43 18336262466152136239
21362267 313 18262794070299115400
21792961 116 16702307828263617338
232437 2 18409449206737942730
23521765 1 18341894104589436450
28498 318 17704075084544410854
33684 2 12607407689908291694
59567204 34 18341331098844489537
59682541 35 11314312759027061996
67123 10 18409166641414077614
8209 1 18113617898561464502

> <PUBCHEM_SHAPE_MULTIPOLES>
385.21
36.7
1.61
0.79
61.76
0.53
-0.03
-6.45
1.63
-6.11
0.08
-0.36
-0.1
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.853

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$