60726
  -OEChem-04162411203D

 32 33  0     0  0  0  0  0  0999 V2000
    5.5369    2.3949   -0.6544 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -2.4390    1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    2.4765    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    2.3047   -0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    0.0629    1.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -0.4664   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.3384   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.5856    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    0.3362    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -1.1038   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.4871    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -1.9796   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.5669    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -1.8605   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.5018   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -0.7527    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    1.7889    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.3848   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    0.1303    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    1.1988   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    0.2786    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894   -0.0886    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -1.0184   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -2.5699   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -2.3563   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    0.7149    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.0275    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790    0.6841   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -1.5770    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    2.2126   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869   -0.0284    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    3.4176    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60726

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 -0.15
11 0.4
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 0.66
18 -0.15
19 -0.15
2 -0.57
20 0.11
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.5
4 -0.57
5 -0.9
6 -0.14
7 0.09
8 0.1
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 17 anion
6 13 15 16 18 19 20 rings
6 6 7 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000ED3600000003

> <PUBCHEM_MMFF94_ENERGY>
70.2459

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17822286847657745986
10498660 4 17703790318652242752
10871710 139 18339077198242592429
11046707 91 8790893973097116700
11552529 35 17241900984571792890
11640471 11 18412824659699678675
12173636 292 18262801898832888658
12236239 1 18339918320079220398
12403814 3 18341614854279282131
12633257 1 15792023319331749276
12788726 201 18269261542974521495
12892183 10 17603875489581244577
13583140 156 17535183346618554667
14251764 38 17757260488820398221
14251764 75 18270976639137377569
14739800 52 17982429784716193392
15163728 17 17916041087277181237
15342168 16 18040723588210355740
15534591 1 18412262860934921895
15775835 57 18413109463270625898
16752209 62 17774420772789582143
18186145 218 18041273353179050774
19868273 293 17989767808353181926
20645477 56 17846225513116843935
20715895 44 17545031612076562689
20739085 24 17603868863032340804
20871999 31 17417527020743188839
21475661 188 17460869584448001061
21756936 100 18263651821790099290
21864079 5 18335140916529173420
22620623 9 16773217605055285311
23227448 37 18408325484400273917
23402655 69 18341895216775047604
23466295 7 12678887017238283701
23557571 272 16772941670380943634
23559900 14 16845574223686362626
268830 7 18040424508690401248
2838139 119 18116984499691471861
312425 83 17915758646376019316
3268164 11 17560228249534212711
3472631 163 18272373083070205797
4028521 119 17988649622534540224
4175511 318 17918273173143219311
474 4 18186798084563843730
5104073 3 17749665316209275056
633830 44 18334858312187333382
636775 72 17979355593339967120
77492 1 18341035402581890326
7808743 9 18342739636772142601

> <PUBCHEM_SHAPE_MULTIPOLES>
394.94
9.76
2.7
1.38
6.99
0.97
-0.12
8.57
-0.58
-1.43
-0.2
-0.44
-0.54
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.399

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$