7314659
  -OEChem-05092413503D

 31 32  0     0  0  0  0  0  0999 V2000
    3.5103   -3.3792   -1.1591 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    2.5102    0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    1.3414   -2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    1.8811    1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    0.3532   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    0.0894   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.2377    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    0.7066   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.9171   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.5009   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.2260   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.9687    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -1.7526   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -0.9542    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    0.7544   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.3641    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -1.5401    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -1.3436    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896    0.3652    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -0.6838    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -1.2077   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    1.0746   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -0.3177    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -1.5097    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    1.5743   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.3541    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -2.4336    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -2.1636    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6203    0.8788   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5944   -0.9876    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    2.9488    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7314659

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.18
11 -0.14
12 0.54
13 0.11
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
4 -0.57
5 0.01
6 0.03
7 0.09
8 0.54
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
006F9CE300000001

> <PUBCHEM_MMFF94_ENERGY>
72.3661

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12823303385943149275
10670039 82 14045754728329103802
114674 6 18335141942858325482
11595378 159 16486983868878609195
11796584 16 17895475830418045211
12035758 1 18199450122912690778
12507560 40 18412261714431764261
12596602 18 17059771229985002715
12633257 1 18269537447230423698
12644460 14 17989488528521192132
12670546 177 9295287248991394273
12892183 10 18343018882871829705
13533116 47 18343309132867594307
13583140 156 17702655696225984307
13675066 3 18335138696315716829
13955234 65 18202281399296752882
14211702 104 17896609573626826171
14251740 57 18336838549624405703
14251758 9 17968100760172416381
14251764 30 17558566703251353902
14252887 29 18335421261765727552
14341114 176 18411419526910626697
14341114 328 17489867171957619651
14528608 73 12463570669362646793
15142526 21 17199929361769932456
15342816 4 17022905627323538702
15475509 84 17273696451618211776
15664445 248 17604729853530216164
15885798 251 17458343031328642709
1813 80 16370727032674818575
18186145 218 10591765410882970247
19377110 9 17060334180545033671
20397935 70 18411142441844231403
20645477 70 18341322319155253111
21065199 12 18411135827367573337
21304303 282 12977312104700906074
21859007 373 17750498604368570141
2215653 11 18260831450143300999
23559900 14 18187939352106362391
238 59 10809632463401137732
239999 70 18187086157074590138
2838139 119 12893631543001659226
3004659 81 15285358392585956362
3060560 45 10737286840287706040
316301 35 17968090872577797154
341906 21 14549013278211232099
3421961 26 18270684160532971318
474 4 15769779091321843449
5104073 3 18408330982290761841
5924683 9 18268425914564374207
6823239 73 18187941559646075758
7808743 9 13325985859876729082
8272917 22 18201999941204258756
960060 61 14562537284128438887

> <PUBCHEM_SHAPE_MULTIPOLES>
399.92
12.11
2.47
1.55
15.13
1.12
-0.13
3.23
4.49
-4.13
-0.24
-0.57
-0.02
2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
843.3

> <PUBCHEM_SHAPE_VOLUME>
225.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$