70522774
  -OEChem-05052418053D

 37 38  0     0  0  0  0  0  0999 V2000
    7.8170    0.2476   -0.0495 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -0.1168    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -0.4205    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    0.0291    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    0.0807    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -0.0695    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -1.1037    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    1.1127   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.1531    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    1.0634   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.4007   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -1.2382   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -1.0935   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    1.3046    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725   -1.0438   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    1.3545    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    0.1802   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187   -0.2156   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237    0.6467    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8285    1.8359    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -1.9556    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    2.0030   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -2.0388    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    1.9075   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -2.0697   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -1.8351    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882   -2.2186   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019   -0.7538   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -2.0650   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    2.2404    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.9668   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    2.3152    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    0.2472   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -1.1794   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5087    0.2743    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6748    2.2519   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4080    2.4144    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70522774

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 -0.15
11 0.28
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.11
18 0.42
19 -0.29
2 -0.36
20 -0.3
21 0.15
22 0.15
23 0.15
24 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
37 0.15
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
6 4 6 7 8 9 10 rings
6 5 13 14 15 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0434179600000001

> <PUBCHEM_MMFF94_ENERGY>
61.7496

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 11314313862395846086
11089746 13 17917708020399180209
11315181 36 17203612618544068875
11796584 16 17632296808450178223
12091667 2 18272370897923251831
12236239 1 18343020008622525799
13167372 99 18412265008851047761
13533116 47 17703792488270564662
14251764 18 18410291406373433169
14251764 46 18411699889353280561
14428016 248 17749117703394377900
14933364 13 18409449185310202197
15048467 5 18413107260653977657
15183329 4 18131914841146315491
15461852 350 17632570579499732253
16087824 20 18337390423569645565
18006028 8 17632577158187200240
18335252 98 11241969269837415721
195137 175 18272378580601925297
200 152 18059856182204463290
20281389 69 18409448086141693241
20621476 66 18411421705244730173
20621476 8 18412265016865703086
21267235 1 18410016538095634422
21304253 13 18410011061264109973
21315763 28 18341893022178452703
220451 1 16660638583158548347
22224240 67 16343699946206401574
23402539 116 18272647991025739279
23536379 177 18272088309964403603
23559900 14 18265048214632395288
28498 318 18059860541343106894
29717793 49 17989491818413426070
335352 9 18335420196450431647
4073 2 18115310101937086570
4325135 7 18342176670176493764
4340502 62 15357694188898631170
4463277 17 18409448089977399741
5385378 56 17458622272695837931
59567204 34 18342458098378991609
59682541 35 8646478609947036446
59755656 520 17530678840199710499
6328613 192 18342740732664056049
8209 1 18411136943700094806

> <PUBCHEM_SHAPE_MULTIPOLES>
405.79
22.09
1.54
0.71
20.25
0.17
0.01
6.26
-0.09
0.85
-0.01
0.16
-0.03
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.242

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$