70187067
  -OEChem-05072416123D

 32 33  0     0  0  0  0  0  0999 V2000
    0.6875   -2.9953    0.0013 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    1.6340   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    1.0567    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.2333   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.1297   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.8650   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    0.2865    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    0.2840   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -1.5082    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.6039   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.7520    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.5977    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    0.5952   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -1.7694    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -0.7133    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    1.2946   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906   -0.0641    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248    0.3753    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    1.8975   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    0.1699    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    0.1655   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    0.7191    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    0.7147   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182   -2.7893    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9873    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    2.2340   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    0.7529   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    0.7539    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5280    0.9720    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -0.5047    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    0.9513   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70187067

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
28
19
27
21
5
26
6
7
14
9
3
10
12
2
11
29
13
17
31
16
25
30
15
20
22
18
23
24
8
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.11
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
18 0.66
19 0.06
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.23
4 -0.57
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
6 5 7 10 11 15 16 rings
6 6 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
042EF83B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.339

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18334576845467819233
11401426 45 16587740941437200821
12107183 9 17405715779248728073
12236239 1 17775005665545866752
12403259 415 18040712520227327140
12592029 89 18336261241410515890
12730499 353 18408047299184051714
12788726 201 17203616939222880467
13167823 11 18341611478113292495
13533116 47 18130506340438401362
13631057 29 18200308969915507039
13760787 19 18131066035344331823
14341114 176 18412269415392424357
14341114 328 18060139821428174139
14787075 74 18201717388101306915
15048467 5 18412826880878486401
15342168 16 18262523714275861364
15375358 24 17313110743316935777
17349148 13 13984665824025494435
17834072 33 18342175561547443021
17980427 23 17023474181998460550
200 152 18342175549105646385
20279233 1 17458070347954548152
20344682 1 17967812751600636101
204376 136 18409450306328392922
20600515 1 16153438228873549909
20645477 70 18337108952280610414
21065198 48 18201443519406059257
21267235 1 18200600202851828598
22079108 93 18271519901007185984
22224240 67 18335697281954624289
22854114 59 18333452036461668140
23402539 116 16950558909109100919
23557571 272 16951129452327520223
23559900 14 18410569634919643673
239999 70 18271529684911648710
300161 21 18335416855656880533
335352 9 18411141338744109182
33824 294 18334858281879884826
3545911 37 18411420626712170660
4072396 5 14562525176346489313
42630746 31 18412262818449219334
4325135 7 18411698815843604367
4340502 62 18411420626290268467
474 4 18341614854237324544
474229 33 18410293648404799730
5104073 3 18188773834097663513
542803 24 17704355459228973265
5486654 2 18341897428034215630
59755656 520 18410569626366768846
621550 34 18186796933433435478
69090 78 18186519908090536883
77492 1 17703784765676123586
77779 3 18411700941952668437
8272917 22 18270123387737299615

> <PUBCHEM_SHAPE_MULTIPOLES>
379.35
12.02
2
0.93
5.94
1.74
0
-4.09
0
-1.92
0
0.43
-0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.293

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$