69803454
  -OEChem-04262416413D

 24 24  0     1  0  0  0  0  0999 V2000
   -3.5926   -1.9411   -0.2209 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.1422    0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.4758   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    0.2013   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -0.0189   -0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9896    0.6081    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.6834   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.0773    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.8867   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    0.1261    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.8252    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    0.7156    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -0.3910   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222    0.2354   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    0.9042   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -0.4528    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.2605   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.0966    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    1.1024    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    1.6583   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662    0.3996    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    0.5358    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    1.7960    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.9297   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  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 12  1  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
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69803454

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
18
12
7
20
6
15
13
11
16
2
19
5
8
4
17
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.15
11 0.2
13 0.66
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.65
24 0.5
3 -0.57
4 -0.14
5 0.37
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 1 5 12 hydrophobe
3 2 3 13 anion
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
04291DBE00000001

> <PUBCHEM_MMFF94_ENERGY>
25.9429

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.438

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16415194593957978393
10465860 250 17561081410485768833
11062470 55 17632858607420422232
11206711 2 16298651833507915455
11769659 78 18341608256734865743
12032990 46 16950572090253183497
12251169 10 14764340548773212088
124424 183 17346596366157654345
12500047 106 18272083877716169319
12932764 1 17749656446553103897
13675066 3 16988842782769746772
13705890 14 18410289259037478274
13760787 19 18131636715774655741
13760787 5 16081078277659105545
14289901 80 18057881544713954161
14350558 41 18341618169382234959
14911166 2 16515398599288133119
14993402 34 14923660882759328502
16945 1 16515675676239594129
17834072 33 18338240478409884276
17834074 16 18341894116852326967
18186145 218 15719674350411958997
19026448 4 18272081738427103033
19026448 5 18342180011376525061
19422 9 18337955696392511301
200 152 18343300379444351954
20201158 50 18040719143362406794
20281475 54 18407758127472861750
20528008 55 12391504278561770440
21293036 1 16008751311751563124
22485316 2 18409444773983215270
23402539 116 17240756281456032358
26918003 58 17988922258363008682
2748010 2 16155411998337559865
4072396 5 15625661583931869285
449060 23 18040711480866398735
76465 3 18041826360098591786

> <PUBCHEM_SHAPE_MULTIPOLES>
261.74
7.52
1.35
1.09
2.05
0.66
0
2.23
-0.29
-0.75
0.19
-0.26
-0.18
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.26

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$