69794696
  -OEChem-04252423023D

 30 30  0     1  0  0  0  0  0999 V2000
    0.4868    1.9373   -2.1347 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.3943    1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    3.1535    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.2868   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    0.9136   -0.5379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1244   -0.6471    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -0.0471   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -1.2783   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    1.9389    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -2.1611    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.3733    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -1.3434   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -0.5027    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -2.2193   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -1.7989    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.0895   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.2638   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -1.4481    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -0.0845    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -1.8764   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.4861   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111   -1.5863    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246   -2.5854    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -2.9873    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    1.3811    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.7019   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.1743    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -3.2270   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -2.4803    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    2.0813    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69794696

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
25
49
33
56
63
37
18
64
62
30
50
48
46
72
69
40
13
73
58
53
54
66
43
15
26
42
59
16
67
35
12
60
65
23
44
29
70
41
34
51
38
17
52
45
22
21
47
27
19
31
20
24
55
32
3
4
2
61
9
28
68
36
7
39
11
6
10
8
57
14
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.65
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
5 0.43
7 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0428FB8800000001

> <PUBCHEM_MMFF94_ENERGY>
35.6654

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11754176667020991013
12506688 2 18336548312871972859
12592029 89 17461447111457108428
13134695 92 18269259313874984237
14817 1 12732853977044067837
15422964 175 18412263913275938055
15501101 241 18340476876233326207
15852999 172 17327138111133091582
16945 1 18197197334322083996
17844478 74 18201429238766445782
18186145 218 11025794254335324231
20559304 39 18198635517359570079
20645477 70 17825100665713095375
20671657 53 17530961397407588815
21061003 4 18129929174163939521
21069387 34 14924219353536945490
21524375 3 16477679002805548073
21665056 4 17399511221726364487
23382010 3 13262684767788995391
23419403 2 17974534113447411749
23526113 38 18120057707594084847
2748010 2 18271228435720260742
568465 68 18340755052791392995
58554843 112 17759525856308566131
68419 9 17979677538658423221
7364860 26 18120938566547217565
81228 2 18119817906521653047

> <PUBCHEM_SHAPE_MULTIPOLES>
302.9
5.08
3.01
1.44
3.8
1.06
0.19
-5.46
-0.99
0.11
0.11
-0.13
0.92
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.751

> <PUBCHEM_SHAPE_VOLUME>
183.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$