11404892
  -OEChem-04262423033D

 50 49  0     1  0  0  0  0  0999 V2000
    8.4488   -1.4632   -0.0028 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6961    2.0234   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    1.2633    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -0.5758    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.0601   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.0611   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -0.6394    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -0.3996    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -0.1252   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8509    0.2574   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.7623    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131   -0.2322    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.2449   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3659    0.4463   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.8929    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6231   -0.0175    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -0.3095   -0.4072 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8742    0.6289   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    1.0421    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -1.6647    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -0.3773    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -0.2990   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    1.0336   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    1.1523   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.1725   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.7331    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.4001    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -1.4892    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -0.1805    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    0.9635   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -0.3210   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7702    1.3468   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208    0.0324   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -0.5706    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.8504    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -1.3195    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0310   -0.0238    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591   -0.4221   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147    0.8405   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2684    1.5349   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592    0.2207   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186   -0.7801    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -1.9709   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7170   -1.1073    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5446    0.2304    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -0.2484   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8266    1.7192    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9996    0.3719   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7609    0.2840    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505    2.9146   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 50  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11404892

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
25
13
24
20
49
14
36
39
31
6
4
37
41
7
56
17
55
10
51
26
32
50
5
48
40
18
57
22
11
12
34
15
16
43
23
46
28
21
54
35
38
27
29
3
44
8
42
2
9
45
30
53
52
33
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
17 0.29
19 0.66
2 -0.65
3 -0.57
50 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00AE065C00000001

> <PUBCHEM_MMFF94_ENERGY>
4.2132

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17847064394425871419
11638347 137 15791725291962277168
14251764 18 18130793360386611881
14251764 46 18411138027018433407
14428016 248 17275109436156236697
15510794 2 18410016533484903003
155225 1 18130786794088647560
16120349 18 18411417340740682796
21150785 3 16917068858405208247
21362267 2 18338784706939492389
21362267 313 18189330170170408571
22224240 67 17967250905675830091
232437 2 18333733503159940403
23521765 1 18341895182441695959
23581129 1 18409449171882182815
246663 6 9583519824060489559
33684 2 18130787841638414463
59682541 35 17821732741347929339
67123 10 18413671314546031687
8209 1 12103843454213627591

> <PUBCHEM_SHAPE_MULTIPOLES>
385.21
39.82
1.19
0.78
49.96
0.35
-0.06
5.82
-3.76
-3.28
-0.04
-0.44
0.09
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.497

> <PUBCHEM_SHAPE_VOLUME>
248.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$