53488202
  -OEChem-04242409523D

 27 27  0     1  0  0  0  0  0999 V2000
    0.2278   -1.7452    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288   -0.3614   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.5234   -0.1400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5407    1.5242    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    0.8236    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    1.2741   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -0.8900    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -1.2470   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.2598   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.1288   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    0.5285    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -0.0464   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442   -0.5148   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    0.5931   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.4502    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.5482    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    0.4277    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    1.9092    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.9854   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    1.3981   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -1.5353   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -2.0978    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -0.8196   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    0.7132   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997    1.6084    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.0978    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786   -0.9303   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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 13  3  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53488202

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.45
11 0.2
12 -0.2
13 -0.18
2 -0.57
27 0.18
3 0.06
6 0.06
7 0.45
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 8 anion
4 5 9 11 12 hydrophobe
6 3 4 6 7 8 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>
8

> <PUBCHEM_CONFORMER_ID>
03302A4A00000001

> <PUBCHEM_MMFF94_ENERGY>
12.1049

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040722475740297644
11471102 20 18409168826613629356
11806522 49 18341895177582219729
12500047 106 15574720222211116441
13380535 76 18409454690999742650
13690532 89 18336548227193789730
13862211 1 18337390436095273026
14123238 8 16702302364532518501
14251717 144 18410012130625758375
14252887 29 17131560474365789892
14576447 43 18343860026541776351
14911166 2 18336557061999455574
15477762 27 18342741788808844118
15757776 16 18335981982546778251
17834072 33 18201717388417486925
17834076 25 13045941309254868877
17862501 102 18343581807081496386
19422 9 18060145297553434161
200 152 18343581837499760161
20233049 118 13551191091320693663
20279233 1 17530971276322603291
20606313 2 18408044017670814364
20645477 70 18410291381189516847
21256008 61 18272650147236341777
221490 88 18194125333431394371
23402539 116 18272367542767823197
23402655 69 18410853227336200165
2871803 45 18334572421925745989
29717793 49 17846499214761996389
3060560 45 18260826011933780863
4990 188 18202570570337536133
581208 293 18408885144039539793
602551 16 15338825521641797277
69090 78 18342738537318433247

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.35
1.42
0.77
9.82
0.09
0
1.12
-1.92
-0.89
0.11
0.24
0.01
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
505.552

> <PUBCHEM_SHAPE_VOLUME>
150.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
