23623778
  -OEChem-04192421153D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.9985    1.5112   -1.2607 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.7893    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4091    0.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6241   -0.7507   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.1856   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.0437    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -0.8077    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -0.5149   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.1133   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -0.9047   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.2026    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -0.5199   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -1.8357   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -0.9660   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -2.2639   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -0.2507    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    1.0413    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -1.8750    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -0.6082    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -0.2483    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.5951   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -0.3322   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    0.1558   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -1.4633   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.2214    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.2837    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -0.1492   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009    0.0158    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23623778

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
3 -0.11
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 1 2 9 anion
5 3 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0168786200000001

> <PUBCHEM_MMFF94_ENERGY>
19.9021

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.618

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18271821081642257086
13024252 1 17167865257398541191
15310529 11 17203328866944404406
15775835 57 18042402430923654084
16945 1 18115569548221383119
187816 3 17749383801876380787
20653085 51 17843413873164334200
21524375 3 17614007287347125336
228727 97 18187358822503677571
23402539 116 18334285500514195022
3248919 1 17748837306448988278
369184 2 18335984186028596306
5084963 1 18333729100612298492
54338 74 17676207987169417044

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.45
1.46
1.13
6.11
0.64
0.3
-0.99
-0.46
-0.93
-0.04
-0.41
0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.684

> <PUBCHEM_SHAPE_VOLUME>
135.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$