71271292
  -OEChem-04192419523D

 30 30  0     1  0  0  0  0  0999 V2000
   -4.7849    0.4245   -1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    1.5977    0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    1.3418    0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -0.8370    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -0.6119    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -0.7553    0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2353   -0.2280   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -0.1430   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -1.1889    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.5497   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -1.2721   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.0644   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.1939   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    1.1426    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    0.0135   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    0.0958    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    0.1409    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -1.5600    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -1.5218   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.7349   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.9561   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -0.4627    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514   -1.2814    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -2.1593    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -2.2187   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    1.9500    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -2.0850   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    2.1020    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    1.2669   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978    1.3867    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71271292

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.09
16 0.63
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.65
30 0.5
4 -0.57
6 0.06
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 1 2 10 anion
3 3 4 16 anion
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043F837C00000001

> <PUBCHEM_MMFF94_ENERGY>
35.3885

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17418084421704196280
114248 4 10879990268075669630
11471102 20 18272086102372104732
12119455 92 18201717353567443494
12236239 1 16988841683442748623
124424 183 18334856121658638093
12500047 106 17967530181903442291
12507557 5 18409449219564660033
13675066 3 18410857689458885498
13922767 16 18272651263959513184
14251718 22 11527941270791151198
14252887 29 18341342127876841614
14350574 20 9439395852639408941
15375358 24 18411139129844009026
17834072 33 16988553636891813972
200 152 17847056679978616957
20279233 1 18334299760232729583
20645477 70 18201436913593747838
20871999 31 11527668536626652803
22485316 2 17603583023609247362
23402539 116 16298382469996334655
23402655 69 17845931832307386253
23557571 272 17677046828984826292
23559900 14 18113908109127687158
26918003 58 18334011687690159282
3268164 11 13758076264592305113
4214541 1 18259705610038569211
4463277 17 18411421718192935700
5104073 3 18409732837307747194
602551 16 17022906795412257674
90127 26 18201166472334726828

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
11.39
1.39
1
0.24
0.12
-0.04
0.96
-1.8
0.11
-0.15
1.03
-0.14
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.466

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$