6393235
  -OEChem-04252408463D

 31 31  0     0  0  0  0  0  0999 V2000
    3.4088    0.4784   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    1.9134    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665    0.6280    0.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.3719    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848    0.1982   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    0.9415   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -1.4063    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.2286   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -1.1192   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.6757    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.1315   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -0.3837    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -0.2655   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -1.7500   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    0.3870    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    0.0657    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.7772   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -2.4384    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    2.2572   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.9533   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -1.6212    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    1.0790   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -0.7423    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487   -1.2424   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -2.1966    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013   -1.8985   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -2.2492   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    1.2577    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487    0.6662    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389   -0.7939   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023    2.4543    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6393235

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.18
11 -0.14
12 0.42
13 0.37
14 0.06
15 -0.29
16 -0.3
17 0.15
18 0.15
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.15
28 0.15
29 0.15
3 -0.51
30 0.15
31 0.4
4 0.03
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 anion
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00618D9300000005

> <PUBCHEM_MMFF94_ENERGY>
51.597

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18342457049472424038
117890 112 18273495667678708816
12091667 2 17989204862916066183
12236239 1 18261109682245259170
12507557 5 18341898502393465185
13533116 47 18200872882258107314
13862211 1 18334289894576890442
14251764 18 18113902688377201903
15048467 5 18060700571952028264
17834076 25 14189577446580976342
200 152 18273214209786785259
21150785 3 16845563219737434061
21267235 1 18336834190522451699
21709351 56 18335976554045765733
23402539 116 18342734134913391654
23402655 69 18412543176818686309
23536379 177 18411136931205635242
23559900 14 18131064965791980208
2916195 48 18131061679962657256
3545911 37 18412827971915866849
4072396 5 18335975394536626586
4214541 1 18410293623283433181
42788 4 18413107277538454138
441001 317 17846782871455538417
4463277 17 18409166623796572876
5104073 3 18262242234597839377
59755656 215 18271813380860984286

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
14.24
1.44
0.66
7.48
0.03
0
1.16
1.77
-1.63
0.02
0.13
0.02
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.725

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$