4794
  -OEChem-04262414303D

 23 22  0     1  0  0  0  0  0999 V2000
   -2.5521   -0.2041   -0.0659 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5619    0.2982   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -1.6801    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630   -1.6132    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.1856   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    1.8443    0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    0.4933    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -0.1813    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.4367    0.5424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8498    0.7272    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -0.3066   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    1.5617    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.4099    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -0.1529   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -1.2455    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    0.3633    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    0.5328    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    1.8012    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208    0.4566    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.9400   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    2.2107    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    0.1167   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -2.0911   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4794

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.97
11 0.66
2 -0.77
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.7
4 -0.65
5 -0.57
6 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 4 5 11 anion

> <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>
000012BA00000007

> <PUBCHEM_MMFF94_ENERGY>
1.9702

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18060702771191587849
10219947 1 11024102144837105594
12932764 1 17749379382407488633
14144814 61 18342457023660409475
14325111 11 18341895233448378273
14390081 3 14490190509599320044
14577589 140 17275107219525681181
15775835 57 18260272944742402923
18186145 218 18410290328347327880
20201158 50 18342458127462047847
20211469 26 12319735843392153161
20645477 70 18335419002550223978
23380061 50 13614228279095489991
23402539 116 14836119906772956089
23552423 10 18338796839651085529
3248919 1 18270667770763300241
93112 12 18411418440399665737
9939556 21 18341895220742908801

> <PUBCHEM_SHAPE_MULTIPOLES>
201.77
6.71
1.37
0.93
0.5
0.11
-0.29
0.4
-0.29
-0.24
0.18
0.46
-0.06
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.183

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$