65041
  -OEChem-04182420203D

 23 22  0     1  0  0  0  0  0999 V2000
   -1.3068    1.7821    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    1.4035    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    0.7178   -1.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    0.4857   -1.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -2.0960    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -0.8381    0.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -0.6226    0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    1.0323   -0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6502    0.3877    0.5459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5210    0.0287   -0.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5697   -0.3661   -0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0487   -0.9865    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.9284    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    1.7712   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.2787    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -0.4828   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -1.2078   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    2.1843    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    1.8880    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.6670    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    0.0789   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.0649   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -2.7562    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65041

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.34
11 0.34
12 0.66
13 0.45
18 0.4
19 0.4
2 -0.68
20 0.06
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
41

> <PUBCHEM_CONFORMER_ID>
0000FE1100000001

> <PUBCHEM_MMFF94_ENERGY>
16.2528

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.996

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18261379057887666273
12897270 3 15719671056198487979
13024252 1 14129349459612949517
14115302 16 18334579031405687087
14128692 85 18187368757163849310
15219456 202 18339631356308222880
15310529 11 17603874441493225103
15775835 57 16805601413221530622
16945 1 17988927760015518407
20201158 50 18272644628161382870
20645476 183 17240754056668520643
20653085 51 16805608044603556581
20711983 138 18339648931409168411
20711985 344 18195229049568694865
21061003 4 17561083592513810344
23552423 10 17894628183940570906
23559900 14 18339069403536229130
2748010 2 18197487635308940103
5084963 1 17967534575174665210
75552 356 18339922623957944318
81228 2 17700706068588931480
9939556 21 17676207952920266772

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
4.82
1.59
1.12
2.39
0.13
0.18
1.42
0.13
-0.59
-0.39
-0.14
-0.31
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.602

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$