439378
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -1.6650    0.9069    0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -1.8997   -0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -0.1352    0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.3648   -0.8555 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    1.5893    0.5959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    0.2195   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.2195    0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4906    1.0719   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.5478   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -0.5897    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -1.0084   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -0.5573    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -0.8112   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    0.5836   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.1947    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    1.0932   -2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    2.1154   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.6083   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    1.9741   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    1.5914    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -0.7675   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -2.0892   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -0.8467    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    0.5075    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728   -1.0802    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -2.4146   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439378

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.66
11 0.3
18 0.37
19 0.36
2 -0.65
20 0.36
26 0.5
3 -0.57
4 -0.73
5 -0.99
7 0.33
8 0.06
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 10 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0006B4520000000B

>  <PUBCHEM_MMFF94_ENERGY>
18.2619

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 15936411156680040899
12251169 10 17917993892820846247
12897270 3 12107796202330232924
12932764 1 18271810154802299205
13296908 3 17749103422258437277
14350558 41 18186808014633805047
14390081 3 12247687062827589639
15775835 57 13686300166520653207
20201158 50 16950562185995295499
20281407 28 18187928335304114790
20361792 2 17603872216984885637
20645464 45 12391512005355720053
20645477 70 18260539065585642039
20653085 51 9294995895098954598
20671657 53 16443066105625851500
20711985 344 16516514500358500789
20767249 442 13758079567242950155
20828058 19 18408601470377021431
21119208 17 11891329842127523266
21293036 1 15502377837202039317
22485316 2 17676763206229054666
230 275 13542471959527337905
23402539 116 16660636328907047614
305870 269 13686305646867424204
449060 23 17748829587759494699

>  <PUBCHEM_SHAPE_MULTIPOLES>
219.38
6.43
1.38
1.12
0.76
0.15
0.03
2.91
1.28
-0.44
-0.07
0.46
-0.16
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
417.305

>  <PUBCHEM_SHAPE_VOLUME>
134.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
