114419
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.2407    1.3844   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.7681   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.7484    0.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4709    0.2067   -0.2408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1369    0.7476    0.6213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6435    0.9366    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -1.4763   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -1.2780   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.9734    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    0.3645    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.7743   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.4857    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    1.3283   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -1.1987    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    0.6650   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.2545    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    2.0065    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    0.5716    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -2.5566   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -1.1103   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -1.7615   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -1.7867    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    1.4225    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -0.1269   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -0.0759    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -2.8086   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -1.3350   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -1.8370   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.6559    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.0771    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    1.0150   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  6  0  0  0
  5  6  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114419

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
52
34
29
14
11
49
32
36
44
56
55
7
46
28
12
39
27
41
33
10
37
13
40
16
51
50
58
43
20
30
6
53
57
26
9
22
47
3
45
24
31
42
18
19
25
5
8
23
15
4
38
17
2
21
35
48

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 -0.3
13 0.66
2 -0.57
29 0.15
3 0.14
30 0.15
31 0.06
5 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001BEF300000034

>  <PUBCHEM_MMFF94_ENERGY>
47.1613

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18188494545153648383
12423570 1 15261978639272886028
12524768 44 18408610240315273746
12932764 1 17385443202767438683
13380535 21 18265065784984867891
13380536 305 18336555936227712295
14128692 85 18341897355035654263
14181834 199 18333724741114959356
14344429 50 17967816020139462702
14993402 34 18337679598387976582
15219459 52 18412269402159388943
15775835 57 18335424628946592045
161256 15 18187647959839304924
16945 1 18263646173523217043
18186145 218 18040718039603193391
21501502 16 18263077880868051155
23419403 2 16111682170195574986
23552423 10 18411136926663111631
23559900 14 17986402303074020684
241688 4 17690851064085136346
2748010 2 18337398235201786719
3286 77 16877937226888264347
5084963 1 18128821845722201507
528862 383 18187646937536640513
528886 8 18335980964581487336
53812654 25 18272921748120064681
63268167 104 18334577957685130689
7364860 26 18272654554125981960

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.64
1.86
1.03
2.93
0.03
-0.09
0.13
-0.15
-0.89
0.47
-0.47
0.03
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.255

>  <PUBCHEM_SHAPE_VOLUME>
148.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
