24986
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
    2.0541   -0.9390    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    1.1822    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    0.0845   -1.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4063   -0.4493    0.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2490   -0.7562   -0.3127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5696   -0.6631   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -1.0926    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    1.3722   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    1.0497    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -0.0347   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -0.4772   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    0.7236    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.2049   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -0.8188    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.6780   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.7192   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -0.1921   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.7050    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.1797    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383    2.3604   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    1.7273    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.2980   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.2506   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    0.8105    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    1.6636    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    0.6495    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24986

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 0.28
2 -0.57
20 0.15
21 0.15
3 0.14
4 0.14
5 0.06
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000619A0000002A

>  <PUBCHEM_MMFF94_ENERGY>
48.4705

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7981757761653734671
12932764 1 16630237069850317914
13024252 1 15502373431056204039
13296908 3 18201723929541980326
14144814 61 18261109664854406498
14325111 11 18343301448912262102
15775835 57 17704075096527258600
16945 1 18040723562430093095
17844478 74 18187657902540771953
200 152 18272357715961680567
20201158 50 18333729130629752682
20645464 45 18335140873489764722
20653085 51 17702674241388262401
23402539 116 18340479045745828743
3248919 1 17967535675055584206
369184 2 17489586757711204419
5084963 1 18409444799810943917

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.2
1.28
1
5.29
0.23
0
0.31
0.31
-0.25
0.1
-0.49
-0.07
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
500.419

>  <PUBCHEM_SHAPE_VOLUME>
136.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
