699489
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.6797    0.0458   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -1.1264    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    1.6774    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.0108    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -1.0035   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.1012    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    1.0002   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -2.1593    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.9265   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    0.4322   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.9575   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -0.8623    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964   -1.3174   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -0.6540    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -0.5401    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    2.0100   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -3.0706    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.9702    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -2.3426   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    1.5862   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    0.9074   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.6795    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
699489

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
22
15
12
14
8
21
2
17
9
7
4
18
11
3
16
24
6
19
5
20
10
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.71
12 -0.01
15 0.15
16 0.15
2 -0.28
20 0.15
21 0.15
22 0.15
3 -0.57
4 0.09
5 0.28
6 -0.11
7 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 2 4 7 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000AAC6100000016

>  <PUBCHEM_MMFF94_ENERGY>
30.9336

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409162221075546229
10922523 26 18259982656640273341
11769659 78 18413385445232253839
12932764 1 18130510824468401117
13296908 3 18410012160716935665
14144814 61 18411703166571609089
14251717 144 18410853231246383278
14325111 11 18410292536234831037
14350558 41 18335708234337519990
18186145 218 18342462534298784769
20201158 50 18336549326405068410
20279233 1 18335982055524299057
20645477 56 18187358840285271285
20645477 70 18273214192322099399
20671657 53 18200039439020696246
20871998 22 18057609759521242198
22169311 21 18410003368929345853
23559900 14 18410567401130532528
3248919 1 17676206922133493989
57812782 119 18412542111076037509
581208 293 18339356469821607732
7364860 26 18342172289193982656
93112 12 18407760330790961269

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.93
1.69
0.73
1.66
0.43
0
1.4
-0.42
-1.26
0.17
-0.15
-0.09
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.117

>  <PUBCHEM_SHAPE_VOLUME>
134.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
