3085845
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.8007    0.0135   -1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    0.0355   -0.0438 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0365   -0.0303    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -1.1502    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    1.1222    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -1.1438   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    1.1816   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    0.0205   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -2.4489    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    2.3866    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.0133    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -2.0447   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    2.1058   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -2.2897    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -3.0286    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -3.0317   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    2.9813    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    2.1784    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    2.9763   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -0.8936    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    0.0345    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.8954    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
3085845

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.14
11 0.06
12 0.15
13 0.15
2 -0.12
3 -0.62
4 0.17
5 0.17
6 0.21
7 0.21
8 0.9
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002F161500000003

>  <PUBCHEM_MMFF94_ENERGY>
44.0605

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337954609691958460
12932741 1 17749107768844520431
16945 1 18410855460318059370
18380122 1 17896046610175676177
20645477 70 18410565185528814311
20711985 344 17399509027156227866
20871998 22 17982460299699051934
21040471 1 17978227485001093972
23552423 10 18413106169178422543
241688 4 17906451026610801106
2748010 2 18120942969004714470
29004967 10 18334298634539607603
63268167 104 18413103957307233801
81228 2 17401203370416553618
88987 49 15769773533692152249

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
4
2.25
0.83
2.72
0.11
0.03
-0.13
0.27
-2.63
0.06
0.68
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.602

>  <PUBCHEM_SHAPE_VOLUME>
124.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
