168842
 OpenBabel05082101313D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -1.2024    0.1296   -1.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -2.8186    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206    1.4848    1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.9834   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    1.4737   -1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.9361   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1473    1.2251   -0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1419   -0.7344    0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0157    0.7943    0.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6393   -0.4758    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    1.0469    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -1.4892    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    1.2831    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -1.9079   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    2.1900   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.0970    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    1.2318    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -0.8884    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -0.7555   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    1.4910   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    1.4896    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -3.3303   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    1.8029    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  1  0  0  0
  9 13  1  0  0  0  0
  9 17  1  1  0  0  0
 10 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
168842

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
12 0.66
13 0.66
2 -0.65
22 0.5
23 0.5
3 -0.65
4 -0.57
5 -0.57
6 0.28
7 0.28
8 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 12 anion
3 3 5 13 anion
7 1 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
0002938A00000003

>  <PUBCHEM_MMFF94_ENERGY>
42.7266

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17415272828653636701
12524768 44 17838048204691658895
13024252 1 14420346309746140801
161256 15 18335984155979701413
16945 1 18268706100216783761
18185500 45 18124033421027889542
20511035 2 18198059184103548549
21040471 1 18194686096929794912
23552423 10 18408889516463849215
241688 4 17544195982642431730
2748010 2 18337112366462839831
369184 2 17845371222673343321
5084963 1 17678158593764147264
528862 383 18408601457122977875
528886 8 18409450297232004296
68250623 7 18341341006990285915
7364860 26 18272652294556498402

>  <PUBCHEM_SHAPE_MULTIPOLES>
238.19
3.06
2.15
0.94
0.79
0.93
-0.09
-0.49
0.27
-1.08
0.02
-0.07
-0.24
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.172

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
