15037
 OpenBabel05082101303D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.3286   -0.9930   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -0.4666   -0.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -1.1009   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.2840   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    0.4343   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -0.6736    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.0467   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    0.8087   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.1077    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    1.1950    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -0.0743    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.2146   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -2.1004   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.7356   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -1.3533    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    1.8347   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    1.5101   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    0.1656    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    2.1123    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.4712    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  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  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15037

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.28
10 -0.15
11 -0.01
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.05
20 0.15
3 0.44
4 -0.04
5 -0.3
6 -0.3
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
5 1 4 7 10 11 rings
5 2 5 6 8 9 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>
00003ABD00000003

>  <PUBCHEM_MMFF94_ENERGY>
6.4962

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17458351857396420517
12251169 10 18114188574422488681
124424 183 18041830727837179662
12696612 119 18187653564660875876
12897270 3 11743841360788107131
12932764 1 18333450949771703734
14325111 11 18342455962777093911
15653759 3 17821449053650853208
15775835 57 17632859728433318745
17844478 74 18113341903098146189
19049666 15 17752760238696889807
19422 9 13767930083083453200
20201158 50 18334574616226746817
20361792 2 12901545758240343707
20645464 45 18187083940554895723
20715346 28 18187365428163242358
21028194 46 18131070458664819823
23402539 116 18040424504711815319
3248919 1 17167860889290265734
369184 2 18335420179671391267
57812782 119 18187362138476730411
8030462 33 15410901742573189591

>  <PUBCHEM_SHAPE_MULTIPOLES>
215.52
5.53
1.17
0.95
0.56
0.06
0.04
1.07
1.01
0.34
-0.05
-0.54
-0.04
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.49

>  <PUBCHEM_SHAPE_VOLUME>
121.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
