106441
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4995    1.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    0.9052    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    0.0663   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    0.3309    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    0.3312   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -1.2923   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -1.0577   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    1.7888    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -0.7397    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    0.8718    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    0.5948    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.5953   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717    0.8722   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -0.7394   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -1.9688   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.5886   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.1206    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.2568    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -0.1205   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106441

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.28
19 0.15
2 -0.62
20 0.15
3 -0.62
4 0.14
5 0.17
8 0.16
9 0.39

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
3 4 6 7 hydrophobe
6 2 3 5 8 9 10 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>
2

>  <PUBCHEM_CONFORMER_ID>
00019FC900000005

>  <PUBCHEM_MMFF94_ENERGY>
35.1814

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260266343525303604
10857977 72 17241063045289755153
124424 183 17240749671269443444
13380535 76 18411415124738011550
14325111 11 18410572894356462432
14897335 6 18412252956972218598
15219456 202 18041000579536595209
15775835 57 18131635552086659145
16945 1 18410573963718838662
18186145 218 18272937137193932876
20653085 51 16702029715571163672
20715346 28 17822297846784232199
21028194 46 18333734649478027220
21040471 1 18410574028328068358
23235685 24 18411417319233879464
23402539 116 17847057766500140044
23402655 69 18267848520509063773
2748010 2 18338526329963680630
29004967 10 18188498960511754617
528886 8 18411976970683929608
63268167 104 18342170029840607809
6333449 129 18270118040624354758
81228 2 17761207017866205602

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
5.25
1.38
0.9
1.4
0.59
0
-1.83
0
0.43
0
-0.94
-0.09
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.641

>  <PUBCHEM_SHAPE_VOLUME>
124.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
