6437774
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.4327    1.0258   -0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -1.3917    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -2.0793    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -0.5285   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    1.5935    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    0.8018   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.1009    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    2.0591    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.6516   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    0.2718   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -2.1636    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -0.8527    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.6599    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -2.8038   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -1.0214   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    1.0713    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    2.4777    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.3493   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.7531    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    2.4669    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    2.8477    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    1.2504    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -0.9975   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437774

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
30
9
33
4
25
35
32
13
16
15
27
17
24
28
10
1
21
20
5
11
3
18
29
7
8
23
26
34
19
22
14
31
12
36

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.49
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623B8E0000001E

>  <PUBCHEM_MMFF94_ENERGY>
5.4635

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18197211670870443216
13839132 238 18120376711842189836
15775835 57 18410014338297061965
20605781 55 18052247694125240433
21040471 1 18116156751807756150
21947302 44 18342735273085155476
220403 375 17624963220827829968
230 275 18261106400341644917
23211744 41 17910961566821068470
25610 171 17179683070345920538
305870 269 18262224608030762138
549884 4 18343589537938427933

>  <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.89
2.29
1
3.23
0.04
0.05
1.75
0.68
-0.76
-0.72
-0.34
0.07
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
372.567

>  <PUBCHEM_SHAPE_VOLUME>
123.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
