16741
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.5067    1.2451    0.0935 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -0.9514   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -0.4283    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -0.1382    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.6542   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    1.1789    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -1.1838    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    1.4505   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -0.9122   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    0.4049   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -0.0114   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.3940    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -1.3089    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -1.5137   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.2076   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    2.0021    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.2144    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060    2.4759   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -1.7262   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    0.6163   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16741

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
13
12
14
2
4
17
8
11
15
18
6
7
9
3
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.27
10 -0.15
11 0.57
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.55
20 0.15
3 0.14
4 -0.14
5 0.25
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
0000416500000005

>  <PUBCHEM_MMFF94_ENERGY>
21.3095

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259980466354957221
10608611 8 18411980226464610956
11062470 55 18335421270345236102
12162725 195 18260552242587322028
12932764 1 17895760573806670394
13024252 1 17531251647608867147
14325111 11 18410293579874934698
18186145 218 18335425608452031214
19422 9 10952045676059574994
20201158 50 18131070407056763943
20645477 56 18263086535111030229
20645477 70 17917153793202928438
20871999 31 18270666667468622871
22213442 358 18270115846022498157
23402539 116 18334849558569048759
23557571 272 18271818942173290572
23559900 14 18270677546583996218
3248919 1 17489028141517084290
6333449 129 18411980252213016903

>  <PUBCHEM_SHAPE_MULTIPOLES>
225.24
7.84
1.44
0.72
6.93
0.29
0.01
1.96
-0.51
-0.26
-0.02
0.05
-0.03
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.574

>  <PUBCHEM_SHAPE_VOLUME>
133.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
