162458
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.8850    0.4278    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    2.5458   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -2.4130    1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.3899   -0.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    0.7035   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -0.6215   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    1.4506    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.1992   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    0.8727    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -0.4522    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    1.3376   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -2.1934   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    0.9313    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    2.4832    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -2.2309   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.4539    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -0.9020    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -1.3294   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -2.6586   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    1.6672    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    1.3720   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.0934    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162458

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
3
11
9
10
2
7
8
6
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 0.63
12 0.57
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.37
19 0.06
2 -0.57
3 -0.57
4 -0.55
5 0.09
6 0.12
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00027A9A0000000C

>  <PUBCHEM_MMFF94_ENERGY>
61.8231

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17411601516167972575
12524768 44 18127136264490305471
12696612 119 18339364067392056947
15076042 46 17906175401126365648
15775835 57 18201725088655707576
16945 1 18410576214550811653
19021347 11 18410009957166675682
193761 8 18051131389301645268
20645476 183 17682974544925114604
21501502 16 18269271275295690613
2334 1 17835802276240477733
23388829 49 18271227417934350167
23463225 33 18409163286443278200
23552423 10 18410578409337063765
241688 4 18050290262758340017
2748010 2 18123754153812049317
43471831 8 18409725196877827730
5084963 1 17987243407012542913
528862 383 18410290276923764827
7364860 26 18201162040039494110

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.94
3.99
2.54
0.77
0.16
0.54
0.05
-0.71
0.45
-1.24
0.17
-0.03
0.23
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.07

>  <PUBCHEM_SHAPE_VOLUME>
136.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
