92814
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -0.0294   -0.5778   -0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -1.2148    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    0.7859    0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    0.1333    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -1.0476   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    1.1054   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -0.3648    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.0615   -0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7750    0.1096    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    1.1322    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.7147    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.7615    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.5903   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.9247   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.6008   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    1.5508   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    0.4720    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548   -1.0171    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -0.9313    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -0.1931   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    0.9887   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    2.0564   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    1.2632    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -1.0523    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  6  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92814

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.68
24 0.4
3 -0.57
5 0.28
8 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00016A8E00000020

>  <PUBCHEM_MMFF94_ENERGY>
20.4807

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17530684346431653309
11062470 55 10231757769077413547
12932764 1 18410855481766587222
14325111 11 18409167701326741141
14390081 3 18334571352020161308
15310529 11 18333449854444013555
15775835 57 18271529783500061159
17844478 74 18334584555076650785
20651381 32 18341886355661300124
20715346 28 18187080641787787125
23235685 24 17561370586344148171
29004967 10 17894912944851898200
3248919 1 16950281823209314558
369184 2 18410291419474690879
5084963 1 18341888632342113527

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
5.36
1.19
0.93
0.3
0.05
0.02
0.38
0.7
0.17
-0.1
-0.37
0.08
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.521

>  <PUBCHEM_SHAPE_VOLUME>
118.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
