19244
 OpenBabel05082101303D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.9042    1.5875    0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -0.4395   -0.4645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1465    1.0179   -0.1996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1931   -1.4058    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.0027   -0.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3443    1.1528    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.3424    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -0.6436   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    0.2088   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.2992   -1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.4323    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -0.6843   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.6174   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -1.1640    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -2.4371    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.0335   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    2.1094   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    1.2146    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -2.1443   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -1.5615    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -1.6766   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    0.2716    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    1.1361   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533   -0.6171   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.3528   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197    0.0648   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    0.1849   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    0.5889    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -1.0246    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.7764    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.2131    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19244

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
4
2
6
1
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
31 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
00004B2C00000004

>  <PUBCHEM_MMFF94_ENERGY>
34.1027

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18333726892751279594
10857977 72 18272640242957270288
12423570 1 8388878926674188300
12932764 1 18113615711684548263
14325111 11 18113902645659689671
14993402 34 18040442083110877847
15310529 11 16805041813405708759
15775835 57 17822016418809484478
161256 15 17834408091038025067
16945 1 18342737407878950487
20201158 50 18272089387552802126
20645476 183 17677061225362209118
20653085 51 16806474537365676022
21040471 1 18266178322937073358
21293036 1 18409175419340787293
21501502 16 18195800997499128511
23235685 24 18334577932168326751
23402655 69 18122043340407217845
23552333 60 17821729412400154090
23552423 10 17970913494744961597
23559900 14 18412831292199926038
2748010 2 18195243558131231271
29004967 10 17561082492749059246
369184 2 18335975402567287922
5084963 1 17821720603053016783
528886 8 17676491674027748966
53812653 166 18411695504307729131

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.59
1.44
0.99
1.42
0.02
0.03
-0.06
-0.58
0.15
0.24
-0.71
-0.08
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.931

>  <PUBCHEM_SHAPE_VOLUME>
133.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
