5367474
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.9895   -0.0148   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    0.0960   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -1.0718    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.9245    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.0270    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -0.0370    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.0659    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -0.9899   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.9503   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.2618   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.5587   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -1.1483    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -2.0559    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203   -0.8233    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    1.5936    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    2.0260    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -1.0382   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    1.0549    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -0.8542   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -2.0005   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367474

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.14
11 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.29
20 0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0051E6B200000002

>  <PUBCHEM_MMFF94_ENERGY>
6.541

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16515681152117038261
12932764 1 17131823274956747976
14251710 61 18270689653891244478
14325111 11 18409446981622766212
14390081 3 9007066772491022479
177051 138 18413389821904200710
20201158 50 18409167705595795907
20281407 28 18342737424858333667
21293036 1 16660366991138682740
22485316 2 18411976974942116407
528716 315 15574716915307805107

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
6.65
1.12
0.73
0.91
0.04
0.01
3.09
0.04
-0.04
-0.12
-0.25
0.02
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
300.668

>  <PUBCHEM_SHAPE_VOLUME>
104.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
