5362661
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.3316    2.1040    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -0.0471   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -0.5010    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -1.1386   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.2341   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    0.4958   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.3126    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -1.0967   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -1.5547    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -1.2509   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    1.4424   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.0394   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.4707   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -0.6522    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -1.8736   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    1.5423   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    1.5237   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    2.1341   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    1.3405    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283   -0.8147   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -2.0717   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -1.2128    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -1.5440    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -2.5689    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -0.8796    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -2.2831   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -0.6170   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -0.9649   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    1.6811   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362661

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.5
16 0.15
29 0.06
3 0.14
4 0.14
5 -0.12
6 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
3 4 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D3E500000007

>  <PUBCHEM_MMFF94_ENERGY>
19.911

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18409163277510530352
12932764 1 18060144279672519772
13024252 1 11818994080612157951
14325111 11 18411417311139745564
14965852 173 18408887300466361870
19973954 147 18410013264713753132
20524608 308 18201154343600310207
20711983 138 18260830448803919539
20871998 184 18342465850166492271
21501502 16 18411699885427753828
21524375 3 18050006589091261025
23402539 116 18129931279204745829
25610 137 18118129301300458036
3248919 1 18040714796776245470
6333449 129 18412542076758588173
8030462 33 18260829315090704998
81228 2 18334853948310526737
9939556 21 18338237068390318020

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.03
1.91
0.92
4.92
0.57
0.1
-0.89
-0.39
-1.1
0.28
-0.62
-0.28
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.754

>  <PUBCHEM_SHAPE_VOLUME>
139.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
