5365793
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -0.2822    0.6614   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.1695    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.2590   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.7252    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -1.1896   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    0.4118    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -0.1557    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.4009   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -0.2192    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    0.2756   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.8839   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.7741    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.1504    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -1.5191   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.8666    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -1.2993   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257    0.1135   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    1.4532    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -0.2070    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3120   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -1.1313    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0831    0.4770    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    1.1955   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4845   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365793

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
15
2
16
13
7
11
9
4
10
8
3
14
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
2 -0.57
20 0.15
21 0.15
4 0.28
7 0.71
8 -0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051E02100000005

>  <PUBCHEM_MMFF94_ENERGY>
14.3278

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17095244704896313788
11062470 55 15502376716263177764
124424 183 14261352444618754099
12932764 1 18335968814198271113
14325111 11 18260829276451654544
18186145 218 18410567414231562820
20279233 1 15554452902664179261
20281407 28 15267341825191518118
21119208 17 18343584031642512037
21293036 1 17822012021079451796
22485316 2 15410891851448038892
23235685 24 17749106690607171777
23402539 116 18411974763529779420
528716 315 18343021120428270463

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.6
1
0.8
3.38
0.23
-0.04
-0.56
0.55
-0.57
0.02
-0.1
0.1
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.539

>  <PUBCHEM_SHAPE_VOLUME>
122.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
