94648
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.1760   -0.1919   -1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    0.5244    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.9610    0.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5325   -1.6397    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    1.4259    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    1.1264    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.7958   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.3446    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.6797    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.5010   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    1.0348   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -1.5884    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -2.5329   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -2.0133    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    2.4605    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    1.2247    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    1.4834   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    1.4147    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215    2.0199    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    0.4312    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.5540   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -1.2317    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -1.2909    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.2364    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    0.7217   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    1.6509   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    0.8832    0.7947 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
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  1  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  3  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94648

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 -0.15
11 -0.3
12 0.1
2 -0.04
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.05
4 0.23
5 0.09
6 0.09
7 -0.29
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 9 hydrophobe
3 2 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000171B80000000D

>  <PUBCHEM_MMFF94_ENERGY>
31.1737

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18412551993727376176
11031198 65 17417540124329654239
12932764 1 17386005035728715166
13764800 53 18339936977538103467
14325111 11 18412548708325067838
15310529 11 17167857552227264153
15775835 57 18334580139729016104
16945 1 17988629839888833423
17846911 113 18341611512093261808
20653085 51 18129677317250235334
20711983 171 18272655649295156980
20715346 28 16009025042881360907
22802520 49 17915486946280364414
22959321 45 18335149677956612621
230 275 18198054772881874843
23235685 24 18341614797779978037
23236772 104 18187086212307648427
23552423 10 18267018362663924351
29004967 10 15213017137575245926
3248919 1 18411689981053970590
369184 2 17240480286794287715
449060 62 18057613058035058929
5084963 1 18128813045302628314

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.32
1.52
1.02
1.75
0.06
-0.2
-2.28
-0.15
-0.32
-0.08
0.24
0.12
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.397

>  <PUBCHEM_SHAPE_VOLUME>
134.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
