5366074
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.0391    2.0667    0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -1.2103    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.6902    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.3235    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.7533   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -1.8325    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    1.1027   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -0.8087    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    0.4802   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    0.9473    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    2.6036   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    0.1130   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    0.2301    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -0.5721   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -1.7239    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -2.7168    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -2.2537   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -2.5208   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.9823   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -1.2502    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.8405    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -1.9827    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -1.2287   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    1.0874   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    3.0003   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    3.0645    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    2.9434   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -0.5154   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    0.8998    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    0.0958   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -1.1715    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -1.2506   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366074

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.54
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
23 0.15
24 0.15
28 0.15
29 0.15
3 0.14
4 -0.12
7 -0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 5 6 hydrophobe
6 2 3 4 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0051E13A00000006

>  <PUBCHEM_MMFF94_ENERGY>
51.3426

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413388730634172544
11680986 33 18050567649174267025
12032990 46 18264211481593181371
12423570 1 13215075244333529599
12524768 44 17980192316347978793
13024252 1 17530965812691861211
13140716 1 18338525260600992889
13380535 76 18267300933242001669
14614273 12 18189614943334232517
15775835 57 18335704892705368001
16945 1 18408314484709395651
17804303 29 18411425033132215108
193761 8 17977101258592132987
20201158 50 18343869922114686806
20510252 161 18413671301107495568
20588541 1 18412270506197884645
20645476 183 17750250230182394374
20871998 184 18343304790191122822
21501502 16 18120082884650253449
22344851 341 18047759199902696123
22802520 49 18195250133472902066
2334 1 17977101584925257945
23402539 116 18342452664849073687
23463225 33 18334293124476543722
23559900 14 18412542081971329736
241688 4 15313221834168204513
2748010 2 18193550305913729593
3286 77 16988276607475279923
43471831 8 18188205399471310154
5084963 1 18339645641284890865
53655031 270 18333731303856817851
69090 78 18131625716442694414
8809292 202 18334581282005642234

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.14
2.36
0.89
4.9
0.67
-0.08
-0.26
-0.38
-1.09
0.13
0.05
-0.36
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
575.345

>  <PUBCHEM_SHAPE_VOLUME>
163.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
