5369997
 OpenBabel05082101313D

 37 37  0  0  0  0  0  0  0  0999 V2000
    4.6140    0.2613   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -0.9010    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -0.0108   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.0533    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    1.1768   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    2.0499   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473    1.2862    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.7414   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -1.8610    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.8091    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    2.1805    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.1636    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -0.4074    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -1.3849   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.3779    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    0.3662    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.5997   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    1.7706   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    0.8346   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.6758    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    2.7283   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -2.2361   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.1277   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -2.5333   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -1.3154    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -2.3932    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -2.6235    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.8512    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -0.8455    2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    3.2160    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    2.2119    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    1.9778    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585    0.4784    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -1.9941   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -2.0733   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.8563   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.0893    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5369997

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
11
17
14
18
16
8
15
13
6
10
12
1
7
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.28
11 0.14
12 -0.29
13 -0.12
14 0.14
15 0.5
2 0.14
33 0.15
37 0.06
4 -0.28
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0051F08D0000000B

>  <PUBCHEM_MMFF94_ENERGY>
34.3617

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18262503871194182749
11640471 11 17023187076535616308
12138202 97 18339913823190030087
12173636 292 17749665203991531015
13024252 1 17022906757079162115
13299463 15 18130791152926168618
14614273 12 18114738226993624775
15775835 57 17458341892929992540
16945 1 18260818264282192849
17134986 127 17329147966580630540
17834069 15 10303824176325052720
18534176 82 18409165502171649218
19765921 60 17676764279970976664
200 152 17203607060708415078
20201158 50 18272647939654748142
20645476 183 17822566093446287491
20871999 31 18411973681013443583
21061003 4 17845662558894660520
22213442 358 18271804691556269728
22802520 49 18199756834124968170
23402539 116 18334289894919528458
23557571 272 18335995236905680390
23559900 14 18338227181881894778
2748010 2 18048297123456158553
353137 74 18335417907217096881
4175511 318 18410289203076322718
4663303 62 17914606409028233752
528716 315 18409169917572128828
81228 2 18200028413460418096

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.95
2.12
1.28
5.75
0.48
-0.02
-0.19
-1.85
-1.26
0
-0.15
-0.28
0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.924

>  <PUBCHEM_SHAPE_VOLUME>
178.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
