10867438
 OpenBabel05082101313D

 35 37  0  0  1  0  0  0  0  0999 V2000
    3.2156   -1.1392   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -0.4274   -0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1580   -1.4485   -0.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3927    0.9780   -0.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2031   -1.4574   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.0932   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -0.8750    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.6424    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    1.1206    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    1.9089    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -0.2335   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.2324   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -0.0823    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -0.0421   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    2.2009    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -2.2955   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    1.1070   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -2.4428   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.1967   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -0.0361    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -1.5367    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.7081    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.3241    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    1.9839    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    2.9222   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    1.4193    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    1.5430   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    0.0328    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    0.7169    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673   -1.0239    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.8479   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.0062   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -0.9219   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.3319    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    3.0219    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10867438

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.45
12 0.06
15 -0.3
2 0.06
34 0.15
35 0.15
4 0.14
6 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 6 13 14 hydrophobe
5 2 4 10 11 12 rings
8 2 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00A5D2EE00000001

>  <PUBCHEM_MMFF94_ENERGY>
55.3794

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18409735032094076429
10863032 1 18200600331500231387
12138202 97 17970058049087159558
12423570 1 17702953521789769591
12491281 212 18272662280355487713
12524768 44 18338793541195440324
12808571 1 18341059540250023651
13024252 1 17677609950378209930
144361 1 18339630222215076593
14817 1 12302512410386772027
15775835 57 17749388135381967767
16945 1 18411694378989478014
17844478 74 17749395909615658265
18186145 218 18187357731766418893
20511035 2 18193850455139107692
21501502 16 18192152817986856422
22112679 90 17835498454401161579
22344851 341 18043518615403353594
22802520 49 18340781415416485938
2334 1 18050848015801514814
23402539 116 18271235054143563974
23419403 2 16601796294484907695
23559900 14 18333732421560963042
25 1 18043518431104920685
2748010 2 18050851318705075556
353137 74 18408595963849477513
369184 2 18336266841926095538
430814 3 17625551090113021953
5084963 1 17821737134297723751
528886 8 18202001074827711551
63268167 104 18261384538181604908
81228 2 17317053768229639011

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.01
2.04
1.23
0.72
0.54
-0.06
0.3
-0.66
0.15
0.41
-0.6
-0.3
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.514

>  <PUBCHEM_SHAPE_VOLUME>
169.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
