11838
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.5107    0.6745    0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -2.0674   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.5454   -1.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.2362    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    0.5212    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -1.2441   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    0.3112   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    0.5163   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -0.9718   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    1.4194   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.1468    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    1.2445    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -0.0386    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    0.8123   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.2180    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    1.5900    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -0.0042    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -1.6260   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -1.4486   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.8255    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    2.4242   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -2.1405    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    2.1073    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.1746    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.8660    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11838

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
11
8
24
18
5
17
9
12
22
19
15
21
6
3
7
16
23
14
10
4
2
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.53
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.57
4 0.28
7 0.09
8 0.63
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00002E3E0000000B

>  <PUBCHEM_MMFF94_ENERGY>
37.3787

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409166602089465585
12251169 10 18410568526643864864
12382932 28 18411412930025086624
12932764 1 17775567554647484964
13581323 91 18409732884657920561
14144814 61 18335422378404587504
14325111 11 18412546483305317529
15076042 46 18334586758225958021
15219456 202 17989210321851011436
15775835 57 18342181059158453099
16945 1 18408041831379220111
17804303 29 18267030453281530350
17834069 15 18340206297609685962
18186145 218 17846225409995411400
20361792 2 16443339884247897342
20528008 55 18272081712435629673
20645464 45 17989492926319796265
20871998 184 18200598132466770855
22445834 79 18040711463475585146
23402539 116 18059280050869745373
23463225 33 18187933845631234311
23559900 14 18342181021168327204
2748010 2 17901961733772785557
369184 2 17989204850025772465
5084963 1 17821732749447396253
69090 78 18060412521739200471
7364860 26 18190193458317836300
77492 1 17676496076353571948

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.76
1.55
1.09
2.13
0.49
0.19
-0.38
-2.23
-0.5
0
0.7
-0.22
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.021

>  <PUBCHEM_SHAPE_VOLUME>
144.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
