348502
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.7628   -0.5823   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.8309   -0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    0.7436   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.1248   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -0.5017   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -0.7784    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    1.4864   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    0.2333    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.0978   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    2.2215    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.5950    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    0.1193    1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -2.7329    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -1.6934    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -1.0602    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    2.0324   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -0.2479    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    3.2830    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    2.1677    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.0470    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -0.3889    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    0.3894    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.5089    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -2.6849    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -3.7471    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
348502

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
25
34
49
43
21
32
47
33
42
45
16
48
14
46
37
30
52
44
50
38
11
19
35
3
10
23
27
39
40
8
26
7
20
29
15
24
41
13
28
2
22
31
4
12
6
36
17
18
5
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
11 -0.15
13 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
3 -0.57
4 0.08
5 0.08
6 0.06
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_CONFORMER_ID>
0005515600000019

>  <PUBCHEM_MMFF94_ENERGY>
54.4923

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201439219969599036
12251169 10 18410004417065084936
12382932 28 18411696608146089658
12716758 59 18271249309150607606
12932764 1 17530687610685848476
13538477 17 18261117386957626382
13764800 53 17917715703467951496
14787075 74 16964082060401681876
15076042 46 18262809462190779427
15279307 12 18114191825860808090
15375462 189 17825399740784991555
15669948 3 18410299137472841310
16945 1 18341898489054850005
20645464 45 17774995744113351792
20645476 183 17896063012455306845
20653085 51 14763792905930499953
20871998 184 18201729486992505623
21650355 55 18337653300461413984
22445834 79 18040992887234493554
23211744 41 17844245116745058213
23388829 49 17266358632804561237
23402539 116 18200293482099322983
23419403 2 17264913758841446373
23552423 10 17901113228260030829
23598294 1 18264505016458218723
25610 171 18272654579500082098
27216 239 17343467220341821000
2748010 2 18051427166730214581
305870 269 17834392319875779881
3071541 236 18408881828556791883
369184 2 18200864072277460473
4072396 5 18262237695503118449
5084963 1 17913502232986449836
54338 74 18409442613741227053
7364860 26 17262718781418336407
75552 356 18410566305950464090
81228 2 18342179985664477163

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.45
2.33
1.11
2.95
1.04
-0.13
-0.51
-1.3
-1.85
-0.37
0.87
-0.04
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.123

>  <PUBCHEM_SHAPE_VOLUME>
143.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
