69884
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.5349   -0.9900    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    1.2299    0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -0.1499    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -0.2598    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -1.4389   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.8208    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -0.9359    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    1.6999   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -1.5403   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    0.7194    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.4612   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -1.8510   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    3.1570   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -0.4472    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -2.2973   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.7396    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.2624    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    0.0852    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    1.6251   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.1404   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -2.4607   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.5560    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -0.5412   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -1.8390   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -1.5443   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -2.8793   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    3.5425   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    3.2868   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    3.7618   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69884

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.15
11 -0.15
15 0.15
16 0.15
2 -0.56
21 0.15
22 0.15
23 0.15
3 0.7
4 -0.14
5 -0.15
6 -0.15
7 0.28
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 4 5 6 9 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>
000110FC00000005

>  <PUBCHEM_MMFF94_ENERGY>
35.5639

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.26

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337963302663606526
12138202 97 18048036272490325764
12759256 9 17975987779830904929
12897270 3 18410575089100659434
12932764 1 18191601756677035962
13380535 239 18411981330133770332
14251717 144 18126844021977933503
15477762 27 18124310773326846855
15490181 7 17901387788344474785
15501101 241 18058732545080682795
15757776 16 18340762749230609322
161256 15 18342453781086675456
16945 1 18261404368362154306
17844478 74 18410300211056500522
20344682 6 18337401546863989822
20711985 344 18261387798267413753
21501502 16 18335986346523694826
21524375 3 17320704855498138317
22802520 49 18341041909203746580
23402539 116 18261663852879546886
23419403 2 17320659019427989869
23557571 272 18409450279983544069
23559900 14 17837490749014739790
25 1 17328025369513986588
2748010 2 18271526373665332206
5084963 1 18342182163355314794
7364860 26 17834114530519131161
8030462 33 17604154735681055050
81228 2 18260832570649801601

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.3
2.6
0.88
0.6
1.98
-0.01
-2.81
0.82
1.9
0.82
0.09
0.09
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.53

>  <PUBCHEM_SHAPE_VOLUME>
150.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
