119674
 OpenBabel05082101313D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -0.8908   -1.2884    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    0.1118   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.1512    0.3435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2980   -0.2628    0.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2048    1.4397   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    1.2616    0.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1675   -0.2481    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    0.7181   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -1.1186   -0.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0621    1.4924    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.0658    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.8831   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -2.2466   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -0.8971    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.0695   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    1.8856    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -0.4184    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    2.5143   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.0142   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    2.1213   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -1.1973    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    2.4628    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    1.4689    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.7234    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -1.8217    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.6228   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -2.2060   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -3.2228   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -2.1693   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.5240    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    0.1808   -0.8056 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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  1  0  0  0
  4  7  1  0  0  0  0
  4 17  1  1  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  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
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119674

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
11 -0.15
12 -0.15
14 -0.15
15 -0.15
2 -0.56
25 0.15
26 0.15
30 0.15
31 0.15
4 0.42
5 0.14
6 0.28
7 -0.14
8 -0.14
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 3 4 5 7 8 rings
6 1 2 3 4 6 9 rings
6 7 8 11 12 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0001D37A00000002

>  <PUBCHEM_MMFF94_ENERGY>
43.8984

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.709

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334005073572710658
11132069 177 18335974277739472144
11578080 2 18046592768400725748
11769659 78 18411129268825827398
12202030 40 16988020348177756966
12423570 1 18046058259635465616
12491281 212 18337401460653641488
12500047 106 17988641831184127888
12932764 1 18333453123146604684
13221675 6 18113907017857301640
13296908 3 16272209686824340396
13538477 17 18411419488144962665
13581323 91 18343024358875770633
14144814 61 18333450928402167480
14289901 80 16917054586455639562
14993402 34 18334854978812345557
15279307 12 18338520733462973515
15375462 189 18260554402592005256
15669948 3 18413952788705006415
15775835 57 18261682488631952364
15852999 172 17560246795292660997
16752209 62 18270384062857549175
16945 1 18340483353044086496
17844478 74 16298679299560314645
18186145 218 16226044483693197730
19026448 4 17346599673335096280
19422 9 18409169917672479102
200 152 18260258681424947334
20279233 1 15985099682993562660
21501502 16 18410576223177857808
22112679 90 18408037407621037960
23402655 69 18041273292453189212
23419403 2 17549208969586231245
23463225 33 18261110716989648530
23557571 272 17917995022634732640
23559900 14 17917148300408786970
2748010 2 16891187737761756680
276578 36 17700149711584025577
3082319 5 18261390082984442670
528886 8 17894915126748181768
57096353 35 18188495799537267870
63268167 104 17967810548308968580
6992083 37 18335987475910391021
74978 22 18342455949913596401
77492 1 18334014986430718872
8030462 33 18261110828479372170
90525 40 18411702079924180551

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.82
1.86
1.11
1.85
0.46
-0.06
0.78
0.19
-1.52
0.23
-0.1
-0.04
-1.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.089

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
