642887
 OpenBabel05082101313D

 22 23  0  0  1  0  0  0  0  0999 V2000
    1.0380    1.5057    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.0257   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -0.7939   -0.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2090   -0.6465   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    0.6903   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    0.6488   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -1.7140    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.5854   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    1.1485    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    0.2119    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -1.1472   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    0.6562    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -1.0976   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -1.7399    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -1.3787    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -2.7378    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -2.6345   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    2.2016    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -1.8735   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.5544    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.7018   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    0.0597   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
642887

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
10 -0.14
11 -0.15
12 0.14
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.2
4 -0.14
5 0.08
6 0.66
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 3 4 5 6 rings
6 4 5 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009CF4700000001

>  <PUBCHEM_MMFF94_ENERGY>
27.2622

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.323

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18337387132621539075
11471102 20 18410852123471498341
12251169 10 18338510837895142882
12423570 1 17269494409955032974
12524768 44 18341901757419480343
12932764 1 18040716926774296631
13380535 21 18337121140954574398
13380535 76 18412825806482508807
14144814 61 18412829066631445505
14325111 11 18411420596642053357
14897335 6 18412821408472589615
15775835 57 18410860970671533301
16945 1 18337388352328843445
17844478 74 17967541155544708085
193761 8 17475514357511272309
20645477 70 18336823087989741767
20871998 22 18051974714994702838
21040471 1 18341051903592429919
21501502 16 18411694413433820335
23235685 24 18343017796239627685
23402655 69 18271515417652413373
23463225 33 18337389327270751282
23552423 10 18262800799236390735
23559900 14 18200602518520079564
241688 4 17045434366883707835
2748010 2 18194118516885740060
369184 2 18261108560852703891
5084963 1 17916303836001081555
528862 383 18261107452661516362
528886 8 18413386561760084049
53812653 166 18271803566253901832
53812654 25 18130209489473275319
63268167 104 18411139121390997345
7364860 26 18271244924569500502

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.84
1.72
0.68
1.48
0.28
0.03
-0.79
0.41
-0.54
0.07
-0.07
0.11
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.587

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
