7478
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0600    0.4111    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -0.1854    1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -0.1889   -1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.0132   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.2805   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    1.2824   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -1.1225   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    1.4160   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -0.9889   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.1264   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -0.7911    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    2.1740   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -2.1160   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    2.4073    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -1.9120   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -1.3719   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492   -1.3825    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -0.5000    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -0.2800    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7478

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
19 0.5
2 -0.65
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001D3600000002

>  <PUBCHEM_MMFF94_ENERGY>
41.9407

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412826893267178382
11062470 55 13479133484297740566
11401426 45 18341880888152140500
11543360 7 15575012688120101502
12032990 46 18408611344306621586
124424 183 17894903018902993299
14325111 11 18410855477471684732
14993402 34 18272927245488403790
16945 1 18411138043253933588
17844478 74 17967540077265200189
19026448 4 16443347589398120732
19026448 5 16487255482441465968
193761 8 17618221706841715230
20201158 50 18261109655937606067
23402539 116 18130496458050573036
23402655 69 18195225747519592621
2748010 2 18123751946182814094
29004967 10 18261116274608666937
5084963 1 18201995551367880665

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.33
1.26
0.77
1.05
0.23
0.04
-1.1
0.01
0.37
-0.01
-0.55
-0.04
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.123

>  <PUBCHEM_SHAPE_VOLUME>
118.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
