595928
 OpenBabel05082101313D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -1.5019   -0.5157    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    0.8827   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -0.6542    0.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7747    0.5707    0.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2421   -0.1748   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    0.2485    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.1936    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.0668   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.2640    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -1.3650   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.9658    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.3487   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -1.7040    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    1.4459    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.9584   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    0.1806   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.1363    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    1.2501    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    0.1142    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -1.8740   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    2.2924    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -2.3880   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    1.7570    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -0.5807   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  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 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
595928

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
7
2
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.15
11 -0.15
12 -0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.28
4 0.7
5 0.28
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000917D800000003

>  <PUBCHEM_MMFF94_ENERGY>
28.1706

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18333724710860797204
11062470 55 18273498965965386451
11471102 20 18412542106701968356
12897270 3 18333443240326240172
12932764 1 17749100097621492787
13581323 91 16298384686215088778
14325111 11 18341612654633423936
15219456 202 18260824886615399932
15775835 57 18059575831844546012
16945 1 18411693309816791468
17844478 74 18113623373964362901
18175812 5 18187649149381526934
18186145 218 18335419053999634558
190213 19 17060341829005853730
19422 9 17703790353117469567
200 152 18130776863379999327
20201158 50 18335138687214345570
20279233 1 18113329821397165059
20645477 70 18340197493122311143
20871998 22 17914623748433621662
22802520 49 17897435095365852444
23402539 116 16950273040022416639
23402655 69 18342172245938491013
369184 2 18272931626618698465
57812782 119 17894904135842358066
581208 293 18340481261669086018
77492 1 17346597490879812621

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.95
1.24
0.91
1.24
0.05
-0.17
0.22
0.44
-0.8
0
0.63
-0.01
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.577

>  <PUBCHEM_SHAPE_VOLUME>
133.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
