579675
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.6261    1.0279    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    0.6772    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -1.1834   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.0702    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.3787   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -0.9830   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -2.4791   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    0.4975    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.2258   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.7683   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -1.7361   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -2.5821    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -3.3171   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -2.5656   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    1.8458    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.8859   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.6197   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    1.5188   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898   -0.1620   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    1.1435   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
579675

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.06
11 0.15
2 -0.57
3 -0.18
4 0.05
5 -0.04
6 -0.15
7 0.18
8 0.59
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0008D85B00000004

>  <PUBCHEM_MMFF94_ENERGY>
17.0238

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339920403096011542
12716758 59 18269281321129140046
13380535 21 18339377266322494731
16945 1 18267020755102827623
20645464 45 17988357204033829024
21040471 1 18411136956585016170
23211744 41 17702368744786046352
23235685 24 18335706030824326213
23552423 10 18335140834708698911
23559900 14 18273224097640199652
2748010 2 18411144627597430831
29004967 10 15984831488034554168
369184 2 17987790942412566114
5084963 1 18129958890963539166

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.64
1.88
0.85
0.59
1.38
0
-2.08
-0.24
0.02
-0.07
-0.59
-0.19
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.732

>  <PUBCHEM_SHAPE_VOLUME>
115.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
