441245
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.8784    0.8347    0.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.1721   -0.0563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3016    1.1444   -0.3010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2052   -1.4108    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    1.2300   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.0203    0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2589   -1.2901   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -0.3533   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.0569    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -1.2704   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    1.2105   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.9041   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -2.2745   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.6287    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    2.1589    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.3318   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    0.0622    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -2.1787    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -1.3390   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499   -0.9733    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.5992   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.8470   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -1.8436    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -1.8560   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.1446   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    1.2037   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    2.1908   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441245

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
6
7
9
3
5
4
2
12
10
11
8
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 0.14
11 -0.3
12 0.1
2 -0.04
26 0.15
27 0.15
3 -0.05
4 0.09
5 0.09
6 0.14
8 0.09
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0006BB9D00000006

>  <PUBCHEM_MMFF94_ENERGY>
25.0462

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408324393219974965
11062470 55 17022896869806042317
12032990 46 18335707156417117403
12524768 44 18408327683159759382
12897270 3 18408039606623038534
12932764 1 17676205732559311392
13024252 1 15068337925825094249
13380535 76 18337951294320259530
14325111 11 18411136926610032820
14993402 34 18335983150730416749
15310529 11 15769776831720535924
15775835 57 18410017645379688120
16945 1 18337396040341473752
193761 8 17544471955871433493
20201158 50 18412262818169761390
20871998 184 18128825324704058527
21293036 1 18261948643665754431
21501502 16 18342462499944119702
23235685 24 18410851083836094517
23402539 116 18201143408376165375
23463225 33 18337389349035757550
23552423 10 18260550030573721378
2748010 2 18264494055854627430
3248919 1 18202281386015861094
369184 2 18410011030913651049
5084963 1 18342170029698183074
528886 8 18337103565921772154
63268167 104 18408322211176290976
7364860 26 18342737434276449760
8030462 33 18342182188972189604

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.88
1.56
0.73
0.73
0.11
-0.04
0.21
0.4
0.4
0.04
-0.19
-0.05
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.859

>  <PUBCHEM_SHAPE_VOLUME>
129.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
