443167
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.1539   -1.8412   -0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    0.0834   -0.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4440    1.4365    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.5618   -0.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0561    1.4947    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.0692    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -0.8738   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.1499   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    0.6950   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    0.8879   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -1.2251    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    0.1120   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    2.2253   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.6882    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    0.8140   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    1.2140    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    2.5302    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -1.1356    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.0271   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    1.7284   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615    0.0606   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    0.3930    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    1.0413   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.8440   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    0.5916   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.3584    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -2.0040    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  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>
443167

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 -0.3
2 0.14
26 0.15
27 0.15
4 0.06
6 0.06
7 0.45
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0006C31F00000005

>  <PUBCHEM_MMFF94_ENERGY>
19.9387

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18338229375813623792
12897270 3 18342461460683463916
12932764 1 17676203542178770534
14128692 85 18268153239036188684
14325111 11 18335702719436117917
15310529 11 17313383396515378625
15775835 57 18260553320291778012
16945 1 18271527507072565705
18619055 16 18335415734111331580
20201158 50 18273215278911784814
20645476 183 18041579003956887326
20653085 51 17386005014143102709
20871998 184 18131354145734525471
21040471 1 18197500618958146208
21501502 16 18337668727783337861
23235685 24 18342735174564664773
23402539 116 18058151857012744069
23402655 69 18052801569841602349
23463225 33 18336262323773649898
23552423 10 18190742131456775148
23559900 14 18344144783564266056
2748010 2 18197771318088855393
3248919 1 17988644056198668380
3312278 4 18410298050904150458
369184 2 18259704480034902392
5084963 1 18041278759972852340
528886 8 18412541011469386289
53812653 8 18340776927102107473

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.95
1.7
0.74
0.77
0.21
-0.02
-0.17
0.38
-0.29
-0.12
0.16
-0.05
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.721

>  <PUBCHEM_SHAPE_VOLUME>
131.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
