2724159
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.4604   -0.7338    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    0.3098   -0.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3444   -0.5795   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.6143   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -0.8836   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -0.4104    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    0.3071    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930    1.4350    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    0.3630    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -1.6727    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    0.2507    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    0.5752   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -1.5056   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -0.0378   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    2.2919   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    2.1533    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -1.7246   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -1.1971   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    2.2801    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.8948    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    1.0848    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.2985    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093   -2.1425    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -2.3388    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    1.1493    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  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
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724159

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.3
11 0.5
19 0.15
2 0.14
23 0.15
24 0.15
25 0.06
4 0.14
5 0.14
6 -0.28
7 -0.12
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0029913F00000004

>  <PUBCHEM_MMFF94_ENERGY>
16.9266

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060420205213945349
10857977 72 18201447969208241073
11769659 78 17095520725296285235
12423570 1 16550332493089539868
12897270 3 9943804499630489571
13839132 238 15913333515123630773
15076042 46 18054780685637016896
15557651 10 14692563299940521128
15775835 57 17846492664598973930
16945 1 18410568509157969164
20201158 50 17603587426066835651
20653085 51 12103264067156562090
20653091 64 18262815050033051609
21501925 9 18411982503097698499
21922407 69 17678764261752341028
21930827 45 15338536341314551878
230 275 15841273640494998571
23235685 24 16128368281470397338
2748010 2 18127414436389323821
29004967 10 17821721711349783956
369184 2 18269259205946958952
5084963 1 17630910238503594799
528862 383 17896884450736703788

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.17
1.49
1.17
1.59
0.12
0.25
-0.57
-1.99
-0.27
-0.04
-0.29
-0.17
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.497

>  <PUBCHEM_SHAPE_VOLUME>
128.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
