106725
 OpenBabel05082101313D

 41 43  0  0  1  0  0  0  0  0999 V2000
    2.5365    0.5039    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    1.2063   -0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -1.3585   -1.2015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9552   -1.9072    0.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6631   -0.5664    0.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7128   -0.4880   -0.8262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8284   -1.0717   -0.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9719   -2.6194   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -1.5469    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -0.0494    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    0.9126   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    0.3584   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.1242    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -0.3565   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    2.5833   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -0.1294    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    3.4045    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -1.5172   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -2.4815    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.1706    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -1.0455   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -1.7655   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -3.4526   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -2.9860   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.8006    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -2.4415    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    0.2911    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494   -0.7496    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    1.5726   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.6194   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    2.0139    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -1.4103   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -0.1529   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    2.7622    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.8800   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -0.7759    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.9140    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849   -0.3283    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    4.4376    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    3.4380   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    2.9927    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  1  0  0  0
  6 11  1  0  0  0  0
  6 21  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106725

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.14
11 -0.29
12 0.56
13 -0.29
14 0.28
15 0.28
2 -0.56
29 0.15
31 0.15
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 5 6 10 11 13 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001A0E500000009

>  <PUBCHEM_MMFF94_ENERGY>
105.5307

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.387

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17837514967532774137
104564 63 18195811760692869384
11132069 177 18271800220859291992
12423570 1 17411324430816961791
12633257 1 17973762239626687865
13024252 1 17095797815027406127
13027679 85 18336547225965568124
13132413 78 18334860562665657764
13140716 1 18338517564109256088
13172582 1 18410862078688732117
14817 1 10688750909424353159
16945 1 18196671785144647999
17841504 4 18048882093553815050
18511873 20 18260268564160383254
20510252 161 18270398270377320800
21501502 16 18050012386911469276
21524375 3 18408604751621538607
22344851 262 17917995000732771191
2334 1 18122344850604211580
23402539 116 18201429277294382343
23419403 2 15537750329180215703
23559900 14 18412824686656210628
2748010 2 18122354475372545621
3084891 72 18338793425426619030
3286 77 18190467249634619943
353137 74 18192990422377254928
568465 68 17823159906786687665
5706482 22 18409162203821785043
57426455 70 18336274495505225592
589210 1 17906736160599227084
598444 67 18041282157349947395
6992083 37 18202004386289681974
81228 2 18339652140045494584

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.17
2.94
1.09
6.31
1.82
0.01
0.41
0.93
-0.86
0.21
-0.36
-0.3
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
715.738

>  <PUBCHEM_SHAPE_VOLUME>
195.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
