161949
 OpenBabel05082101313D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -3.1812   -0.2900    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    0.1257   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -1.1376   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    0.9804    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -2.2932   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.5407   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -2.0985    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    1.8110    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -1.7713   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    2.0222    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    1.0033   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -1.2566    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    0.9036   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -0.3618   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.8220    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -0.8592   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -1.5844   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.4130    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428    1.8701    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -3.1698   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -2.5650    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    2.4719   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.8544   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -3.0233    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -1.3342    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    1.0114    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    2.7126    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -1.0447   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -2.6701   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    2.2393    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    2.9322   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    2.0351   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    1.0828   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    0.5867   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -2.1249    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -0.7292    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    1.3391   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    0.6448   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.0662    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.9735   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318    1.6711    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    1.1330    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    0.4644    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161949

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
16
3
13
21
28
27
11
17
8
15
12
25
1
18
7
23
10
9
24
19
14
22
26
2
20
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
15 0.28
2 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0002789D00000003

>  <PUBCHEM_MMFF94_ENERGY>
47.256

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18410293592575220330
11132069 177 18341317934389119986
12553582 1 18341894065560535200
13140716 1 18339356474243312450
13221675 6 18413109446249116222
13897977 150 18339076094256330572
14178342 30 18053653960991517352
14251711 518 17834390116705477322
14251717 144 18411416176994040291
14251745 187 18052531364151492632
14386348 128 18336266846300197196
15375462 189 18410294683713068128
15775835 57 18409173237697821884
16945 1 18271236149375964022
18186145 218 18412263947682785396
18219364 16 18261669285965632255
21501502 16 18267300013887002062
21524375 3 18408321107396660742
2334 1 18122898987194966642
23557571 272 17128992135505165398
23559900 14 18271249434923659724
25 1 18410014338318115246
2748010 2 18195522825515798762
2897 32 18409445878042901100
353137 74 18338514127966445210
44154327 71 18410019809995563678
528862 383 18407762517008410219
537710 114 18412264999701651561
63268167 104 18411132520073748970
66348 1 18194678400649080774
7832392 63 18272369806210176922
81228 2 17542780258389960243

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.02
2.59
1.1
0.04
0.64
-0.13
-1.4
0.19
-0.93
0.2
0.62
-0.16
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
570.608

>  <PUBCHEM_SHAPE_VOLUME>
187.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
