175948
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
    3.9574    0.5996    0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -0.3750   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    0.0317    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485   -0.5861    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.7704   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.6593   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.2693    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.7891    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.5408    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -0.5696    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.7602   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.7049   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -1.6978    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.9384    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.7424    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.3924    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -0.8554   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    0.6006   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.7405   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.8446   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.5292   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -2.4851   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -1.9688   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.7816    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    2.3726    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.7064    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    2.7529   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    0.8884   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -2.4160    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301   -1.3397    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -2.2182   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175948

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
4
5
7
3
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.14
11 -0.15
12 -0.15
13 0.14
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
3 0.14
4 0.28
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0002AF4C00000004

>  <PUBCHEM_MMFF94_ENERGY>
37.9448

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342171112156886512
107287 299 17346880031388331454
10922523 26 18264494983504117151
11132069 177 18408888412747041889
12162725 195 17967819366013808604
12716758 59 18266744567357231569
12897270 3 18411989039452367085
12932764 1 18264784172326461370
13296908 3 17703795781945562606
14614273 12 17896031058151883989
15219456 202 18201719509561690170
16945 1 18337966639642114293
18175812 5 18343579616822261620
20201158 50 18272931587731981711
20279233 1 18130786733262324663
20645477 56 18264772069351746893
20645477 70 16916503623439541325
20871998 184 18272088305611381799
21061003 4 17489869357884990089
21501502 16 18334585671520494277
21730867 7 18060139808580143510
22213442 358 18340764948517186769
22802520 49 18127702521494594183
23402539 116 18261100894098781767
23552423 10 18187933824404421643
23557571 272 18341618104857329681
23559900 14 18269266868938917394
2748010 2 18269567043580879159
3248919 1 18334584511810330309
57812782 119 18411133619743560832
6333449 129 18412259506718152273
77492 1 17312821546031237904
81228 2 18335998471269392049

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.19
1.71
0.98
1.39
0.02
0.14
1.04
-0.34
-1.09
0.26
0.59
-0.01
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
529.269

>  <PUBCHEM_SHAPE_VOLUME>
154.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
