1549045
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.5331    1.7352   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -0.7550   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -0.3863    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    0.6244    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -0.6253    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    0.7439    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   -1.6359    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.7554    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -0.2621    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    0.2025   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    2.4546    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    0.6671   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -1.0078   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    1.7262    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -2.5262    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -2.7318    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -0.6036    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    0.2461    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    2.8297    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    1.8194    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    3.3067    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    1.7594   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    0.2725   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.3322   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -1.9549   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.1894   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -1.0779   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549045

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.29
11 0.28
12 0.14
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 0.03
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A2F500000002

>  <PUBCHEM_MMFF94_ENERGY>
55.3728

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410848863185164773
11769659 78 15339122368021837654
12932764 1 17917992763292186666
13380535 21 18198070166086725435
14614273 12 18115577145918244725
15775835 57 18188782647544711868
16945 1 18411697724790250258
20645476 183 17386563695289720586
20671657 1 17908427948385718842
21501502 16 18267580204531438746
21524375 3 17979640030830307529
22620623 9 17560798819081675797
22802520 49 17416696743466952168
228727 97 18408598171504618867
2334 1 17688869056868525450
23402539 116 18341038696911016206
23552423 10 18117554024786031914
23557571 272 17917993893280120104
23559900 14 18265615562980571492
2748010 2 18193835942413251683
353137 74 18259980491776315250
449060 23 17703221940155701391
53812653 8 18335146392279978163
8030462 33 18407755941487456458

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.37
2
1.13
2.49
0.76
-0.42
0.38
-1.96
-1.63
0.45
0.19
0.02
-1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.543

>  <PUBCHEM_SHAPE_VOLUME>
149.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
