111274
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    2.7197   -0.9099   -0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    0.0701    0.1414 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8049   -0.6374    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -1.4305    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.5262   -0.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1033    0.6740   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.4219   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    1.1312    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.2265    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -0.4759    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.4562    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    0.0862    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -1.3339    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -2.2111   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -1.9533    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -1.1725   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.3441   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.9072   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.5990    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    1.9200    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    0.6785    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -0.4631   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -0.6924   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.4196    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    0.1274    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    1.9788    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    1.9853    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  6  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111274

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.14
11 -0.3
17 0.15
18 0.15
2 0.42
22 0.4
26 0.15
27 0.15
5 0.28
6 -0.29
7 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0001B2AA00000002

>  <PUBCHEM_MMFF94_ENERGY>
17.8762

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17458348537233817359
10857977 72 17312818281898225801
11031198 65 14549028697043533021
11062470 55 12829208875654066191
12423570 1 14183894229616725842
12932764 1 17775567550099303605
13839132 238 17916876720261552041
14993402 34 17603876614736244359
15310529 11 17489300919005497014
15557651 10 16917060079544737905
15775835 57 18342466897959346433
16945 1 17240763986411057395
20653085 51 17346331391933631040
20711985 344 14925620062145750742
21028194 46 18413393115964586755
21922407 69 18055881421161822919
23419403 2 16462721250330382918
2748010 2 17315895703212249134
29004967 10 16225766298276339868
369184 2 18131346431856879143
5084963 1 18187369809119496511
528862 383 16082225162765665708
57812782 119 18131350782658769431

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.19
1.32
1.18
1.12
0.02
0.15
0.23
-0.86
-0.01
-0.21
-0.28
0.19
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.231

>  <PUBCHEM_SHAPE_VOLUME>
130.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
