141850
 OpenBabel05082101313D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.5466    0.9420   -1.1201 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    0.2212    0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2602    0.1014    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.1006    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    1.1850    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -1.0942   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    1.0733    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -1.2059   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.1222   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.9142    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.5805    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -1.8182   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -0.9143    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    2.1228    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -1.9552   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.9171    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -2.1351   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.2089   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.0454   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
141850

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.41
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.18
2 0.37
3 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00022A1A00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.8744

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18048035168652153529
12897270 3 18340493386282816940
12932764 1 18342459269896747568
15310529 11 17894914044215930373
15775835 57 18334023795424896188
16945 1 18131913758487470073
18185500 45 18337383932881335898
20645464 45 17060327531313030610
20653085 51 17241032211572000413
21040471 1 18129101126023306417
23552423 10 18334854991787132474
2748010 2 17767391745244870975
29004967 10 16298384651923960960
3248919 1 17894623785946651570
369184 2 17845920875386657427
5084963 1 18261667078183533064
8030462 33 18410008874945589566

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.07
3.89
1.45
0.93
0.84
0.07
0.11
-0.15
0.43
0.02
0
0.43
-0.06
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
373.433

>  <PUBCHEM_SHAPE_VOLUME>
114.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
