102550
 OpenBabel05082101313D

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.6049   -0.8076    0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -0.0161    0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -0.4099   -0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1275    0.3938   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    1.0431   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -1.6608   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    0.0349    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4042    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    1.0184    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.1209   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -0.2781   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    1.9877   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    1.1869   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -2.2445    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -1.4250   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -2.3251   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    0.4885    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    1.5864    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    0.9686   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102550

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.42
5 0.06
7 0.66
8 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
5 1 3 4 5 7 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>
2

>  <PUBCHEM_CONFORMER_ID>
0001909600000003

>  <PUBCHEM_MMFF94_ENERGY>
14.0969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13945468973002977079
137420 1 13290927081168682491
16945 1 17895203138448845345
21040471 1 18201173061041366669
21922407 69 18120941864881731632
29004967 10 16298108687458992744
369184 2 17988633134028334394
5084963 1 18042954544579473158

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.03
1.29
1.09
0.39
0.37
0.23
-0.69
-0.88
-0.68
0.14
0.11
-0.12
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.846

>  <PUBCHEM_SHAPE_VOLUME>
104.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
