69694
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.0945   -1.1055    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -0.7469    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    0.7719    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    1.3574    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.3246    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -0.9737   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.5742   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.5522    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    1.7252    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    1.0863   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -0.3129    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    2.1502    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.8239   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.1149    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    0.7376    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -0.7767   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -1.6965   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -2.3537   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.0605    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    2.6312   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    2.0285    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    1.7012   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    1.0336   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69694

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
10 0.06
11 0.66
2 -0.57
3 -0.28
4 0.14
7 0.14
8 -0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001103E00000002

>  <PUBCHEM_MMFF94_ENERGY>
8.8437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.245

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18266179620070002901
14128692 85 18412545439591302324
14325111 11 18410294726441467565
15775835 57 18337965574564357309
16945 1 18410859845432228373
17844478 74 17822582685047389777
19973954 147 18337675350754835489
20201158 50 18412261722684043151
20871998 184 18131351933847486495
21040471 1 18339927021624692761
21501502 16 18339927133372944261
23402655 69 18123170322487745293
23463225 33 18336546019322266578
23552423 10 18118405274424095101
2748010 2 18122626329696424471
369184 2 18342457058146754649
5084963 1 18342736325526119025
528886 8 18411132498625214929
63268167 104 18336830882869931337
66348 1 18122908899847493621
7364860 26 18199187472086268672

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.3
1.72
0.66
0.59
0.2
-0.02
-0.7
0.04
-0.12
-0.01
-0.04
0.02
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.261

>  <PUBCHEM_SHAPE_VOLUME>
121.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
