24834
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.3276   -0.8104    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    0.5378    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -0.5235   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    0.1434    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    0.8041   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.5570   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.0649   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.0983   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -1.2627   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.1334   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    0.3715   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.6360    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.4019    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    1.6604   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -2.5930   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    2.1362   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -2.0756   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    2.0111    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    0.6621   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    1.4573   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    0.4492   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24834

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
11 0.42
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.06
3 0.08
4 0.28
5 -0.15
6 -0.15
7 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 5 6 7 8 9 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>
0000610200000006

>  <PUBCHEM_MMFF94_ENERGY>
42.7087

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334857195152535781
11062470 55 18060418014770133313
11132069 177 18340194263343437664
11543360 7 15410599441321367285
11769659 78 11458434552203644721
12932764 1 17168130248591476182
13380535 76 18411979173949853126
14325111 11 18410571777569916045
15775835 57 18408886265273904376
16945 1 18409721846475912431
17846911 113 18341322345009322752
18186145 218 18343584005941280124
19026448 4 16008740286565187607
193761 8 17689715680964077749
20653085 51 15913324731947120291
20871998 184 18128539451644011031
23235685 24 18412820283133161725
23402655 69 18196070172571004925
2748010 2 18051404364353188013
369184 2 16805592677468884538
449060 62 18412827967030075368
528886 8 18412256255137713442
53812653 166 18343015622912238696
6333449 129 18270674384854810366
7364860 26 18269833134596885822

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.83
1.39
0.71
0.68
0.29
-0.03
-1.99
-0.67
0.11
0.09
0.01
-0.04
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.322

>  <PUBCHEM_SHAPE_VOLUME>
124.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
