9837013
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    1.4638    0.3140    2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -1.1662    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    0.1514    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4220   -1.2113   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    0.0405   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.3740    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.3186   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -2.3909    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.2827   -1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    0.2774    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    2.4306   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    0.3481   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.1228   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.0807   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.1193    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -1.3194    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -2.0959   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.0246   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    0.0821   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    1.3541    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    2.1851   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -3.3229    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -2.4481    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -2.3569    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.6095   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -2.0634   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -0.3672   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    2.5809   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    3.2516   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    0.7445   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -0.5521    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    0.3723   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -1.0958   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    0.5002   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9837013

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
16
27
19
21
23
26
3
18
28
20
4
12
1
9
11
2
25
15
24
8
22
10
7
6
14
13
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.49
11 -0.3
12 -0.14
13 -0.29
14 0.14
28 0.15
29 0.15
3 0.2
30 0.15
31 0.15
6 -0.28
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_CONFORMER_ID>
009619D50000001B

>  <PUBCHEM_MMFF94_ENERGY>
40.1303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18337376258101858151
11315181 36 17845948329999372566
12186901 62 18335710428949770343
12423570 1 14238457575944582977
12491281 212 18114474365825598452
12524768 44 17982714570268072081
13024252 1 16877954870244566480
13538477 17 17967800669915654722
14251745 187 18272651208029856556
14817 1 16522218818264876849
14993402 34 18260827107361476989
15219456 202 17631438111712538328
15775835 57 18268714917637066229
16945 1 18337935862349524419
18534176 82 18338814376250689382
20201158 50 17704078369619509494
20645476 183 17821723953143559251
20871999 31 18336270140445096551
21501502 16 18125437501892936487
22344851 341 17909280087056288139
22713019 99 17846494842184433359
22802520 49 18342744047972282130
23402539 116 18409724037289197676
23557571 272 18268430308036064080
23559900 14 18272086068566195698
2748010 2 18120918767043531369
3286 77 16773792636366574741
353137 74 18265896856677047397
430814 3 17458346308203852178
5084963 1 18272931656672933203
528886 8 18409448055359289457
57177213 63 18116993286824832531
77492 1 17458615705690308960

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.69
2.07
1.35
3.74
0.02
0.27
0.22
-1.99
-1.13
0.04
0.7
-0.18
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.902

>  <PUBCHEM_SHAPE_VOLUME>
165.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
