6431196
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
    2.6472   -0.2088   -1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    1.0746    0.7308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2085   -0.0902    1.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5414    0.5733    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -1.7302   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2558   -1.1263   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.9294    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    2.1433   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.3894    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -1.4628   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -0.8997   -0.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6910   -3.1971    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    0.0395    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    1.5468   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    3.3316   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    0.5458    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    1.5647    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -0.5905    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    0.8253   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.0858    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -1.6825   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -1.1678    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -1.2198   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256    2.5363    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0585    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -2.1943   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.7360   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -3.3087    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815   -3.6137   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -3.8061   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.8426   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.3539   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.0770   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    3.0896   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    4.1474   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    3.7214    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -0.2929    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    1.1845    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    1.1340    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -0.8473   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  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 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  1  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  1  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431196

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
5
7
12
1
10
9
3
8
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.29
11 0.56
13 -0.28
16 0.14
25 0.15
26 0.15
3 0.28
40 0.4
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 8 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 3 6 9 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
006221DC00000005

>  <PUBCHEM_MMFF94_ENERGY>
33.2227

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17473255483754451807
10863032 1 15770053934763417719
12423570 1 15681203594013003499
13380537 58 18265321812048143824
14181834 199 17545023262152892951
144361 1 18264514877792619020
14614273 12 18342734092064055778
14817 1 11135678729181742424
15490181 7 18124593072641593459
15852999 172 17912899726737497930
16945 1 18411425002909195091
17357779 13 17985807453738557319
19868273 325 18337388361040194763
20388701 513 18411410735106984944
20588541 1 18273210923899518171
21524375 3 17684932401677652745
22112679 90 18191032398205024004
22802520 49 18201168658584201222
2334 1 17980196714336285827
23388829 49 17336173244633637727
23402539 116 18269253794626114031
23419403 2 17336140182096653977
23557571 272 18339641239127924696
23559900 14 17698163942620375454
238 59 17331096318712909957
25 1 17333372298738615129
2748010 2 18127687343017074331
6442390 28 18124885560252262793
7364860 26 17475233973656598057
81228 2 18412549833590948163
90316 7 18192689315168266952

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.08
3.05
1.3
2.69
0.58
-0.25
-0.37
0.58
-2.66
-0.55
0.68
0.24
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
664.84

>  <PUBCHEM_SHAPE_VOLUME>
185.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
