20797
 OpenBabel05082101303D

 38 39  0  0  1  0  0  0  0  0999 V2000
    3.3029    0.9278   -1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -0.4093    1.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2797   -0.6754    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.3598   -0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4478    1.0459    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.1939    0.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5639    2.0230    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    1.6973    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.6100    2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.9511   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    1.4580   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -2.8509    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.5083   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -0.1729   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -1.2711   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    0.4462   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.4748    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -1.7335    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -1.2813   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.0090    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    1.9896    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170    3.0577    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    2.0529    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    2.3046   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    0.0971    3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.6146    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.4590    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -1.5341   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -1.1494    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    2.4975   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -3.4453   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -3.0601    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -3.2227    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -2.1940   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -0.9902   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -1.4910   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    0.1466   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    1.2811   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  1  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 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 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
20797

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
14
16
11
3
19
9
17
13
21
18
10
6
4
8
15
12
7
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 -0.14
13 0.49
14 -0.28
15 0.14
16 -0.3
2 0.14
30 0.15
37 0.15
38 0.15
5 -0.28
6 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 5 6 7 8 rings
6 2 4 5 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000513D0000000E

>  <PUBCHEM_MMFF94_ENERGY>
47.2228

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.255

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18265900155475720314
10863032 1 18197518254304866637
12326174 3 17677608666399389994
12423570 1 12948731080834706224
12654903 92 17402612948270195950
13024252 1 12469483984029600408
13299463 15 18260539018140223373
13464513 79 17244711409861051187
13571099 52 14056987335092449407
13839132 238 14418125184646723885
14181834 199 17824791547825129914
144361 1 17968369156161061095
14817 1 16467917349041151418
15557651 10 17823419477272049617
15852999 172 17749106737999595922
16945 1 18263655124140038504
17954114 43 18261377992604090222
18981168 100 13697000489418320133
19786989 88 17749395840648222813
20511035 2 17550671006718735473
20645476 183 17910404891930826829
21947302 44 16951109695451434951
22344851 262 17834685889881550234
230 275 12685642257986295679
232386 152 17272552950592679710
23419403 2 17468215769424880721
23559900 14 16843599350537401358
2748010 2 17405723948128915832
44249140 249 18041275478791781997
5084963 1 17458923637591638368
528886 8 18340782484683916888
53812653 217 18059027076853275833
576247 118 14548745001484204368
5845 1 12868276061482139509
81228 2 14331454973870529778
9999458 23 17250084332127508841

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.85
2.19
1.88
0.33
0.52
0.15
0.32
-2.15
-0.13
0.32
-0.14
0.02
-0.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
669.909

>  <PUBCHEM_SHAPE_VOLUME>
183.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
