80790
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.3192   -1.2079   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -0.6379   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -0.0777   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -0.9077   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.0042   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -0.5184    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    1.2764    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -0.3835   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9705   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.8005    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.5490    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -1.8590    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -1.7112   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -1.9644   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    1.0606   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -0.5032   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -0.0995   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.9837    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -1.0226    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.5259    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    1.9409    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    2.8570    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.3208    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.1561   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    2.6380   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -2.5443    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -1.1306    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -2.4380    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80790

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 -0.15
11 0.14
12 0.28
14 0.15
2 0.14
21 0.15
22 0.15
3 -0.14
4 -0.15
7 -0.15
8 0.08
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00013B9600000002

>  <PUBCHEM_MMFF94_ENERGY>
40.1931

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18338233769649596027
12716758 59 17458339715661050803
12932764 1 18334301989130878191
13296908 3 18187085061620468355
15219456 202 18259702319956509381
16945 1 18339643472147266028
17844478 74 18041570234076552713
20201158 50 18335698390182780673
20279233 1 18040712610569475947
20645476 183 17464544474736407316
20645477 70 18411412904355957951
20711985 344 17897996937355237893
20715346 28 17967814985326547103
20871998 184 17913763917133805206
20871998 22 18127984013894156974
21501502 16 18341332188874268681
21501925 9 18340193116597732250
2334 1 18412830161621655288
23402655 69 18270666633335744397
23552423 10 18335144172014053108
23557571 272 16950277455612748789
2748010 2 18339921515587590668
528862 383 18410851105363685006
53812654 25 17631434778459129438
63268167 104 18271242824040056593
7364860 26 18272932735094833188
77492 1 17489310814947705175
81228 2 17835525920785747144
81539 233 18188205532941986380

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.25
1.83
0.94
1.73
0.12
-0.07
-1.26
-0.15
-1.7
-0.22
0.72
-0.13
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
489.031

>  <PUBCHEM_SHAPE_VOLUME>
142.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
