71586808
 OpenBabel05082101323D

 36 37  0  0  1  0  0  0  0  0999 V2000
    4.1859    1.0526   -0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -0.4556    0.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4573   -1.3502   -0.3615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0157   -0.8186   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.0187    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    0.1278    0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9001   -0.8921   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -0.6550    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.8516   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    1.9496    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    1.4804   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.5665    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    0.5807   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -0.1122   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -1.4987   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    0.8576   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653   -1.2287   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.8457    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.8021   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -0.1068    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.4369   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.0951    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.4819    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.6689    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.0345    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -3.0775    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -3.4094   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -3.2451   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    3.0130    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    2.5288   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    2.3705    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -1.7249   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732   -2.2467   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -1.6271   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254    0.6456   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    1.8633   -0.0534 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  8  1  1  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  1  0  0  0
  7 13  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
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71586808

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.14
12 -0.29
13 0.49
14 -0.28
15 0.14
16 -0.3
2 0.14
29 0.15
30 0.15
31 0.15
35 0.15
36 0.15
5 -0.14
6 0.28
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 5 7 11 13 rings
6 2 4 5 6 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
044453F800000002

>  <PUBCHEM_MMFF94_ENERGY>
41.5913

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.242

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409721876709689875
10756046 5 18122347882560991892
10967382 1 18411139116958847326
11132069 177 18411130346651596224
11471102 20 18409446968616571173
116883 192 17982168916137278933
12119455 92 15213288768529014736
12138202 97 17605005869191932322
12423570 1 17622742919987607218
12491281 212 18269572575393241976
13221675 6 18411700980522945537
13380535 76 18334299777306980354
14251717 144 18411699876610979046
14576447 43 18200020876177675423
14993402 34 18202001049158082837
15196674 1 18411419518188439887
15442244 35 17979920410489682419
15536298 74 18343022147146824748
15852999 172 17676217891696441010
16945 1 18337685151870263600
17862501 102 18336538335952692010
18186145 218 17458064845827284491
200 152 18272931617781006565
20201158 50 18408045099849325795
20645477 70 18339078186216958663
20871999 31 18340477955056192303
21267235 1 18340497668254629519
21501502 16 18197221347310246968
21637258 2 15626227875380598460
231179 274 17530955878490528157
2334 1 17907300205737446048
23402539 116 18412257367987936924
23402655 69 18410855434706862213
23557571 272 17702374049228938674
23559900 14 18197490732323622234
25 1 18260266360557265287
2748010 2 17977394059234196448
2871803 45 18412825772133008389
296302 2 17748828522707942693
3060560 45 18411694426191920710
3312278 4 18413672430899769081
34934 24 18411695465948623757
353137 74 18334013865328495969
474 4 17895202124762905628
528886 8 18412543249390057538
57096353 35 18411983589149528781
633830 44 17676491631088638373
7364860 26 18268429044967428258
7832392 63 18052264994258634080
81539 233 18186240623779138718

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.37
2.24
0.99
2.81
0.75
0.42
-0.51
-2.1
-0.62
-0.17
-0.06
0.15
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
676.021

>  <PUBCHEM_SHAPE_VOLUME>
182.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
