70696711
  -OEChem-04262408353D

 49 50  0     0  0  0  0  0  0999 V2000
   -1.9430   -1.9805   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    2.6918   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -1.8502   -0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528   -0.6035    1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -0.4326    1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    2.8196   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    1.4441   -2.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    0.3656   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    0.4927   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.9709   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.3765   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    0.7066   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -0.8381   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   -1.2965    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    1.0508    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -0.2856    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.8234   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    1.5125    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.4043   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -1.1491    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -0.1291    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    1.2017    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -2.5073   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.3637    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -2.4066   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391   -1.9897    1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   -1.8136    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    1.2665   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524   -2.3525    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    1.8373    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -0.1266    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.2013    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    1.9905    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -2.9560   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -1.7285   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -3.2851   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    3.4056    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    2.8699    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    4.3861    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.3798    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -3.1882   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -2.8560   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -1.6434   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4430   -2.0587    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -2.4532    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -2.5230    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012   -1.8710    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193   -2.3696    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -2.2607    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 19  2  0  0  0  0
 12 28  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70696711

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.08
11 0.08
12 -0.18
13 0.08
14 -0.15
15 -0.15
16 0.08
17 0.47
18 0.08
19 -0.14
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.36
40 0.45
5 -0.36
6 -0.53
7 -0.57
8 0.03
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
6 8 10 11 14 15 16 rings
6 9 13 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0436BF0700000001

> <PUBCHEM_MMFF94_ENERGY>
132.7411

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342172284962176194
10319926 262 18341618053528601854
10498660 4 12031789158246541242
12107183 9 17904761077197205368
12236239 1 17967817180318787265
12422481 6 18199452295965532662
12596602 18 18040151829258307777
12633257 1 17774723168351096081
12892183 10 18270401590043921885
12925494 130 17909839726112287393
13140716 1 17982737668971578437
13533116 47 17968381259231604577
13583140 156 17846203432669155505
14178342 30 18263647277282300596
14341114 176 18412262848450920776
14341114 328 17988363770954493296
14849402 71 18267017448817585736
15188451 53 18113897174098214449
15210252 30 12967126121064090970
17492 89 18338806615229110447
17780758 139 18336254661599505768
1813 80 17240207620632062612
19784866 240 16660647362403867259
1979834 28 18202010919014443878
21033648 29 17702930427592513312
21065199 12 18270684164548058429
21637258 2 15719381799489902768
21792934 111 18410295805543973641
21859007 373 17751912537329892685
23522609 53 17606426275782170284
23559900 14 17844549732847350324
2838139 119 12966543401829490578
392239 28 18340496633689556273
465052 167 18259982661615832802
5104073 3 18409730664065364384
5924683 9 17988066919979299103
6823239 73 18200046031959331846
7064713 232 18131060580635983382
7970288 3 17313100852065724242

> <PUBCHEM_SHAPE_MULTIPOLES>
514.56
14.71
3.07
1.53
1.28
0.96
-0.2
-4.8
10.29
-1.1
-0.36
0.62
-0.71
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1091.874

> <PUBCHEM_SHAPE_VOLUME>
288.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$