70534091
  -OEChem-04242408143D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.2298   -2.3390    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.8042   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.9431   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -1.6911   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.7168    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -0.6988   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.1694   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -0.1182    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -1.0713    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.6034   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    0.9765   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -0.7926   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    1.0280    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    1.5333   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    1.5753    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.1414    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    1.1609    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -2.7175   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -2.3920    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -2.6433   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.3621   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.5301    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    0.8968   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    1.4168   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.4391   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.5177   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.8806   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    1.4947    2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    2.4681    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -0.4178    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    1.8810    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -2.4104    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    2.8873   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70534091

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
2 -0.53
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.45
33 0.45
4 0.14
5 -0.14
6 -0.14
7 -0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
6 5 7 8 11 13 15 rings
6 6 9 10 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
22

> <PUBCHEM_CONFORMER_ID>
043443CB00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8756

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18200615664338221292
10498660 4 18335417997654159293
12623949 98 16913162418273425783
128993 33 18272370888378535264
13294875 104 17468180155503385987
13380536 127 17894344492781672216
13764800 53 18408601465844781193
14386348 128 18342744009106709864
14787075 74 15727593234950261622
15775835 57 18272932738788413874
16945 1 18259705614122669911
17844478 74 18268999858694771410
18186145 218 17988934361812872870
18219364 16 18202848733831177465
18981168 100 18335692815278307524
20233049 118 18123467185883240886
21486144 27 17560803289730836080
21524375 3 18343294847273754383
22802520 49 18130798840917550364
23114952 82 18057910063634481316
23175994 123 17700146400037893190
23557571 272 18266745859942245899
23559900 14 17969508108732381983
238 59 17559368349668471869
25 1 17632303397404120242
2748010 2 18272367581300930228
3082319 5 14549016602215193440
3524813 1 18343588429763018972
3797600 57 16662643048880306456
549884 4 17418369169092610496
6049 1 18271820024526212998
6287921 2 17553208005304312208
6442390 28 18271535311197506227
7097593 13 17315615336384515770
74978 22 14692566654204445128
81228 2 17838046362098370302

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.8
2.29
1.6
0.14
0.16
-0.01
2.08
0.23
-0.72
-0.23
0.59
0.13
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.555

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$