3779
  -OEChem-04242421433D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.9777    0.7590   -1.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    1.4883    0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -1.1712    0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    0.5721   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.8367   -0.5536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7554    0.0459    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -0.1848    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.3013   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -1.6543    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.4220    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    1.1506    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -1.0258   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.6572    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -1.5192   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -0.6777    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549    1.8966   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    0.0768    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -0.9934   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -0.1128    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    1.5548    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435   -2.1743    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.7744   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -2.1864    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958    1.4723    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312   -0.1126    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531    0.3747   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    2.1902    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -1.6937   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    1.0675   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -2.5590   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    2.3724    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -0.4531    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
32
39
12
17
43
38
23
14
5
30
42
48
41
4
44
15
9
27
11
46
6
13
8
45
33
10
25
40
1
24
47
28
7
37
36
22
18
16
3
26
34
20
35
31
21
19
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
2 -0.53
20 0.36
27 0.15
28 0.15
29 0.4
3 -0.53
30 0.15
31 0.45
32 0.45
4 -0.9
5 0.42
6 0.27
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 9 10 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00000EC300000002

> <PUBCHEM_MMFF94_ENERGY>
25.872

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12607139357099497523
114248 4 8286196141663068065
11543360 7 11025806422320259905
12251169 10 18201720643591344495
12507560 40 18411698755830528877
12670543 26 8790609251795212762
12916748 109 11815896769167878703
13675066 3 17417807301713547362
14115302 16 14779557798085935793
14252887 29 18259991465533775393
14993402 34 13406799900172519450
15219456 202 18335692819562998020
16945 1 18200013051084547142
17834072 33 17846492664962977095
19050596 39 18201721756103892651
19141452 34 18334298678301884539
20279233 1 18410018723891213579
20281475 54 18114186362641029335
20645477 70 18202000980602363983
20671657 53 13839982213981243663
21065199 12 18341899584635254155
21501925 9 18113901593361105541
21637258 2 16370993063471664666
21673915 165 18268427009148096907
22485316 2 18333731321284541827
22854114 59 18342739641177613529
23048698 100 17704077287013301299
231179 274 13182744701913994723
23402539 116 16153425008758347734
23532345 42 17821729463528292061
23557571 272 17604430691382074101
23559900 14 18411702088413492081
26918003 58 18342458127894278995
276578 36 15051739663679261830
31174 14 18408598171816082492
4047638 21 12679461988951974996
42 15 18410297999580749313
5104073 3 18341897415513584339
5374978 207 18272654532609045321
69090 78 18413107273460193411

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
9.82
1.49
0.98
7.86
0.33
-0.35
1.04
3.35
-0.66
0.06
0.13
-0.19
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.958

> <PUBCHEM_SHAPE_VOLUME>
167.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$