67001405
  -OEChem-04262423463D

 28 30  0     0  0  0  0  0  0999 V2000
   -1.3514    2.7210   -0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    2.2229   -0.1256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -0.6042    0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -3.5374    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.4133   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -0.0723    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    1.2825   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -0.4897    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -0.0459   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    1.8808   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.9699    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.7014   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.9086   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    0.3820    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    0.7223   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.3432   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560   -0.0525    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -0.9151    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -2.3871    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.5499    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    3.2063   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    2.7502   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -1.2492   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.0495    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.9883   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -2.0138   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    0.2796    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607   -1.2534    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 19  3  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67001405

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.62
11 0.38
12 -0.15
13 -0.15
14 -0.15
15 0.16
16 -0.15
17 -0.15
18 -0.15
19 0.48
2 -0.55
20 0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.62
4 -0.56
5 -0.01
6 0.03
7 0.12
8 -0.18
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 2 5 6 7 8 10 rings
6 3 6 7 11 12 15 rings
6 9 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03FE5C3D00000001

> <PUBCHEM_MMFF94_ENERGY>
55.1429

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260546779388752620
10967382 1 18410011074174677262
11471102 20 18335982068520126572
11578080 2 17773284951656174049
12107183 9 17766571153251802059
12236239 1 18060143184687967883
12553582 1 18411132528558422422
12670546 56 17775001323560835961
13140716 1 18194399129027477584
13167823 11 18201722877138005031
13533116 47 18343300388541156515
13544653 18 18333453131741456869
13862211 1 18408881824773839426
14178342 30 17983560086062011451
14251717 144 18410290354328147686
14576447 43 18198896097183404927
14790565 3 18121509208803884196
15196674 1 18410575076115719104
15375462 189 18272652354786124619
15442244 35 18196093248369456409
16945 1 18408603695006901124
17357779 13 18041827498270148365
17492 89 18265894666144142723
1813 80 17821740415985255493
200 152 18342735260706551869
20281475 54 18343015575688749171
20645477 70 18261664930911225919
21267235 1 18412272747865046454
21285901 2 17749654251977784271
21421861 104 18261673645315357082
221490 88 18264210210393611938
2255824 54 18337675346528654500
23402539 116 18408599270921398476
23559900 14 18193828250501091562
26918003 58 17967532402010923481
2748010 2 18193830445303421436
2871803 45 18408882932305351878
33824 294 18408603686517128490
46194498 28 17532642641444845959
5104073 3 18411136896450453576
59682541 52 18121466204028871895
602551 16 15482101803625343647
83771 10 18411417314970677525
9709674 26 18334863774953152450
9981440 41 16830079093715441473

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
8.72
2.71
0.83
4.21
0.95
0.01
2.34
0.49
-2.22
-0.05
0.77
0.08
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.501

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$