62327319
  -OEChem-04252422433D

 39 40  0     0  0  0  0  0  0999 V2000
   -5.0281   -0.4167    0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.4613    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.5661    0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    1.2747   -0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -0.9354   -0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -2.2409   -0.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    0.2811   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    0.3193    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242   -0.5670   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.1753    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -0.9254    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    1.3167   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -1.1728    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    1.0695    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    0.2423    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -0.3060    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0824    0.1080   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -0.6126   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    1.6129    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -0.0515   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    2.0743    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    0.4625   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740    1.2389    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8247   -1.5446   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6335   -0.7707    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.7476    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    2.2933   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -2.1440    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.8818   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.4858   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9628   -0.5214   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6058    0.2817   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4218    1.0714   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -1.6818   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    2.3310    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    3.1336    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -0.5215   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942   -2.7906   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646   -2.2936   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62327319

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.09
16 0.54
18 -0.15
19 -0.15
2 -0.57
20 0.41
21 0.16
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.37
34 0.15
35 0.15
36 0.15
37 0.4
38 0.36
39 0.36
4 -0.62
5 -0.51
6 -0.71
7 0.28
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 donor
1 5 donor
1 6 donor
3 4 5 20 cation
6 4 15 18 19 20 21 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
7

> <PUBCHEM_CONFORMER_ID>
03B70A1700000001

> <PUBCHEM_MMFF94_ENERGY>
70.7512

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.216

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18202284667450815719
12011746 2 18333167271893228761
12236239 1 17703795807747073513
13533116 47 18131635573745858754
13668630 136 17131839741966772030
13685833 64 11743843577455461961
14251757 52 15502382244329141734
14251764 46 18260545627947205073
15048467 5 15285352913019725527
15183329 4 18335140860399043883
16120349 18 18059851801686345136
1813 80 14476971086105227136
200 152 17989490718553723137
20281389 69 16370996400328885405
20645477 70 18271251539093313150
21150785 3 16773797047414415617
21267235 1 18409177601147250363
21315759 40 17275387599222570647
21521239 73 18342738503101346934
221357 26 18411138022143522736
2215653 11 18408605863648601631
23035841 295 16343702154025124967
23081809 10 17489316290951932225
23522609 53 17487646167244798025
23559900 14 18336265742377752768
29717793 49 18202005417018496988
300161 21 17458338659109684819
3004659 81 18334859403250964296
335352 9 18409452480030387254
3545911 37 18040436594490858899
4214541 1 18409735032305469336
5283156 175 17632296761801012735
59682541 52 18408605825400539254
59755656 215 18113900433551455314
6438161 24 18262231132809245714

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
19.4
1.65
0.92
17
0.05
0.15
-2.13
8.53
-2.6
0.07
0.75
-0.2
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.708

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$