62233413
  -OEChem-05052418483D

 36 37  0     0  0  0  0  0  0999 V2000
   -5.4262   -0.6001   -0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -1.5006    0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.5130   -0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    1.3411    0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -0.8445   -0.2340 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177   -2.1501   -0.6237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.2335   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -0.3267   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.2442    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.2139   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -1.0271    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -0.3383    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    0.9339   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -1.3073    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.5821    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.6184    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.0105   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206    0.4906   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814    2.1124    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -0.0344    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    1.4425   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    2.1987   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.8379    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    1.7158   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -2.2907    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -1.6542   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    2.3151    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.2321    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432    0.9687   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    3.1759    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3131    0.7757    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3900   -0.5279    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0622   -0.7836   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -0.4074   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272   -2.6837   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -2.1914   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62233413

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
12
6
3
5
10
9
13
14
4
11
7
2
17
15
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.15
11 -0.15
12 0.54
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.41
18 0.28
19 0.16
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.55
30 0.15
34 0.4
35 0.36
36 0.36
4 -0.62
5 -0.51
6 -0.71
7 0.12
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 donor
1 6 donor
3 4 5 17 cation
6 4 9 15 16 17 19 rings
6 7 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03B59B4500000001

> <PUBCHEM_MMFF94_ENERGY>
71.0971

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.141

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15791731892794741453
12166972 35 18187086156610977437
12236239 1 17989204867448345213
12403259 415 18040987440952471565
12616971 3 17918265472119216797
12730499 353 18260268538074445514
12916748 109 18259701198938688904
13081056 2 18335135405954348380
13167372 99 18131357375718925577
13533116 47 18202562874062083634
1420 363 17966971629943446705
14251752 14 17203329979615240825
14251764 46 17603866706736990827
14341114 176 18408605876623466669
14933364 13 18408605864265916497
15048467 5 18272652359904245577
15196674 1 18337107976879591307
17844677 252 18412549790536052692
1813 80 14333134095771890176
200 152 17989204854130900808
20281389 69 18410009940620160233
20645477 70 18343302548862006334
21150785 3 16732710449953016886
21267235 1 18408890611416720133
21315763 28 18342738520966531161
221357 26 18411135823072716484
22224240 67 9007048046871429532
2297311 6 18113621162230376613
23035841 295 18333731312705241211
23402539 116 18131625708348521685
23536379 177 18059857264140524593
23557571 272 17458623367954085605
23559900 14 18337104661186035416
29717793 49 17775008985629329332
3004659 81 18335138675041346706
328311 84 18334863809729485755
335352 9 18410293622587328639
3545911 37 18113898256303378731
4073 2 18115310106432403490
4214541 1 18410291393494163373
4463277 17 18408039615983366181
5104073 3 18336542827918681153
542803 24 17988924487783351017
59755656 215 18187083918843098195
59755656 520 17095519617432665307
633830 44 18041552650422498602
77779 3 18410572916058184740
9709674 26 18263364853434555842

> <PUBCHEM_SHAPE_MULTIPOLES>
379.93
16.99
1.7
0.71
11.48
0.07
0
-1.29
0.15
-2.26
0.02
0.14
-0.01
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.675

> <PUBCHEM_SHAPE_VOLUME>
210.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$