59875064
  -OEChem-04252405543D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.4013   -0.5910   -0.5636 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    0.6549    1.1760 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.8429    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -1.3923   -0.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    1.5515   -0.8668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -1.6722    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -0.8261   -0.4613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4825   -1.1521    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.1900    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.6051   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.2178    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -1.1241   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    0.2632    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    0.3268   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    0.5953    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.5741   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    2.9621   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -2.7123   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.7180    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.8206   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -2.3303   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    0.1386    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -1.4827   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.9918    1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -0.8803   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -2.3535   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483    1.9241   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    1.3659   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    2.3898   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    1.2652   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    3.2107    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    3.5218   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    3.2042   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
59875064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
74
19
42
31
10
33
67
64
51
69
68
20
13
32
60
65
52
41
45
71
53
29
40
57
21
15
23
54
75
9
70
72
35
16
18
66
12
7
6
36
28
3
56
48
59
22
30
4
17
50
39
73
63
46
11
47
38
58
25
49
14
24
26
43
34
2
61
8
55
44
37
5
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.82
15 0.57
17 0.3
2 -0.34
21 0.15
22 0.15
23 0.15
24 0.15
25 0.36
26 0.36
3 -0.57
30 0.37
4 -0.99
5 -0.73
6 0.14
7 0.33
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03919EF800000001

> <PUBCHEM_MMFF94_ENERGY>
29.1331

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17240203209753305419
10618630 7 8646773295963580622
10980938 120 18409445881952765934
12173636 292 18131345328377435943
12670545 47 17240489129994858699
13583140 156 18040719121882568603
14026960 21 18188217618615888861
14115302 16 17775565338481647166
14252887 29 11458430098501744426
14289901 80 17749114378809875283
14415576 193 18413108338036777679
15775835 57 18340492269659924204
16945 1 18187358813892760779
18186145 218 18341334409477582967
20645476 183 18272370914159142246
20653085 51 18335704974373134562
21475661 188 17531514413334088421
22094290 62 18409730668734338292
22485316 2 9799690389807735215
22854114 111 18410575080505417666
23402539 116 16558744555943002722
23419403 2 15439886299669835235
23557571 272 17130702975824467974
23559900 14 18335699412353985482
2748010 2 17129271394573916747
3060560 45 18270680866404000814
3286 77 17313373509558666314
474 4 18262516013114233856
4990 188 15769775749831934375
5262128 65 15410349874025918936
5281201 14 18409451349551642093
537710 114 18060139859971902313
6333272 397 18260830452988019587
633830 44 17967250888511271853
9971528 1 18342455903491726398
9981440 41 17691677210267563864

> <PUBCHEM_SHAPE_MULTIPOLES>
319.47
7.82
2.19
1.12
2.74
1.38
-0.19
1.97
0.63
-1.92
0.63
0.22
0.1
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.939

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$