60567165
  -OEChem-05122419023D

 37 38  0     0  0  0  0  0  0999 V2000
   -2.2964   -1.8323    1.2409 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    1.1662    0.3978 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -2.1373   -1.1558 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -3.9510    0.0399 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    2.9703   -0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -2.4417   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    0.8146    0.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -1.0585    0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    1.6973   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    0.7224    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.2284    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    0.4118   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    1.8890   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    2.7994    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -0.4123    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.3305    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    2.6161    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    1.8061   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.4633    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    1.7548   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    0.6202    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -2.2738   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -3.4473   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -2.8094   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -0.4162   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -0.0019    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    3.8093    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    3.4737    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    2.7193   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091   -1.3379    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -1.1075    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906    2.5971   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778    0.5803    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -4.3793   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -3.3643   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -3.4674    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -3.0754   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 31  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 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60567165

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
73
98
110
34
94
87
70
40
23
62
101
47
82
100
75
106
93
48
84
44
111
102
104
65
97
68
22
69
77
31
66
76
24
91
72
78
59
81
58
105
74
92
33
99
71
8
89
61
52
6
50
12
79
80
15
30
85
112
42
53
90
86
63
46
39
41
103
55
20
108
25
49
95
36
56
43
27
64
18
83
28
107
60
16
9
54
19
109
4
13
21
57
35
37
11
17
38
14
67
5
88
7
3
32
10
2
29
96
26
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.33
10 0.12
11 0.12
12 -0.15
13 0.54
14 -0.15
15 0.1
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.57
23 0.06
24 0.91
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.37
32 0.15
33 0.15
4 -0.34
5 -0.57
6 -0.57
7 -0.55
8 -0.55
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 10 15 18 19 20 21 rings
6 9 11 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
6

> <PUBCHEM_CONFORMER_ID>
039C2E7D00000001

> <PUBCHEM_MMFF94_ENERGY>
70.7089

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18266179619911773195
1100329 8 18338794503316139498
11014199 57 17473828801907313918
11370993 70 18411698811574991225
12107183 9 17838909126892245657
12422481 6 18267000874379593410
12553582 1 18411128135118024172
12645989 146 18055072064540573527
12839892 36 18267286803153045624
13140716 1 18197493146100621352
13402501 40 18265899064063624558
13533116 47 18272088279968444977
13583140 156 17773029980590174761
138480 1 17906734696163455451
14178342 30 18123177172000089848
14617045 38 18337402607362352068
14725015 67 18046903771350903835
15196674 1 18410012100719249371
15352361 1 18193840340749750650
1813 80 16950569865360196669
19141452 34 18337673139237380089
19591789 44 18265894648979292221
19930381 70 18194119603924104219
20621476 13 18339081488572276187
20645477 70 18335980895888728648
21279426 13 18118681024732114077
21421861 104 18114452380362745114
21521239 73 18270660010622579789
21673915 165 18124312967754097448
221490 88 18337394812503040504
23227448 37 18412262873972960583
23559900 14 18409728448152473904
33824 294 18411417306887249152
338550 245 18334861666461411084
3421961 26 18340204073317825632
34934 24 18335979843647816208
4403749 210 17980180205147593568
5104073 3 18338801109144497305
532947 4 18339360765063320895
59755656 215 18411422787534278036
6138700 20 18121219771047061623
6433294 58 18410576150231868666
653340 110 17694209376602800224
9709674 26 18407763642321470851

> <PUBCHEM_SHAPE_MULTIPOLES>
454.24
10.02
4.46
0.79
1.69
2.99
0.06
-0.98
0.75
-2.5
-0.46
0.34
0.17
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.582

> <PUBCHEM_SHAPE_VOLUME>
258.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$