65280107
  -OEChem-05082409433D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.0047    1.7918    1.0426 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    2.5877   -0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.2889   -0.9452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    0.5846    0.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    1.6917    0.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2206    2.0672   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    0.2547    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.3226   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.6706    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -0.1639   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -0.0808   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -1.2235   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -2.0145    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.5076   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -2.4330    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -2.4953    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    1.9220    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    3.1461   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.8461   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    2.4578    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    3.5579    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.3615    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    0.5276   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576   -0.9670   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.4382   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -2.7348    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -1.8347   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -3.4795    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -2.7950    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -3.3177   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -2.3414    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  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  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280107

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.18
10 -0.15
11 0.34
12 0.18
13 -0.15
14 -0.15
15 -0.15
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.51
5 0.41
6 0.18
7 -0.14
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03E4186B00000002

> <PUBCHEM_MMFF94_ENERGY>
21.6316

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17470146077840496795
11725454 13 13986102976207741246
12400797 292 18410293639825174426
12553582 1 18265613178160704091
12596599 1 18200887174922506410
13533116 47 18200591514612991071
14178342 30 18268133293260755624
14251705 54 18192996152217360987
14787075 74 17266092572576739433
15001771 113 18411981351682635137
15375462 189 18191597358419411384
16752209 62 17905594511464333773
16945 1 18335977571694759304
18522851 12 18266473009149037342
19422 9 18271533030395240204
20291156 8 18412265038752177939
20442098 301 18273210906856785903
20645477 70 18338785832198746871
21634736 98 18411420630854384662
21731516 1 18263078812448342250
22445834 79 18339651053075773521
238078 22 18126296238034075966
2748010 2 17899714632421187536
2871803 45 18336540642001996367
449060 23 18340772554624582902
474229 33 18049716623064394104
7364860 26 18342735243315926472
74978 22 18339637824507975421

> <PUBCHEM_SHAPE_MULTIPOLES>
318.18
6.03
3.1
1.06
2.38
0.2
0.11
3.12
-0.66
-0.45
0.18
0.06
0.05
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.682

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$