439224
  -OEChem-06042102403D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.1827    2.8969   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.1543    1.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    3.5022    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    0.3333   -0.4828 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -1.5529   -0.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -1.9187    0.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172   -2.2295   -0.4376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.1474    0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6855    0.9161   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -0.3605   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -0.0994    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -0.9368   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.6229    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5774    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -1.4202    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -2.4776    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    0.8974    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.7478   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.8913   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    0.1328   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.3280   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.7931   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.7409   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.5662    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -2.0187    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    0.1382    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -3.5331    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893   -1.6711   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173   -2.5010    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    3.8576   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439224

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.33
11 0.57
12 0.06
13 0.66
14 0.08
15 0.27
16 0.04
2 -0.57
20 0.37
23 0.27
26 0.15
27 0.15
28 0.36
29 0.36
3 -0.57
30 0.5
4 -0.73
5 0.03
6 -0.57
7 -0.99
8 0.36
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 cation
1 7 donor
3 1 3 13 anion
3 5 6 16 cation
5 5 6 10 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006B3B800000001

> <PUBCHEM_MMFF94_ENERGY>
14.5973

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18337690653639200978
13083527 12 18335691772123714608
13533116 47 18193846070948806499
13955234 65 17980201112984281475
14251717 144 18337391668175848031
20369508 70 18339642373083933975
20645477 70 18046617078484780871
20671657 53 18411138073809516479
20871998 184 18057036913525061308
20871998 22 18410287047082159937
21296965 67 18410290307056977749
21452121 199 18334005099595585576
2255824 54 18052265277852751477
23419403 2 17972004124554884988
23526113 38 17604430816131362505
23559900 14 18194669377297377312
23598291 2 17985011373065732153
23728640 28 17544188281708281730
257057 1 18410292493047898157
3086196 2 18265325110888962850
3091708 16 9138333063142184169
33824 294 18050849111028646809
3421961 26 18338515377970837299
54173680 148 18122343480356604884
57672749 33 18199462341223806912
6338986 31 18410012117545619197
69090 78 17832423094656330676
7364860 26 18196090182005614497
81228 2 18119260458258060968
9709674 26 17909824336938374326

> <PUBCHEM_SHAPE_MULTIPOLES>
291.74
6.9
3.52
0.84
4.24
2.62
-0.12
-7.67
-0.13
-0.28
-0.03
0.24
0.05
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.096

> <PUBCHEM_SHAPE_VOLUME>
170.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
