44232869
  -OEChem-04192423483D

 38 40  0     0  0  0  0  0  0999 V2000
   -4.0116    0.8765    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -1.9003   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    0.8509    0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.4060   -0.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    3.0269   -0.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -3.2338    0.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.1589    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    1.6737   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -0.0050   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.5007    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    1.3283   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    1.8274    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.1678    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    1.3317    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    2.9287   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    2.5832   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    0.4248    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493   -1.0609    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -1.7143   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -1.6606   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -1.8845    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -2.7975   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -3.0461   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -3.7809    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.5104   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    2.7334    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -0.2056    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    1.8509    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    3.5999   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.0802   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -1.4810    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -2.6035   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -2.8370   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -3.7703   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    2.3419   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    3.9575   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -3.5356   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -4.8647    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44232869

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
107
96
28
105
118
57
54
73
133
117
8
102
12
128
75
62
93
98
122
90
134
47
121
44
35
55
131
80
92
97
25
52
71
112
135
22
129
91
124
50
5
82
125
78
39
123
63
60
36
43
89
10
119
16
51
7
24
74
68
115
27
99
40
9
32
46
110
87
59
120
14
70
48
116
23
104
88
64
106
77
130
42
127
94
18
132
53
81
31
6
61
17
101
126
37
38
66
33
65
58
19
41
3
34
95
83
114
2
113
4
109
67
45
49
85
29
103
79
72
26
111
13
108
69
100
15
84
56
30
11
76
86
21
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.09
11 0.4
12 -0.15
13 -0.15
14 -0.15
15 0.16
16 0.41
17 0.4
18 0.09
19 0.42
2 -0.57
20 -0.15
21 0.16
22 0.06
23 -0.15
24 0.16
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
35 0.4
36 0.4
37 0.15
38 0.15
4 -0.62
5 -0.9
6 -0.62
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
3 4 5 16 cation
6 3 4 8 11 15 16 rings
6 6 18 20 21 23 24 rings
6 7 9 10 12 13 14 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>
8

> <PUBCHEM_CONFORMER_ID>
02A2F0A500000001

> <PUBCHEM_MMFF94_ENERGY>
89.4093

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340205314352267070
107951 10 17170975638613146385
11014199 57 18050289463837147438
11370993 144 17988928851042973288
11552529 35 17774439524204858867
117890 22 18343025518664730862
12363563 72 17969778785802231443
12403259 327 16557357148531408915
12422481 6 18195274250611445443
12553582 1 18121221149393596503
12633257 1 17916600751295524826
13140716 1 18412823607691050170
13402501 40 18198628722257311934
13583140 156 17202476882550364449
13785724 45 18121242006435975867
14223421 5 18342168986379884648
14251757 5 18266753389410390686
14863182 85 17470170722347549732
15422964 175 18266173027152687807
15927050 60 17476075727518875613
17627616 140 16751013710414680886
17913733 40 17274240882242065962
1813 80 17531244019172008269
19141452 34 18411982481554556769
19591789 44 18122344580005291641
20775530 9 18341054111401331666
21133410 58 17616514590882759183
21421861 104 17832159585912460579
22113638 7 17333356304470562550
221490 88 18342177769973035946
2255824 54 16966329470796051517
23559900 14 18339638928889693852
3298306 158 17689707563454867613
508706 21 18411412882670157190
56633871 153 18268441303147586931
6287921 2 17982452899517321698
6371380 46 18055636105552233728
6433294 58 18195528087125764034
7097593 13 18125167288431408147
9709674 26 18341322345014623348

> <PUBCHEM_SHAPE_MULTIPOLES>
462.25
8.75
4.85
1.12
5.32
0.97
-0.16
4.86
-1.43
-3.32
1.24
0.46
0
2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.787

> <PUBCHEM_SHAPE_VOLUME>
246.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$