23615444
  -OEChem-05102418373D

 39 38  0     1  0  0  0  0  0999 V2000
   -1.8182   -2.2266    1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -2.1294   -1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142    1.7107    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333   -0.5097    1.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0135    0.4009    0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    1.5482   -0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.5480   -0.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -1.2625   -0.9288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.6662   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    0.1299   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.0325   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -0.0555    0.1840 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9768    0.7474   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.5364   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    0.1773   -0.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6841    0.0781    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.5578   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    0.4045    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    0.7613    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.4577   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.7564   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    0.3159    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -0.9576   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    0.2505    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -1.0523   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.1503    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    0.6056   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    1.8313   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    1.5614   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    1.6316   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    0.3125   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    0.6624   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    0.2847    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -1.0004    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512   -1.6008   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -1.7656   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -3.1969    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    1.8196    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459    0.8474    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23615444

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
118
31
153
97
57
79
32
152
42
3
60
75
14
12
86
96
38
93
77
127
122
68
76
44
149
26
131
65
56
148
115
126
67
50
28
34
120
55
137
144
74
145
84
108
82
87
114
80
146
16
155
40
150
18
141
4
81
29
30
59
8
95
33
151
140
133
90
61
27
49
62
85
7
154
5
100
9
69
104
21
99
136
72
35
94
11
20
143
116
117
19
53
129
70
92
128
64
156
46
15
138
66
110
52
106
47
6
48
103
107
78
135
123
25
101
121
73
43
13
130
124
10
102
22
132
39
134
109
63
2
89
91
98
142
37
105
23
119
58
112
83
139
54
111
17
36
125
147
71
45
113
24
51
88
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
11 0.27
12 0.33
15 0.33
16 0.06
17 0.66
18 0.66
19 0.66
2 -0.57
29 0.36
3 -0.65
35 0.36
36 0.36
37 0.5
38 0.5
39 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.9
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 1 2 17 anion
3 3 4 18 anion
3 5 6 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
016857D400000001

> <PUBCHEM_MMFF94_ENERGY>
14.5079

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.15

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18189335830557872772
12236239 1 17312825982869825549
125118 31 17346605144622967297
12616971 3 17531244002345482574
13533116 47 17702952422637156582
14123256 10 10879991359266310164
1420 363 7997967977150800285
14251764 18 17894632586777798284
14528608 73 12895075128548456832
15183329 4 17967527986742553247
17844677 252 12396293747497878518
200 152 12607407672195672637
20281389 69 18187367640435883957
21424621 283 17274837800912522011
221357 26 10665227055922108158
2297311 6 10953454115936833623
23035841 295 12901547948969219761
23402539 116 18341894100109944341
23559900 14 17703502285555909321
300161 21 18201998837297404670
34797466 226 10953747694622118194
5104073 3 17969506090013253160
5281201 14 12035442844782651798
559249 180 18335701663085543031
59755656 520 17749390395316026571

> <PUBCHEM_SHAPE_MULTIPOLES>
345.83
18.58
1.58
1.17
0.48
0.79
0.17
-5.41
4.33
0.75
-0.02
-1.19
0.08
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.859

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$