44372404
  -OEChem-05042419173D

 42 42  0     1  0  0  0  0  0999 V2000
    1.6318    2.8356   -1.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -4.2177   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -2.3203   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -2.4556    1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    2.0830    0.5107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    2.0149    0.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0183    0.7018   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -0.5343    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    2.4247   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    2.4948   -0.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2227    2.1439    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -1.8168   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    1.1714   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -3.0594    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.0187   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.1034    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -1.2016   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -0.1169    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.2694    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    2.8596   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    0.7693   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    0.5723   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -0.4678    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.6081    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    2.7907    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    1.7173   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    3.4043   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    3.2872    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    1.3651    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    2.0771    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    3.1138    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -1.9245   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -1.7549   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -3.0014   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -3.1663    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.0653   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    1.9926    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    3.6850   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -0.1557    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -4.9815   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.0856   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -2.3109    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  4 19  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44372404

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
101
40
42
24
156
106
27
74
112
46
192
166
186
63
102
198
109
32
196
145
20
39
169
57
137
118
13
114
69
22
53
190
7
16
123
31
179
98
87
76
157
117
65
35
180
139
125
183
188
171
51
110
19
62
79
54
56
70
136
94
132
17
164
121
81
135
88
151
165
83
72
93
174
8
80
86
12
100
142
107
195
99
194
122
150
38
172
82
95
10
64
89
78
160
152
23
140
14
191
133
50
127
91
181
33
130
187
182
178
120
30
153
48
71
141
55
143
44
111
193
9
58
185
15
104
84
75
68
45
115
6
47
158
67
37
4
163
96
61
18
105
148
66
103
97
149
49
113
155
154
25
73
124
28
41
85
52
29
131
34
129
138
173
26
197
43
161
168
176
184
59
5
144
159
189
116
146
119
92
147
177
162
108
126
1
77
36
167
90
134
60
21
175
170
3
128

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.42
13 -0.14
14 0.28
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.68
25 0.36
3 -0.53
36 0.15
37 0.15
38 0.4
39 0.15
4 -0.53
40 0.4
41 0.45
42 0.45
5 -0.9
6 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
02A511B400000002

> <PUBCHEM_MMFF94_ENERGY>
27.9354

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17631716176258739416
12553582 1 18191315883300594220
12633257 1 17984408651509162418
14178342 30 18412541037276269441
1420 336 18409169896261115099
14251705 54 18121774199695463107
14251757 5 17979371763274288270
15003188 3 17412764816750067389
21421861 104 18118701039273906027
23184049 29 18410853300039453143
23557571 272 18130503158115353675
238 59 16893982713658129891
2748010 2 17615128784991552621
465052 167 17607841359968463673
6992083 37 18336547093037749553
8199 65 17328583328857321591

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
5.75
4.55
1.38
1.25
3.11
0.13
1.74
1.85
2.61
-0.93
-0.5
-0.61
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.01

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$