2954307
  -OEChem-04162402213D

 45 47  0     1  0  0  0  0  0999 V2000
   -0.8700    0.6723    1.2181 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -3.2704    0.7732 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -3.1232   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.8258   -1.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.2611    0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    1.3696   -0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -1.8456    0.6166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.5684    0.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -0.4271    0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    3.3244    0.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9940    2.2551    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    2.8152    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    0.9313   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    0.5170    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    1.3922    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551    3.7899   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.7712   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -0.8246    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -1.9101   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -1.8082    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -4.2976   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    0.5900   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.6592   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    1.5125   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238    1.0933   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984    0.0112    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    4.2037    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    2.0577    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    2.6384   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    3.4669    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    2.8621    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744    0.1581   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747    1.0400   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    4.6165   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    2.9917   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    4.1493   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -2.7730    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.2943    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -5.1699   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -4.2974   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -4.3515   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -1.0815    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    2.3363   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495    1.5254   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   -0.6402    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 22  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 22  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2954307

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
12 0.18
13 0.18
14 -0.18
15 -0.14
17 -0.09
18 0.1
19 0.81
2 -0.38
20 0.5
21 0.28
22 0.71
23 0.05
24 -0.15
25 -0.15
26 -0.01
3 -0.43
37 0.37
38 0.37
4 -0.57
42 0.37
43 0.15
44 0.15
45 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
5 1 14 15 17 18 rings
5 5 23 24 25 26 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14

> <PUBCHEM_CONFORMER_ID>
002D144300000001

> <PUBCHEM_MMFF94_ENERGY>
58.5563

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.352

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979917439058979703
10595046 47 18337110185342152982
10670039 82 18410288129577312360
12107183 9 18118959197126868258
13177829 73 18335421253772106384
13383661 66 13683152359409990789
13540713 5 18264755593635881171
13631057 29 18270677679332311055
13690498 29 18130218384662035519
13911987 19 18197487442990876053
14251764 75 17980489962088491297
15183329 4 18040710382109313678
15463212 79 18334008368102569315
15876981 60 18337675338007415941
16992828 155 17895750690887412005
16994733 274 15648428171003704591
18608769 82 18337399326513675747
19427546 20 18411135870412055495
20101258 96 18194405717776517043
20511986 3 18261944168531891312
21033648 144 17898292702305496421
21781055 127 16843324472086827147
22393880 68 18272083907638808248
23402539 116 18412545448808900030
23559900 14 18130781300335073784
25147074 1 18262223444153037354
255183 451 17552910042491855015
2838139 119 18259704484915893408
3610482 184 18115046189603473196
474 4 18041000596357794656
5283173 99 18342457093108126896
531348 171 18341618101100926278
5372103 7 17242434029422702965
6034566 193 18198352762588490729
6299153 45 18189612744917287890
6327066 14 18263359184204767645
6328613 192 18041573554777791884
6700243 42 17625860340453228774
7288768 16 17676496012235018259
7808743 9 18410011009460082697
9981440 41 18333739009112861970

> <PUBCHEM_SHAPE_MULTIPOLES>
504.35
14.87
4.65
1.12
28.41
2.36
0.08
-8.55
3.8
-7.45
0.78
-0.39
-0.04
-2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1053.616

> <PUBCHEM_SHAPE_VOLUME>
288.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$