146149769
  -OEChem-06142410133D

 43 45  0     1  0  0  0  0  0999 V2000
    3.9704    1.5314   -0.0726 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -2.6800    0.2313 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -2.4654    0.9984 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -2.9929   -1.0946 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680    1.6025    0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    2.6693    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    1.2806    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    0.3279    0.6846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    2.3657   -0.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    2.0736   -1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -0.7854   -0.4374 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2490    0.0819    0.7107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5921   -0.5452   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.2600   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    0.3874    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    0.9499   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -2.2731   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    0.7900    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.6555    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    1.1963    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    1.1477   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -0.1601   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -0.4379    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829   -1.7102    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529   -2.7496    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.4047    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.9210   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -1.0688   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    0.5303   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.0481   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.3890    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    1.3539    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    1.1644   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.4790   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -0.4009   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.2060   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    0.6401    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    2.2347    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.9733   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -0.1752   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090   -0.4641    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211    0.3765    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -3.6717   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  3  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149769

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
83
85
160
25
86
55
16
91
43
95
128
44
24
23
38
53
125
201
100
178
186
152
22
208
122
74
41
82
162
131
20
94
139
33
126
144
112
196
5
28
207
51
193
106
2
97
209
6
140
34
118
61
62
150
13
15
187
204
132
182
65
19
179
3
54
158
141
40
81
212
80
92
148
214
102
117
58
30
8
77
168
151
191
68
63
72
190
202
47
124
4
105
111
39
171
56
76
103
205
89
109
73
173
108
17
45
136
12
181
110
120
130
142
18
177
138
157
79
27
183
174
149
199
113
60
101
7
175
184
52
78
121
189
26
123
137
143
114
69
147
195
21
154
163
215
213
153
164
11
192
99
135
166
48
46
194
71
180
50
59
134
88
167
84
9
197
14
146
93
170
32
188
104
31
66
133
185
87
57
75
210
155
116
107
176
145
159
200
156
161
127
64
216
42
29
206
169
90
36
67
115
198
98
129
119
211
37
203
165
96
35
70
172
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.09
10 -0.21
12 0.11
14 0.3
15 0.3
16 0.11
17 1.02
18 0.57
19 0.06
2 -0.34
20 0.09
21 0.23
22 0.09
23 0.2
24 -0.2
25 -0.18
3 -0.34
4 -0.34
43 0.18
5 -0.65
6 -0.65
7 -0.57
8 -0.66
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 11 12 13 16 rings
5 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B6118900000001

> <PUBCHEM_MMFF94_ENERGY>
49.0042

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.86

> <PUBCHEM_SHAPE_FINGERPRINT>
11315621 136 18271536281870704150
11405975 8 18193274096794011169
11543360 7 18260269616485672297
11796584 16 18194960734651165515
12553582 1 16630802197405094353
12730499 353 18342176717147074360
12788726 201 17060063605741484017
13009979 54 17129309649947699706
13617811 41 18042121111340966791
14617045 38 18272373130942482759
14659021 117 16470385340393316583
14863182 85 16701451252902959286
15082195 135 17749687275506413548
15537594 2 17560796663007774773
15799311 1 18341629079253099691
15961568 22 17458067083785451860
17492 89 18341332176321708815
17844677 252 18337676309013071161
18222031 100 15410314595212353121
20645477 70 18341615858753048706
21033650 10 17024035839267173005
21344244 181 17274560809765981574
21344244 246 18272102557078125222
21774942 28 15358794787712555759
21860390 5 17167874058087212060
22149856 69 18343032103371803459
22393880 68 18262806155108348151
235170 7 18260544494450567525
23559900 14 18267857281397977616
23569917 315 18342464742746165390
238 59 18338248085044723018
239999 70 18131077043081702582
25222932 49 18059286669114123127
3004659 81 18268142050751864515
3060560 45 18412266134443715740
312423 11 17845379851315304304
329604 57 18412826880778019331
404807 78 17973170805145054651
4340502 62 18343017822341545978
437795 51 17416968524254245977
439807 62 18409729539559424675
46194498 28 18335420231232669757
484989 97 18341625827610182238
495365 180 17895197636938520360
497634 4 18411986845753324417
5104073 3 18130222662675802761
5281201 14 18261111816443455525
633830 44 16516540880342946933
7164475 11 17842274766275982264
7471813 234 18052255095023349704
960060 61 17988067890647292869
9841814 1 16199853008412114520

> <PUBCHEM_SHAPE_MULTIPOLES>
463.97
14.38
2.99
1.43
22.13
1.58
0.02
3.86
-2.27
0.35
-0.32
-0.79
-0.36
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.231

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
