69755277
  -OEChem-04262417253D

 63 65  0     1  0  0  0  0  0999 V2000
    6.6030    4.1404   -1.0867 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -3.4096   -0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    2.9671    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399   -0.3939   -1.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802    2.2197   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -1.3452    0.2041 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0920   -2.1348    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -2.7639   -0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5322   -0.8709    1.2383 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0683   -0.8286    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -3.2070    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -1.1376    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -2.9683   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -0.6666    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -2.3564   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    0.2728   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -1.2501   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    0.9966   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894    0.8555    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -1.5541   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288    2.3033   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    2.1621    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    2.8860   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.5655   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709   -0.9455   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    0.7499    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    1.6856    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -0.0100   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692    1.3055   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    3.2724    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1958   -1.7569   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3767    2.3480    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -3.4260    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -0.0486    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    0.2126    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -1.4071    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -4.1239    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -3.4369    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.7775   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -1.4109    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224   -2.7229   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -4.0132   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -2.3442   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.4884    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -0.6236    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.2693    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -0.2353   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    0.5682   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061    0.3013    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -2.5927   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    2.8660   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    2.6161    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -1.9804   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    1.0106    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    4.3344    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    3.1408    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    2.7168    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2382   -1.8852   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293   -2.4395   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749   -2.0024   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1366    3.1127    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7623    2.6623    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8797    1.4034    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  3  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69755277

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
193
20
43
90
60
149
25
140
93
68
47
141
19
102
42
158
152
15
113
182
18
178
100
211
164
35
85
124
39
52
66
41
154
183
214
180
33
24
87
81
128
134
48
160
217
32
59
26
86
111
127
216
63
186
5
162
208
204
174
71
195
116
175
190
171
199
80
148
156
27
103
122
215
57
197
13
95
201
40
73
144
123
54
98
121
213
120
136
31
11
65
9
78
28
36
176
198
179
192
117
30
138
205
79
49
7
70
187
142
194
161
188
53
14
3
12
133
196
139
74
210
4
104
94
88
99
172
67
75
218
46
58
170
109
132
118
166
207
72
97
147
37
34
203
167
6
50
157
129
165
153
105
96
8
146
92
55
23
135
89
169
10
125
202
119
101
131
150
17
159
76
107
84
184
16
1
29
155
44
151
69
209
45
114
177
110
137
130
61
64
181
163
126
185
38
212
21
106
189
173
22
108
56
115
206
145
200
112
191
143
62
168
83
77
82
91
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.19
10 0.27
11 0.3
12 0.41
15 0.62
16 -0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.18
21 -0.15
22 -0.15
23 0.19
24 0.03
25 -0.15
26 -0.15
27 0.08
28 0.08
29 0.08
3 -0.36
30 0.28
31 0.28
32 0.28
4 -0.36
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.81
7 -0.66
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 16 18 19 21 22 23 rings
6 24 25 26 27 28 29 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0428618D00000002

> <PUBCHEM_MMFF94_ENERGY>
117.7609

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18270414780142481832
10595046 47 18340482279692815003
10673678 19 18413111671554209750
11101153 10 18410009914818389637
12047536 79 13984661473361366046
12821665 9 18410854395868173455
13617811 41 18339069484270689337
13782708 43 11455891343101217379
14394314 77 18410860936935300509
14705955 166 14274272814336389542
14790565 3 18409732837750929472
15001296 14 18336268933665203269
15064981 113 17701563873402377164
15183329 4 18272653467351868704
15320295 44 18342176609540861109
15357212 105 17486512407916685329
15419008 145 18042390367225891160
15840311 113 18334581200379969973
15961568 22 18408602539560465597
15979999 66 17840036148461058806
16992752 21 18058722637746958183
19302320 297 18187367636642160848
19438510 23 18041278867948272714
20058555 10 18408603669015668364
20715895 44 18408887365392154698
21298829 104 18408325501316879972
23522609 53 17988095391786613201
23559900 14 18058714807662250915
245318 6 17968959572594001364
2748736 6 18335978753137703044
3472631 163 18409449219818056262
3918712 181 18412536631041549544
4073 2 18408041789358865195
44249763 50 17416390169012658546
474113 269 8430311295891408953
54583773 228 18410569588592836493
5776283 40 18198340865487162136
6057620 51 18339633534490209863
99344 41 18409448072502865764

> <PUBCHEM_SHAPE_MULTIPOLES>
617.83
22.14
4.57
1.4
8.81
1.37
-0.4
18.05
5.92
-3.44
0.67
-0.48
-0.12
-3.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1300.38

> <PUBCHEM_SHAPE_VOLUME>
351.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$