69689695
  -OEChem-04232414103D

 69 72  0     0  0  0  0  0  0999 V2000
    6.6861    0.8715    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382   -2.0868   -1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6473   -0.6678    1.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -0.3276    0.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    1.4107   -1.8727 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -0.4971   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    0.8314   -1.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    2.6534   -0.1961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    3.0297    1.6662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    0.5558   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    0.2901   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.9775    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    1.7507   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -0.7221   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.0753    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.6203    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -0.8013    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -1.5022   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    0.0659    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    2.2977   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -1.8640    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -2.5650   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -2.7459    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    1.9023   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    0.1255   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -1.8256   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    0.4724   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    2.2668    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    1.1806    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -0.6212   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    0.7961    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -1.0098   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -0.3005    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504   -3.3606   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9414    0.1147    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.0312   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636    1.2377   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    1.9086    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    1.2285    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    2.6332   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    2.0249    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -1.7226   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -0.7457   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    0.2573    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -1.0302    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    1.4912   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.1320    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -1.3983   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    2.2243   -3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    3.3485   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -2.0011    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -3.2499   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -3.5711    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    0.0918   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278    1.1676    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -0.4269    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365   -2.4015   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -2.3800   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259   -1.7272   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -1.1883   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    1.3632    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    3.2004    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    3.7854    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -3.6024   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278   -3.3775    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272   -4.1150   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8355   -0.3178    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1901    1.1484    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402    0.0525    3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 46  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  7 27  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  2  0  0  0  0
  9 28  1  0  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  2  0  0  0  0
 18 48  1  0  0  0  0
 20 24  1  0  0  0  0
 20 49  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
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  2  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69689695

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.14
13 0.27
14 0.3
15 0.3
16 -0.14
17 -0.15
18 -0.15
19 0.69
2 -0.36
20 0.41
21 -0.15
22 -0.15
23 -0.15
24 0.48
25 0.3
26 0.3
27 0.31
28 0.41
3 -0.36
30 -0.15
31 -0.15
32 0.08
33 0.08
34 0.28
35 0.28
4 -0.66
46 0.36
47 0.15
48 0.15
5 -0.9
51 0.15
52 0.15
53 0.15
6 -0.66
60 0.15
61 0.15
62 0.4
63 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 9 donor
3 7 8 24 cation
3 8 9 28 cation
6 16 17 18 21 22 23 rings
6 27 29 30 31 32 33 rings
6 4 10 11 12 14 15 rings
6 7 8 24 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0427615F00000009

> <PUBCHEM_MMFF94_ENERGY>
139.3597

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.077

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18409732855521570820
10165383 225 15554447388654086973
10815517 723 18409724101402860679
11007060 377 17821728347433121280
12035758 1 18410846677706265720
12104220 1 18342453746779996336
12106331 60 17894349951743244697
12166972 35 16153434969230560375
13782708 43 18265044744473127070
14068700 675 18409448132943429997
14117953 113 18260539027294829847
14279260 333 17345474778772685570
14705955 166 16629979716048382665
14849402 71 18058727043756071984
14856354 85 17632568383616331956
15183329 4 18040992952055044442
15297060 5 18202847652191113339
16112460 7 18334582386282164276
17349148 13 18114186349961855589
18608769 82 18272370888542182454
20028762 73 18410289250321723047
21796203 349 17897194440186298857
25019877 29 18060140959209828518
3383291 50 18186802500075600330
392239 28 18271806847951813953
4098825 35 17703789219852712906
463206 1 18263934409659237835
469060 322 18114177510655689501
6287921 2 18269846333004954607
9896288 288 18059577936779648945

> <PUBCHEM_SHAPE_MULTIPOLES>
672.79
19.34
2.94
1.85
19.16
0.48
-0.28
5.66
-5.35
-3.46
0.5
-1.23
-0.51
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1438.194

> <PUBCHEM_SHAPE_VOLUME>
371.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$