69197197
  -OEChem-04232407083D

 69 73  0     1  0  0  0  0  0999 V2000
   -1.1103   -1.6901   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8676    0.6297   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238    3.0695    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -4.2654    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.0549    0.4207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946    1.1480    0.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286    0.7848   -0.7220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -3.0801    0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -0.8534    0.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.6325   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -1.1687    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.5145   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -0.0473    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    1.6064   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1746    1.8335    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476   -0.1542   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090    1.8420    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810    0.0048   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5884    1.9379   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.0365   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -1.0912   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -3.3233   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -1.4397   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -2.7360    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -3.6621    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -0.5425   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.5595   -1.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3167    2.1161   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    2.6442   -2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -2.1203    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -5.5600    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    2.2880   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    2.4571    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724    2.8009    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    2.9699    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    3.1418    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -0.2475    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -1.6628   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -1.9441    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    0.9363   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    0.1212   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -0.4233    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.3737    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    2.1061    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    2.3679   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333   -0.5816   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297   -0.8167    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0420    1.2428    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3786    2.8349    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2828    0.6012   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9585   -0.9768   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5329    2.3749    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1958    2.5655   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -0.0963   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -4.6531    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    0.9092   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    1.2398   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    2.2035   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    3.2310   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    3.3385   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -2.4035    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -6.1795    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -5.5304    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -6.0389   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763    2.0276   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    2.3551    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    2.9352   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    3.2398    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858    3.5422    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 57  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  2  0  0  0  0
  9 26  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 54  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 36  2  0  0  0  0
 34 67  1  0  0  0  0
 35 36  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69197197

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.36
10 0.28
13 0.3
14 0.3
15 0.69
16 0.3
17 0.3
18 0.28
19 0.28
2 -0.56
20 0.08
21 -0.15
22 0.08
24 0.31
25 -0.15
26 0.41
27 0.51
28 -0.14
3 -0.57
30 0.47
31 0.28
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.36
5 -0.66
54 0.15
55 0.15
57 0.4
6 -0.66
61 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.87
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
3 7 9 26 cation
3 8 9 30 cation
6 2 6 16 17 18 19 rings
6 20 21 22 23 24 25 rings
6 28 32 33 34 35 36 rings
6 5 10 11 12 13 14 rings
6 8 9 23 24 26 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041FDD8D00000002

> <PUBCHEM_MMFF94_ENERGY>
132.5406

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.075

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18266734869875439576
10673678 19 18343024371660549706
10939801 23 18343863321631194039
11062273 23 17972602370471157138
11135609 187 18409728448811532033
11135609 201 18341041999419327596
11578821 258 18126287438127265041
1200032 147 18334295388325041072
12522641 68 18201724010999537174
12655387 17 14490745707817456701
12677640 9 18051697938769781765
12925494 130 18339358682072747858
13248334 5 18265897947721203034
1361 2 18408326570921608633
14190465 44 18341601651070195498
14294032 229 18121231019687456554
14395042 24 17827925340875530987
14400156 96 18113057147235615148
14565420 104 18335700516202642250
15145343 34 18060413595819362841
15320295 44 18270396093499081343
15351339 4 18202566155238432752
15840311 113 18342736300536900512
15890870 6 18411420635360588824
19304671 126 17632587080395759880
19319366 153 18342171129231423063
20691028 202 18411140272854039956
21033648 29 18336551611754807940
21987483 16 18113058234274525507
22122407 14 18198919014949659201
23522609 53 17631183979262467193
23845131 108 18335424594576824003
3918712 181 18342452651795886609
4073 2 18408327679714436771
4625314 4 18268710520471666327
4760202 70 18200863042677397671
5109719 28 18341342106364790027
57527293 21 16081654512363397430
6176135 31 18260831539947730764
6695519 79 18123502507779349531
9849439 229 18412257363750966034
99344 41 18408885161573142373

> <PUBCHEM_SHAPE_MULTIPOLES>
692.48
23.92
5.76
1.28
31.69
6.68
-0.13
-29.54
2.13
-6.34
1.24
-1.04
-1.02
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1489.182

> <PUBCHEM_SHAPE_VOLUME>
375.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$