69926151
  -OEChem-05062417043D

 66 69  0     0  0  0  0  0  0999 V2000
    3.7889    1.8600   -0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039   -0.1983    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.7989    0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    0.2220   -0.4263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -0.9525    0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -0.3990   -0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9920    1.9190   -0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.1077    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.1044   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.5919    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -0.6339   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    1.6503    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    0.4139   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    0.3760    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.6759   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878    1.3494    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.9302    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -1.3564    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854   -0.4370   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -0.3636   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -2.7145    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -0.8939   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997   -1.5355    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7228    2.3895    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992    2.4619   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215   -3.1689   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.2579   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    0.8637   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903   -1.4800    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227   -2.8639    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130    0.9193   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5469   -0.2527    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    1.0895    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.9574    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.9530   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686    1.0603    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -0.1603    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -1.4870   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -1.0222   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    2.4926    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    2.0531    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -0.0599   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    1.1737   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    1.7619    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.7624   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    2.4060    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -1.3147   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257   -3.4484    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4271   -0.2082   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3231    3.2759    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365    2.6646    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3999    1.6138    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2636    2.9808   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3512    1.6708   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    3.1774   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198   -4.2350   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8708   -2.6075   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    1.8148   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729   -2.3868    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400   -2.8843    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -3.0831   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -3.6772    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600    1.9045   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5915    0.9457    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2030    1.7445    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.5428   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 44  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 45  1  0  0  0  0
  5 14  2  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 47  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  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 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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 28  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 31  2  0  0  0  0
 28 58  1  0  0  0  0
 29 32  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69926151

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
14 0.41
15 0.69
16 -0.15
17 0.1
18 0.31
2 -0.36
20 0.12
21 -0.15
22 -0.15
23 -0.14
24 0.37
25 0.37
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.87
30 0.14
31 -0.15
32 0.08
33 0.28
4 -0.73
44 0.4
45 0.37
46 0.15
47 0.37
48 0.15
49 0.15
5 -0.62
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
63 0.15
7 -0.84
8 0.37
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 6 donor
1 7 cation
3 3 5 14 cation
6 18 19 21 22 26 27 rings
6 20 23 28 29 31 32 rings
6 5 14 16 17 18 19 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042AFD0700000001

> <PUBCHEM_MMFF94_ENERGY>
127.7208

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.905

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17561083618315386254
10162869 55 18334012831275099244
10299344 5 18334295375002477094
10580692 12 18408603664651687423
10625338 86 15339120135208679706
106641 1 17989205971856216592
10670039 82 18259979389072344829
11315181 36 18202285792984798593
11719270 70 18060421291994152814
12013929 94 18342177829623127758
12082328 90 18411134745315071647
12089408 11 18260830402292281252
12592606 108 18410011048652689430
12741549 16 16917072192386592553
13811026 1 18202285805273529788
13885169 127 18408603652151972397
14118638 360 15841281341682609478
14394314 77 18410014303779223961
14856354 85 8141789579091374993
15065858 18 18341890789043417656
15183329 4 17022616494298794067
15198563 99 15719664369209002102
15419008 91 18270381858891097152
15461852 350 18411425028905819812
15510794 2 18131637768601066174
15554971 5 18187367653473636772
1577012 14 17894343354852768155
19841028 212 18337390423532560170
232437 2 18410293615221227094
23559900 14 18272646845234893865
23576562 1 13696445459622605739
249057 25 18337125521964290908
395649 100 18343584028017873665
4073 2 17968946412988428786
4339292 15 17774995848221508135
44280117 145 18408604795050993375
44389302 135 18338790097925075298
4625314 4 18412546518408770036
58083652 198 15769768074751679969
59682541 35 17346877867009767850
6009941 240 18411982447194564831
6126387 218 18407760318154239120
6691757 9 15769773585115716231
67123 10 18411701011231203880
9663363 56 15841555176698393491
9689198 14 8286199452972200434
9831232 110 18339367370797298078
99344 41 18410575063384109870

> <PUBCHEM_SHAPE_MULTIPOLES>
642.48
34.96
2.76
0.95
45.44
1.32
-0.01
3.42
0.85
-5.38
0.09
-0.81
-0.36
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1375.252

> <PUBCHEM_SHAPE_VOLUME>
354.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$