69781970
  -OEChem-04242418553D

 66 70  0     1  0  0  0  0  0999 V2000
   -4.5895   -0.2355    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710   -2.3741    1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    0.6304    2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    1.9084   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -0.8407   -0.6291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -1.2263    0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -0.3632    0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    0.3283   -1.9031 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    1.5103   -3.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -1.7770    0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5575   -2.3128    0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8666   -2.9661    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -3.3708   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -3.9536   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -4.4962   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.2224   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -0.0021   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.2646   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -1.3631    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    0.1911    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    0.8727   -1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    0.8400   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9407   -0.2886    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    0.1380    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    1.4160   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154    1.0182    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961    0.7084    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    1.3482    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    2.0545    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858    1.1965   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1995    3.2691    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131    2.4111   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8700    3.4473    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3913   -0.5044    2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    3.2731    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -1.2127    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -2.8147    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -3.5008    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -2.6611    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -2.9152   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -3.7973   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -4.7860   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -3.4688   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -5.1736   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -5.0877    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    0.7583   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.8575   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.7116    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.4260   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485   -0.4804    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732   -1.1106    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.3585    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    1.9137   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    2.3473   -3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    1.4768   -3.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    1.9283    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3246    0.3974   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1654    4.0762    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4348    2.5502   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3583    4.3931   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055   -1.4274    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606   -0.5346    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -0.4196    3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    3.5715    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877    3.3949    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    3.9143   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4 28  1  0  0  0  0
  4 35  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  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  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69781970

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
101
98
10
80
4
128
77
114
89
19
57
122
36
112
121
52
138
87
79
133
13
129
33
127
126
20
111
62
14
132
71
47
56
54
40
107
103
65
91
95
82
96
28
41
23
137
124
135
69
78
136
49
51
72
75
53
27
115
18
110
35
123
83
30
25
55
120
16
59
131
84
73
130
32
88
24
46
58
109
106
22
74
94
70
117
63
50
34
15
67
68
29
102
66
76
90
125
119
12
42
48
11
139
60
134
3
81
113
6
116
37
92
26
104
8
85
64
39
118
97
21
31
17
100
9
2
43
93
61
7
99
44
105
5
38
108
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.43
10 0.37
11 0.3
16 0.37
17 0.3
18 0.72
19 0.78
2 -0.57
20 0.31
21 0.41
23 0.42
24 -0.15
25 -0.15
26 -0.14
27 0.08
28 0.08
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.28
35 0.28
4 -0.36
5 -0.84
52 0.15
53 0.15
54 0.4
55 0.4
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 donor
4 5 7 8 18 cation
6 10 11 12 13 14 15 rings
6 20 22 24 25 27 28 rings
6 26 29 30 31 32 33 rings
6 5 6 10 11 16 17 rings
6 7 8 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0428C9D200000001

> <PUBCHEM_MMFF94_ENERGY>
131.2106

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.86

> <PUBCHEM_SHAPE_FINGERPRINT>
10883706 89 17168141192078391489
11136131 41 18191584151923185771
11297750 10 17464816766524841743
11475781 23 18202291294194456453
12422481 6 17676490527946922359
12522641 68 17988921189048814151
13248334 5 18052538777229297935
13383668 40 18201154340450639838
13673619 4 12829483757724174030
14294032 229 18410008875251817927
14394314 77 18113897221322398844
14767858 380 12679463084163575333
15238133 3 18336836389292357076
15439362 3 18340773645589481183
15803439 3 16630806608537079071
16994733 274 17489581247590293845
19302320 297 17968107425650956541
19304671 126 17559129674927036861
20554085 129 18130780153161775307
20982279 24 14563346486886930504
21033648 29 18341907298280655167
21424621 283 18272371975194859817
21781055 127 18339093583917288556
21792965 68 18201441406799543008
22033318 11 17748828514160446384
23522609 53 17605008090132889724
23559900 14 17844271686177902694
23569914 2 16770949368391774712
249057 25 17531817986334073191
25269216 80 15841262685521302633
2747138 104 11602816917241653966
2748736 6 18408887318005382045
3411729 13 18334859364406997779
3918712 181 18342739594260995697
393628 179 18060126644542941993
4330586 98 13038893473986059661
4756326 101 16844708881953945538
5104073 3 17458914863063214545
54039377 194 9439396948394568481
5470011 282 12463567387533243241
6058803 2 17680153172730004686
6201320 77 14997109277766388946
636775 8 8502382148155749624
6371380 46 18201993365324941025
9555976 147 17677907897087874971
999808 66 12612751320271431473

> <PUBCHEM_SHAPE_MULTIPOLES>
671.9
23.94
4.54
1.88
14.56
3.29
-0.37
-31.65
9.01
3.98
-0.24
-2.75
-0.68
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1454.435

> <PUBCHEM_SHAPE_VOLUME>
363.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$