169211407
  -OEChem-07222408093D

 44 47  0     1  0  0  0  0  0999 V2000
    3.7902    1.6768    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    2.5914    2.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -0.9180    0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -1.3300   -2.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    2.0589    0.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    0.4440   -1.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    1.1410    0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    1.9344   -1.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    2.4597   -0.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1076    1.3405   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    2.8828    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.9140   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    1.2573    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379    1.9758    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -0.6593   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.3983    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0594   -0.8106    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -2.0571    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129   -0.6876   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531   -2.0454    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -3.1807   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601   -1.8112   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -3.0578   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155   -2.1958    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780   -2.3214    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    2.7393   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    3.2895   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.2734   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.4791   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    3.9259    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.7594    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    0.0777   -2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.3860   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.5520    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    0.6447    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.3276    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -2.1632    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    0.2731   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -1.8921   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -2.9478   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -4.1513    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -1.7160   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5799   -3.9328   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882   -2.4328    3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169211407

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.3
11 0.3
12 0.3
13 0.3
14 0.69
15 0.78
16 0.23
17 -0.03
18 -0.15
19 -0.15
2 -0.57
20 0.48
21 -0.15
22 -0.15
23 -0.15
24 -0.2
25 -0.18
3 -0.43
36 0.1
37 0.15
38 0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.18
5 -0.66
6 -0.66
7 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 25 hydrophobe
1 4 acceptor
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 17 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
0A15F60F00000001

> <PUBCHEM_MMFF94_ENERGY>
64.0561

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.906

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18342168961180423850
10319926 262 14692302788910276693
10498660 4 12180422180056728484
10669705 162 18262224604717373287
10883706 89 18265354905963592283
10928967 22 18272644628372769638
10981352 41 18190181381313314355
11315621 136 18409167684932829622
11387372 6 18193008028007338283
117089 54 18055642720213800646
11796584 16 17532071934838723773
11991303 11 18044934568081285765
12107183 9 17917436372123403761
12422481 6 17203336563467737719
12623949 98 17099758389782564059
12633257 1 17131834313201852093
13103583 49 17131833209178927165
13383661 66 17969237774911569603
13402501 40 18334573581108532378
1361 87 18260831505572089735
14480069 147 18410577258175415926
14647877 103 11743542320313788330
14950920 106 16629953443026699611
15238133 3 12031781496863265682
15510800 12 18261662731671881219
15537594 2 18129659828243561908
15669420 48 16226343615111676718
15721738 202 17822867466980432150
16120349 189 7964213503260605975
16989378 47 15431168070626967619
16991981 162 15793118278373125983
1768 210 11602826817363103383
17909252 39 18341894052913179594
19246450 95 17416703353727550739
193927 3 18114176493080619469
20715895 44 8502379927478004062
20775530 9 18410004433907447790
212916 134 14117245017923641205
21315759 227 18263344924807297378
21365058 27 17690280834484733172
21401589 2 9727346978697322621
21796203 349 17775564235260458786
221490 88 18341884157271307032
22864921 267 18263945374806392627
22907989 373 14418133981246531609
22950370 63 18201717298228695188
235170 7 17168986678123986566
23559900 14 18339905044393759500
25269216 80 16298393474536139475
3089732 80 18334576862632474891
3117164 225 17989208118818216801
314194 84 18269546316226970653
3459 39 14189304738012468331
3737641 26 18412542136808827120
3862424 121 17460340908265367875
437795 139 17459451274788637794
437795 150 17769111055610279182
437795 70 17459483323687187035
4394409 98 15949891937635196774
439807 62 18188491276694462318
44062 13 18195799678912949188
46194498 28 17968095373829688524
474113 269 18271806896046286799
5486654 36 18200311005080983568
56633871 153 18268994353296199823
5895379 119 12644872942111373320
5912855 24 18342748390158774064
613672 6 18191283027011678737
633830 44 13986351246634140812
6422251 121 18335700490702338091
7918774 8 18041003981361950331
7970288 3 18267302226222758727
8217 86 18334863805434356014
86090 222 18114738360428411787
88748 71 18342172228979875492
9511036 111 17103947129711572802
999808 66 18342460305469513662

> <PUBCHEM_SHAPE_MULTIPOLES>
476.07
14.73
4.15
1.9
3
0.7
0.03
18.55
2.5
0.1
1.04
2.36
0.1
3.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1013.938

> <PUBCHEM_SHAPE_VOLUME>
266.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
