40182969
  -OEChem-04192423563D

 58 61  0     0  0  0  0  0  0999 V2000
    4.8868    0.8780   -0.0728 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -4.1267    0.1082 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -3.7549   -1.7499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -4.1112    0.0803 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -0.5262   -1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728    1.8393    0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079    0.4783   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    1.3876   -0.7959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    2.0732    0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.9963   -0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -2.9689    0.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.7684   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    1.3269   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.4543   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.5660   -1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    1.6782    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.6004   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    3.0745   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    2.6762    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    4.3237    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    4.1746    1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    0.7258    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.1816   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -0.5806    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.0964    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.1850   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -2.0071   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -1.4629    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.5280    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.8145    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -3.4683   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.6944    2.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -2.8784    1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.4804   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    2.2263   -3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.7220   -3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    2.6631    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    3.4349   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -0.4002   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.3785   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    2.2858    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    0.7494    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623    2.7746   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    3.2487   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    2.3359    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.4345    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    4.3135    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    5.2468    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    4.4698    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    4.7775    2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.9851   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239    0.3155    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -1.6758   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899   -2.0857    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.4098    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -1.9279   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -1.6772    3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -3.8158    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 51  1  0  0  0  0
 11 30  1  0  0  0  0
 11 33  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40182969

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
142
57
111
93
68
19
18
108
70
103
1
84
134
115
86
42
94
52
23
90
100
89
37
98
60
102
5
20
66
118
136
72
85
77
83
58
116
28
121
14
49
87
88
8
24
74
113
10
131
143
56
128
139
75
124
110
80
62
47
33
32
92
26
22
25
38
35
130
106
45
132
76
109
96
126
120
97
59
44
61
6
69
135
71
41
107
91
48
140
117
101
43
17
54
27
129
119
141
73
125
30
50
127
55
81
39
99
46
31
29
21
13
137
9
112
63
82
123
78
40
65
105
133
12
11
104
95
15
51
36
114
34
16
122
67
7
64
79
3
138
53
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.45
10 -0.55
11 -0.62
12 0.06
15 0.36
16 0.36
17 0.57
18 0.37
19 0.37
2 -0.34
22 0.1
23 0.12
24 -0.01
25 -0.15
26 -0.15
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 0.16
31 1.16
32 -0.15
33 0.16
4 -0.34
5 -0.57
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.65
7 -0.65
8 -0.85
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
5 9 18 19 20 21 rings
6 11 24 29 30 32 33 rings
6 22 23 25 26 27 28 rings
6 8 12 13 14 15 16 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>
2

> <PUBCHEM_CONFORMER_ID>
026524B900000002

> <PUBCHEM_MMFF94_ENERGY>
88.2755

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.765

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17531828861011957868
10928967 22 17750791043911737418
11049842 53 17907332899271500045
11513181 2 18342740728253765550
11552529 35 18411973684933727724
12107183 9 18048599214059748880
12422481 6 17608938581613772709
12596602 18 18270683194312899480
12633257 1 18120366562908198874
12788726 201 18266193879778189379
12892183 10 18342452677607634644
13583140 156 18059561529635625256
13726171 33 17845675719097586136
14040222 75 14158622247057647590
14784336 7 17691399033594237919
14950920 106 18340189805452150058
15250474 111 18334853943920379938
15347590 135 17907293604721606256
15484559 13 14790476743277295276
15537594 2 18113060449997244206
161222 619 16241786977473177461
16728300 4 17969225534639429681
17818456 19 18338238163406609433
1813 80 16733273348129538532
19315092 285 17973699644435737610
20554085 129 17841991084192613633
20764821 26 16805620174060790314
21033648 29 16702019730041557032
21703447 108 17982438593045094937
23366157 5 17114953747994833941
23559900 14 17986981637345787221
3044373 233 15792005611255084696
3117164 225 18267305322529935360
3737641 26 18041558040928188962
3886686 26 18193279585656830851
460360 51 18040999492778137453
463206 1 17758677041489847914
66674814 147 17603861264981980530

> <PUBCHEM_SHAPE_MULTIPOLES>
623.62
12.31
5.48
2.24
6.44
2.85
0.05
0.48
-4.16
-7.79
-1.01
1.78
-0.32
-4.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1325.124

> <PUBCHEM_SHAPE_VOLUME>
350.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$