70309224
  -OEChem-05042419283D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.1582    0.4278    1.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.9710   -0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    0.1931    1.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -0.4716    0.8270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.4819   -0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3765   -1.4913   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -0.3693   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -2.2761    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.0371    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.4363    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -2.7436   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.0132   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.2407    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451    1.5669   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    1.0392   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    0.2127    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    1.1871    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    2.0205   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    1.6426   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    1.3433   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -2.1970   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -1.6923   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -0.7405   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -1.6744    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -2.7126    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -3.0989    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -3.0943   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -3.5486   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318   -2.5878   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -0.4619   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -1.1156    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    2.1017   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    1.3684   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923    1.6246    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    2.9006   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102    2.4443   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    1.7065   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -0.1442    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -1.2926    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  2  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70309224

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.1
17 0.16
18 -0.15
19 -0.15
2 -0.66
20 -0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.9
5 0.44
6 0.3
7 0.17
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 10 13 14 16 18 20 rings
6 3 7 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0430D56800000001

> <PUBCHEM_MMFF94_ENERGY>
68.1574

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 8070028857044320945
11405975 8 18040431131434922464
121448 382 17060334162679485719
12633257 1 17967803942955222698
12788726 201 17977368761830220746
13103583 49 7853284423827360789
13464514 151 18271812259351942259
13544653 18 10303817596208301957
13583140 156 17603586331097880579
14178342 30 13768200550607928785
14251751 93 18269553999628304526
15163728 17 18191896550110176188
1601671 61 18408324380799550356
16752209 62 18058441187453373814
17349148 13 18202004300416657906
18186145 218 18335426754886480830
19862831 5 16343706525652953117
200 152 11959730473355290633
21033648 144 18261662791822548629
21033648 29 16733527386871116685
21524375 3 18411131450911839383
22907989 373 17981324804987861663
22950370 63 11963388510107800224
231179 274 18187642466596998277
23402539 116 18342731901657426729
23493267 7 18336830882906906914
23559900 14 18340774728474841590
25 1 18271808999619366801
4325135 7 18413385450381711743
474 4 18411699846852059071
4921388 177 15267062579841041021
5104073 3 18041837432645561680
56616090 46 18188492371721036919
6913067 236 11671486843245895602
83771 10 9583514330834299783

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
9.15
2.29
1.41
1.77
0.96
0.06
-4.95
-0.39
0.05
0.56
-0.56
0.27
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.939

> <PUBCHEM_SHAPE_VOLUME>
218.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$