70536322
  -OEChem-04252409173D

 46 47  0     0  0  0  0  0  0999 V2000
   -3.0421   -0.0841   -0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    2.2181    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -4.0775   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    1.4604   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    0.4200   -0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    2.1915    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -2.0651    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    1.7492    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -1.3369    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    1.8544    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -2.1301    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    2.7539    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -2.6764   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    0.6474   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -3.4180   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    1.5548   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -2.8067    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    2.6567    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -3.3529   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.5501   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    0.6867   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    2.3499    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    1.9270   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    2.7251   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -4.1051    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734    0.3075   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -1.9418   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.1582    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.8915    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    2.6100    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.6552    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    3.6189    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -2.6308   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -0.1366   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -2.8167    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    3.4427    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -3.8266   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.3318   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    2.1810   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    3.6318   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -3.0989    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -4.6354    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -4.6709    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732   -0.6124   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    0.2702   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289    0.3964   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 19  2  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70536322

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.43
10 0.42
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.71
22 0.71
23 -0.14
24 -0.14
25 0.28
26 0.28
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.57
6 -0.57
7 -0.14
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 11 13 15 17 19 rings
6 8 12 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04344C8200000001

> <PUBCHEM_MMFF94_ENERGY>
87.6195

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17822292422214411083
1100329 8 17762620582039972161
11200772 71 17899715732471503380
12553582 1 17039792231724092561
13402501 40 18271250537606239037
138480 1 17907009578301660459
13941206 138 18260553342093889418
14251740 79 18271253797644795568
14251757 17 18130518465473618958
14251757 5 17975428119991438980
14659021 117 17619608616459538384
14931854 50 18341614776241981756
15322534 239 18411425012053427054
15927050 60 18412539930092819167
16719943 64 18336543923763374202
17627616 140 18264213509092155490
18336668 15 17682686112486694334
20642791 178 17907575826943173577
20775438 99 16041365339399168015
21796203 349 17259663277354645938
3027735 51 18340206387777820603
3298306 158 18410286995531736598
338550 245 18334287657336467498
463206 1 17690283707442560752
474144 1 18188476979164942530
5085150 59 18342451531421039742
5265222 85 18190753113989299556
5282940 2 18337952264455425722
59755656 215 18337386141217511719

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
9.08
5.84
1.31
4.97
5.69
0
-6.55
3.51
1.04
-0.92
0.21
0.1
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.585

> <PUBCHEM_SHAPE_VOLUME>
280.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$