69632154
  -OEChem-05082413433D

 51 53  0     0  0  0  0  0  0999 V2000
    5.2055   -3.0194   -0.1948 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -2.4647    1.8668 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -2.8930    0.5133 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    3.7181   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    2.2208    0.8885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -3.5761   -0.6290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    2.1905   -0.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    1.2024    1.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    0.0269    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    1.2661   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -2.3714   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    2.3758    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    1.4040    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -1.1645   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    0.0112    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    2.6642   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.4518    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -2.3872    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -1.1959    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.0633    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    2.9107   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.8392    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    1.8423   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -3.6320   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    3.6400   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046   -0.4010   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    0.9397   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    3.3565   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -2.2728    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -5.0673   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.2172    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    3.4090    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.1300   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    0.6528    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907   -3.3211    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -1.2230    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    1.6095    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.2804    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -4.4286   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    2.8835   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -3.0458   -2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -3.2347   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    4.6004   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -1.0876   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    1.2809   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360    4.0842   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606    1.1631    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    2.0944    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -5.1161   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -5.5038   -2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -5.6890   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  2  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  2  0  0  0  0
 13 23  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 23 40  1  0  0  0  0
 24 30  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69632154

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.34
10 0.31
11 0.1
12 0.44
13 -0.14
14 -0.15
15 0.1
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.54
22 -0.14
23 -0.15
24 0.37
25 -0.15
26 -0.15
27 -0.15
28 0.16
29 1.16
3 -0.34
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.15
39 0.4
4 -0.57
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.4
48 0.4
5 -0.73
6 -0.87
7 -0.62
8 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
1 8 cation
1 8 donor
6 13 20 22 23 26 27 rings
6 7 10 16 17 25 28 rings
6 9 11 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0426809A00000001

> <PUBCHEM_MMFF94_ENERGY>
95.0208

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18054515978017945084
10462674 125 15762695109602867102
10462674 296 17909544300733834782
10928967 22 18411422851315429838
11135609 99 18192425274513934258
11552529 35 17986671669867211993
11828042 226 13872617287639200134
11991303 11 17532363181098830789
12107183 9 18339942450012975233
13165053 137 16752676167537004387
14279260 333 17752200596681671154
14950920 106 17775012322824693953
15064986 96 18196960815670076371
15250474 111 18053381282075764335
15537594 2 18335149708184667304
1813 80 17532088470189085277
20775530 9 18270397329504857817
21344244 181 18122872475074447837
23379529 103 18267307517732639542
235170 7 14634857674050563857
23559900 14 18191014617774427552
3246872 21 18051408762711377406
325973 47 17547288904604592006
3737641 26 18408610274902002088
437795 163 18260551092338096042
44062 13 18189895318656968264
44880168 125 17775291521595494326
463206 1 18194125333183370602
50080093 196 17833536170086434698
56633871 153 18267871777698909819
7970288 3 18118129306054491483

> <PUBCHEM_SHAPE_MULTIPOLES>
569.77
13.03
6.27
1.5
7.6
3.58
-0.01
7.16
-2.84
-2.28
2.97
-0.48
0.7
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1232.605

> <PUBCHEM_SHAPE_VOLUME>
313.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$