17786614
  -OEChem-05052417483D

 43 45  0     1  0  0  0  0  0999 V2000
   -1.7414    1.1534   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.0661    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    4.3029    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    1.8871    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    0.2622    1.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -0.2133   -1.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.0753   -0.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4554   -1.4817   -0.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6967   -3.5253   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9315   -2.1695    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -2.8526   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -3.9248   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -4.5997    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    0.1706    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -0.4796   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    3.3759   -0.4198 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0233    1.5496    0.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9974    2.4039    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    1.0435   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    3.3429   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    0.7637    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.8871   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -1.5295    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -3.4360   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -1.8725    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -2.2692    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -2.8016   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -3.1506   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -4.0908    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.8722   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -5.5617   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -4.3286    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -4.7368    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    3.7405   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    2.2002    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    2.2441    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    2.7955    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    1.8789   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    0.5873   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370    3.7017   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    2.5474   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    0.8890    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -0.2214    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17786614

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
14 0.66
15 0.66
16 -0.05
17 -0.05
18 0.38
19 0.38
2 -0.43
20 -0.05
21 -0.05
3 -0.3
34 0.1
35 0.1
4 -0.3
40 0.1
41 0.1
42 0.1
43 0.1
5 -0.57
6 -0.57
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
010F66F600000001

> <PUBCHEM_MMFF94_ENERGY>
33.2399

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17831574653783590244
11833330 49 18121496027326680299
12107183 9 18191009129137760400
12788726 201 18268124604679325191
13004483 165 17977939417228387586
138480 1 17113817393193561476
13955234 65 17689722952866488873
15042514 8 18266464402076956226
17876694 64 17824829077106859852
17980427 26 17907564840195181028
20600515 1 17694520520786687215
21304303 282 18195781081762196823
21650355 55 18050568748622883398
2255824 54 17693088566200353221
2297311 6 17838918258429962270
23402539 116 17770503341466430318
23558518 356 18261115188240930010
3091708 16 9269809356434795088
3187 122 17837192046058665344
4409770 3 18337381751312275623
474 4 18051965922811493737
4938544 92 18339628037153435432
495365 180 17975421213225266309
57124632 79 17978220569824549520
7399639 24 18192170217479888161
77188 2 17617375525106487407
81228 2 17765753421021830706
84936 182 17983010046717296656
90316 7 18051138291277004370
9981440 41 18337387119879439201

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
7.54
6.51
1.11
13.62
0.78
-0.03
5.99
1.1
-11.08
-0.46
0.12
0.09
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.117

> <PUBCHEM_SHAPE_VOLUME>
230.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$