67477272
  -OEChem-04172421563D

 29 29  0     1  0  0  0  0  0999 V2000
    0.5644   -1.1996    1.5576 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.0228   -0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.8615   -1.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.3608   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.9178    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -0.4327   -0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    0.4182    0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    0.0416   -0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1795   -1.3645   -0.6574 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0234   -1.3639    0.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0097   -0.2367   -0.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413    1.0608   -1.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0986   -0.1320    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.1457    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.6230    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    0.0499   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -2.0548   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -2.3286    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -0.4046   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    0.8349   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -1.0638    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    0.1135    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    0.8477    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -1.8878   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    2.8909   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649    0.9647    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    1.6491    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.6002    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -0.0317    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67477272

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
04059F1800000001

> <PUBCHEM_MMFF94_ENERGY>
25.4614

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.798

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260267455747597481
10922049 32 16630529552590779662
11132069 177 18260263075086755474
11471102 22 18113341898824109193
11769659 78 14345794963269951184
12138202 97 15051729823962057533
12423570 1 13351332188345601588
124424 183 17168136841424291421
12491281 212 17917428782520058698
13549 16 12535632669546377592
13705890 14 12613048209294741640
13839132 238 16845580794331879477
14617773 55 17837203045237509230
14943859 89 15626215832112906258
15775835 57 16917072131381297723
16945 1 18334018289107647214
17844478 74 18114456765292264552
18186145 218 16056333768460143450
19010151 120 18260539065543177351
201361 129 17131282233478542483
20379382 53 17343509899173442935
20653085 51 14404606783862376754
20711983 171 16988562381397729833
23382010 3 10735575982508589137
25 1 12463579469260116589
2748010 2 18048018685015889220
276578 36 17632302250241904170
305870 269 17560528308771213015
3250762 1 17688584970493390788
430814 3 17275096193880512470
528862 383 17241618392982589124
568465 68 16950287316588433635

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
5.14
1.67
1.55
1.08
0.13
0.05
-1.46
2.85
-0.31
-0.72
0.28
-0.09
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.22

> <PUBCHEM_SHAPE_VOLUME>
156.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$