70698662
  -OEChem-05122413353D

 48 49  0     0  0  0  0  0  0999 V2000
   -2.3694   -1.1108    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -2.2240   -1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.5259    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    1.3671    1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    0.4984   -1.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -1.6016    0.4829 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.0480   -3.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -1.1351    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -1.3565    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -0.0923   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390   -2.5915    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -0.4440    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -0.3837   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -2.1232   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -1.9327    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.5958    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    1.3066   -0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -1.6966   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -1.2446    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    0.0197    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    0.3719   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    1.6330   -2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.7050    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    2.9934    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    3.8719    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -2.6621   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338   -3.1992    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -3.0752   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416   -0.4215    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -0.9533    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    0.5863    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -0.1501   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.9346   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.5622   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -2.1402   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -3.1732    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -1.1807    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -2.9157    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    1.5825   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -1.6927    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.2203   -2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    0.5556    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    2.2572   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    2.1344    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    3.5670    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    4.7238    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    3.3136    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    4.2466    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  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 16  2  0  0  0  0
 11 26  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
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 42  1  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698662

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.02
14 0.44
15 -0.15
16 -0.15
17 -0.24
18 0.78
19 -0.15
2 -0.57
20 -0.15
21 0.04
22 0.08
23 0.81
24 0.28
3 -0.43
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 0.33
6 -0.73
7 -0.57
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 6 donor
3 5 7 21 cation
4 8 11 12 13 hydrophobe
5 5 7 17 21 22 rings
6 9 10 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0436C6A600000001

> <PUBCHEM_MMFF94_ENERGY>
72.1695

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18340213998496577699
11370993 70 17762330314975556505
11578080 2 18115567336261245092
12035759 4 17750820859732325342
12166972 35 18187919647007573511
12422481 6 18118690902929567601
12553582 1 18270699644100615241
12633257 1 17774999119820522930
12788726 201 18269851928761960520
13009979 54 18261403251312039147
13132413 78 18266454489445073644
13140716 1 18195527210340142619
14081887 123 18202279161012072049
15238133 3 18336846238037163851
17357779 13 17970600005066683446
17876694 64 18333455347786754660
20600515 1 17845102928882348128
23419403 2 17975375218784386092
3052486 1 18269011824695411809
3286 77 18121214540077465263
350125 39 18187914102795326312
392239 28 18269817865829582016
4340502 62 17910669861354325329
469060 322 17313945200092353322
5282274 181 17833556695417968442
5895379 119 17201669781128393969
7064713 232 18050856511473998321
8509985 295 18411421752215206755

> <PUBCHEM_SHAPE_MULTIPOLES>
476.07
7.72
3.52
2.15
1.52
2.16
1.5
-3.71
-3.59
3.41
-1.3
-0.8
1.12
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.577

> <PUBCHEM_SHAPE_VOLUME>
269.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$