64927381
  -OEChem-05092411433D

 34 36  0     0  0  0  0  0  0999 V2000
   -3.1265    1.3670   -0.6727 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    3.5970   -0.3069 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -3.0078    0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -2.3308    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.4705    1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    1.5653    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -0.3387   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -0.6301    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    2.9276    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.3685   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    2.3363   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.6836   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    0.6587   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.0620    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    1.6426   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    2.0460    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -1.3461   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.9785    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.6721   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -2.9865    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -2.0673    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    3.6217    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    2.9293    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -0.4316    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868   -0.7252   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    0.1234   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.8447    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    1.8540   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.5783    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108   -1.1081   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -2.2352    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -3.4672   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -4.0236    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -3.9029    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64927381

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.14
11 0.1
12 0.2
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.33
20 -0.15
21 0.66
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.57
5 -0.57
6 0.2
7 0.04
8 0.23
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 21 anion
5 1 5 6 7 8 rings
6 10 11 13 14 15 16 rings
6 7 8 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03DEB69500000001

> <PUBCHEM_MMFF94_ENERGY>
41.3868

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16665166157615534161
12156800 1 15757600694194910109
12363563 72 18198067073858173141
12553582 1 18265349454278299928
12633257 1 17916311524108794192
13122387 1 17905891374881676095
14251705 54 18193840563882321819
14251757 5 17836108688156583862
14659021 117 18263916662385197474
14848160 33 17981888858795239983
14863182 85 17905326586998828136
14866123 147 18124877850706422841
15635459 17 17688590885116992457
17859628 97 17689722952185811913
19930381 70 17833547169497543091
20291156 8 18412266163658861797
20621476 51 18123175815123175274
20775530 9 18408604777127903434
21864079 5 9079123240952223672
23184049 29 18341619217312056996
23559900 14 18266167525468769785
23728640 28 18051421673235168305
238 59 17683813476707852810
2637199 183 9078574653527962248
463206 1 18124028202764535415
5265222 85 17617400389411019564
59682541 52 17765965649322452127
6433294 58 17546446038816218647
9709674 26 18264763440682840779
9795274 37 18189899892649497674

> <PUBCHEM_SHAPE_MULTIPOLES>
423.15
7.62
4.48
1.2
1.48
0.14
0.14
6.88
1.13
0.28
-0.34
-0.11
-0.31
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.964

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$