70633727
  -OEChem-04252413173D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.1816    0.2057    2.0419 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.5004   -2.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196    2.1058   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -0.1708   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -2.0766   -0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.4249   -0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -1.3677    0.8423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -1.1286    0.7992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1041   -1.6930    0.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0894    0.9345   -0.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4357   -0.8251   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594    1.5559    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    0.8623   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -1.5908    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.1678    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -0.1047    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.4675   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.2431    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    0.5174   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    2.2280    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    1.8653   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -1.8607    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -2.7656   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    1.4643   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    1.9660    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    2.3499    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -0.9595    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.0653    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.8227    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    2.0798   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -1.5142   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    1.5377    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914    0.2349   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    3.2775    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    2.6322   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70633727

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.45
10 0.36
11 0.58
12 0.23
13 0.66
14 0.57
15 0.2
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
27 0.37
3 -0.65
30 0.5
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 -0.59
7 -0.65
8 0.44
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 3 4 13 anion
4 6 8 9 11 rings
6 16 17 18 19 20 21 rings
7 1 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0435C8FF00000001

> <PUBCHEM_MMFF94_ENERGY>
50.8452

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341613750124638152
10670039 82 18059864917857207480
12363563 72 11599737194242002170
12596602 18 13623536757416025044
12633257 1 15502654957525328836
13533116 47 17023456435425650259
1420 369 9655580720870466712
14251764 30 13829837068027134749
14251764 38 18120931698969293317
14341114 328 14779270838884348540
14528608 73 18412257350565416045
14787075 74 18411692219370235443
15163728 17 17631464358437174709
15183329 4 18270975570517734454
15342168 16 18260545627942066958
15475509 35 7852699410368587293
16752209 62 16702023036944458898
17834072 32 18408042926822805328
17857418 61 8574423223575097705
17959699 21 18339074900456025465
18186145 218 17274545442309568850
19862831 5 16774076280465521018
20374829 77 11455891356070365463
20403669 9 10303819795405819136
20626108 58 11671789239266715990
21503847 285 18333732412517367304
21857420 4 14971730599329192676
21864079 5 18339073908513758952
221357 26 18131354107185412048
22646028 28 10159701300378828984
23227448 37 18410854412414662983
23557571 272 18337400459895035067
23559900 14 18128246784082987387
2637199 183 18410015446899699530
27216 239 17967818283613530403
2838139 119 18409442570554450156
3472631 163 18267863870690634765
4028521 119 18343302582593867296
474 4 18409445864936667626
5104073 3 17675919919876733178
633830 44 18333726949261340950
76465 3 10375871879042579518

> <PUBCHEM_SHAPE_MULTIPOLES>
402.58
11.67
2.19
1.37
2.93
0.37
0.14
7.02
-1.98
0.6
0.01
-0.5
-0.14
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.437

> <PUBCHEM_SHAPE_VOLUME>
226.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$