107362800
  -OEChem-06192423243D

 25 25  0     0  0  0  0  0  0999 V2000
   -3.6296   -0.1197    0.6272 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    0.7392   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    0.6123    0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.4949   -0.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    1.7556   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    1.8793    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    0.8499   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    1.2423    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -1.1034   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -2.5530   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.1515    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -1.1771    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -1.7820    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    2.7515   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.3697   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.5831    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    2.2628    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.0506    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    2.2300    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -3.0300    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -2.7341   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -3.0433   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -1.6511    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -2.7514    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -1.3429   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107362800

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.18
11 0.62
12 -0.14
13 -0.3
18 0.37
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.15
3 -0.73
4 -0.57
5 0.18
6 0.3
7 0.05
8 -0.11
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
5 1 4 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
066639F000000001

> <PUBCHEM_MMFF94_ENERGY>
9.1829

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18341046423504297497
12006461 19 18412824711281568651
14965852 173 18342175600497612795
15375462 189 18337962276082124152
17804303 29 18343588425663120073
18522851 12 18337405905981566470
19422 9 18334304140624617816
20281407 28 18410292527412904872
20281475 54 18410292544545041372
20291156 8 18335139769741237386
20361792 2 17603860130783650517
20442098 301 18129096886801044447
20621476 91 18192964167933187514
20645477 70 17540801125108350551
20653085 51 8646227985583385821
20711983 138 18060131012054604993
21634736 98 18260835886654431306
22445834 79 18268152131272119449
22485316 2 18410009948708713848
22959321 94 18264480703128345682
23463225 33 18410294692070906990
23500284 5 18268712895214041059
23552423 10 18047473606411129141
4416823 128 18410291406568741922
568465 68 17203604878738662026

> <PUBCHEM_SHAPE_MULTIPOLES>
255.55
6.95
2.38
0.84
3.44
0.76
-0.01
3.7
-0.62
-0.44
0.18
0
-0.09
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.53

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
