2725835
  -OEChem-09192610393D

 45 46  0     0  0  0  0  0  0999 V2000
    5.0709   -2.5717   -1.2041 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.3579    1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209    1.6905   -1.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -2.6532    1.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.9978   -0.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -0.7605   -0.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -2.8743    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -2.7541   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -1.4503    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -0.6140    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -1.3953    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    0.3890   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.6418   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   -2.0618   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.7197    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -1.1732   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    2.4539   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    1.9939    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    1.4940    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263   -0.3991   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091    0.9346   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    3.6180   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    3.1580    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    3.9700    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -2.1613    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -3.8781    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -3.5155   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.7883   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -2.4819    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -1.1033    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -3.4596    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.1800    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939    0.5111   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -3.9568   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.5826   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    1.1674    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -2.2105   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    2.1891   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    1.3683    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    2.5325    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684   -0.8465   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    4.2499   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    3.4317    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    4.8761    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484    1.1445   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2725835

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.38
10 -0.14
11 0.57
12 0.44
13 -0.14
14 0.5
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
3 -0.53
31 0.37
34 0.37
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
5 -0.73
6 -0.73
7 0.3
8 0.3
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 10 15 16 19 20 21 rings
6 13 17 18 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12

> <PUBCHEM_CONFORMER_ID>
002997CB00000003

> <PUBCHEM_MMFF94_ENERGY>
47.2734

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 16906345574956003352
12100795 323 17974572699481091292
12769317 202 18261114015313912042
13402501 40 18260550000324204540
14251764 38 18262798608977194991
14289585 56 17842008693146856846
14347329 18 17240773847730089062
14428016 6 18409720760561408245
14468879 13 18045504380726982707
14848178 96 18333452049367565245
15003188 100 18409165528231934959
20567600 299 18343306946301816904
20621476 13 18410014368345976076
21304303 172 17035836738797442754
21475661 188 18187643634733319630
21860390 5 18271817787122844878
21968339 14 18264757788369346526
23559900 14 18410858763121763792
238 59 18200601405257951226
238918 7 18190152698793548780
328310 1195 18410006654510892159
3298306 158 18339077223948832601
44317340 157 18413105066142207647
508706 21 17894347787496322677
54672768 99 18264214784491779040
550186 83 15791450409269782068
574716 61 18130780166510673479

> <PUBCHEM_SHAPE_MULTIPOLES>
471.08
11.65
5.14
1.73
10.04
1.97
-0.09
1.41
5.54
-6.89
-0.12
1.06
0.12
2.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.635

> <PUBCHEM_SHAPE_VOLUME>
272

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$