35137
  -OEChem-04262400343D

 27 27  0     0  0  0  0  0  0999 V2000
    0.3934   -2.7314    1.0379 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.9715   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.9293   -0.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    1.4808   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.2357    0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -0.7259    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -3.4015   -1.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.1048   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    1.5724    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    0.5629    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    1.0138    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639    0.8733   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    2.7643   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -1.0501    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -3.1285   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.7384   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.2981    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.2368    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    0.7524   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.9384   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    2.8721   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810    1.7148    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590    1.2757   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357    0.2203   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    3.1152   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    3.5997    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    2.4962   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  3  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35137

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.14
10 0.72
11 0.72
14 0.72
15 0.59
2 -0.87
20 0.4
21 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 -0.56
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 donor
1 7 acceptor
4 2 4 6 10 cation
4 3 4 5 11 cation
6 4 5 6 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000894100000001

> <PUBCHEM_MMFF94_ENERGY>
29.7023

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18124031501758094880
13380535 76 18334856168528660731
13911882 115 18189352302432823291
15502722 9 18410011005486732199
17539 30 17478042126391140806
20388580 30 18057321674247133991
20524608 308 17978512267229073848
20645477 70 18337944594382131663
20671657 53 17978786805754791971
20871998 184 17833844041973766282
20871998 22 17979908320336501635
21499 59 18335693996690005149
21524375 3 18189046663020350576
22713019 5 17408220921513328838
23402539 116 18268704085724810428
23419403 2 17683852835661845666
23558518 356 17250046300086795856
23598288 3 17391646857898529904
2748010 2 18190760784589470994
3071541 12 18266463100696395857
3071541 250 18123757452167545431
3071541 37 18334295348895004677
3084891 72 18341049726387558520
352729 6 18191032411253703169
366044 4 18262514921997686761
42630746 31 18410569561757187947
474229 33 18119248608865109139
7364860 26 18340484461171905635
81228 2 17253977062307530241
81539 233 18335133198351415525

> <PUBCHEM_SHAPE_MULTIPOLES>
282.66
6.96
3.96
0.82
6.52
3.77
-0.02
-6.77
-1.15
-4.76
-0.61
-0.19
0.6
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.556

> <PUBCHEM_SHAPE_VOLUME>
168.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$