14181
  -OEChem-03241917103D

 38 39  0     1  0  0  0  0  0999 V2000
    3.5255    1.6508    0.1058 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -1.2597    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -4.1016    0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -3.4264   -1.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.3211    0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    2.2586   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    1.0485   -0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    2.6066    1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    3.7105   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.8066    0.3841 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6894    3.1392   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -2.8643   -0.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2776   -2.3875   -0.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6566   -1.7812    0.4264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6854   -1.8193    0.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3297   -0.6326   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    0.4749    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -1.1923    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    1.4420   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -0.2684    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    1.0619    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    2.8259   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -3.0208   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.6114   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -2.1822    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -2.5852    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.1461   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -1.0048   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -4.3545    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -4.1323   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.6677    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -2.2419    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062   -0.5781    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    1.7848   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    3.1206   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    1.6622   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    2.4837   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    4.1000   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
14181

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.51
10 -0.21
11 -0.8
12 0.28
13 0.28
14 0.28
15 0.77
16 0.28
17 0.21
18 0.21
19 0.09
2 -0.56
20 -0.15
21 -0.15
22 0.54
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
36 0.5
37 0.37
38 0.37
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 8 anion
5 2 12 13 14 15 rings
6 10 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000376500000001

> <PUBCHEM_MMFF94_ENERGY>
29.073

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.024

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410007766960065229
10608611 8 18050004390167888083
10616163 171 18407763625005010081
10670039 82 18261405472385313588
10871710 139 18050850223430444966
1100329 8 17618222149598510187
11221954 11 18263087612968259177
11578080 2 16516798135798570543
116883 192 16324283313288430326
12173636 292 18268144434638270014
12403260 363 18265319621673260843
12553582 1 17400653013233780868
13140716 1 18120096087448481889
138480 1 17690279309554071236
14026960 21 18410015412060127795
14223421 5 18263932033840852385
14251757 17 17985852366570027622
14251757 5 18048621479745354404
14466204 15 18265327305960506514
14648413 74 18050569534622945827
14787075 74 17534630605470496307
14790565 3 18267315390302977785
17492 54 18265600152073391975
17980427 23 17689397565547733131
19591789 44 18049729808581811659
19930381 70 18410291398105713241
20567600 299 17909817748300546168
20621476 13 17688018713458083684
21524375 3 18411422808471356130
21618674 68 18339079285818029599
21860390 5 17478601313657740749
22113638 7 18119809368021680493
23227448 37 18055070127683252388
23557571 272 17697324271854315488
23558518 356 18115596937454767633
23559900 14 17979907221009165291
238 59 17904448871529012317
350125 39 18338805493994408194
3524813 1 18343021137782466504
44154327 71 18336831990865764677
5939293 188 17760922940160029154
6287921 2 18268159664502461805
7097593 13 17246943044396989795
7364860 26 18123753054115662118
81228 2 17693648629804266322
9709674 26 18122343467914762591
9981440 41 18334574646386769506

> <PUBCHEM_SHAPE_MULTIPOLES>
399.68
6.97
4.98
0.92
2.29
0.45
0.01
-5.62
-0.33
0.62
0.9
0.35
0.12
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.499

> <PUBCHEM_SHAPE_VOLUME>
232

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$