1738118
  -OEChem-06042102433D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.1772   -1.9466   -1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.7915   -1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.6528   -0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.8585    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -2.5615    1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    1.6002    1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    0.3464   -0.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.1425   -0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2528   -0.0879   -0.9977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9535   -0.5756    0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9450    0.7991    0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6923   -0.0265    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -1.6759    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    1.3597    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    2.1916   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -1.8416    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.5457   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -0.0534    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.4488    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -0.6398    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -0.6656    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.2052   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.6741    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -2.3147   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.1282   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.1965    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    0.3071    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    2.8968   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    2.7489   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    1.5476   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1738118

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.36
11 0.28
12 0.28
13 0.45
14 0.57
15 0.06
2 -0.68
22 0.37
23 0.06
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.73
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
001A858600000001

> <PUBCHEM_MMFF94_ENERGY>
30.1254

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.86

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17677341630859940182
13294875 104 17828765036719011519
13380536 127 18116156760444968510
13571099 52 18059560374199361820
13764800 53 18271538571066641041
15276787 5 15647893704555782789
15852999 172 18339073792201319757
16945 1 18187086117860546445
18186145 218 18198910197566299189
20511035 2 18340775849096971526
21524375 3 18339629041420992541
21930827 45 18263103066345141903
21947302 44 18270405962362723181
230 275 18269836419534515940
23493267 7 18336558178596130296
23526113 38 17908171813568946463
23598294 1 17824004370398080731
25 1 17982470208140657037
25610 171 18339367486249217931
2748010 2 18201453479318946862
305870 269 17899125023574104793
3071541 236 18187359948233417499
81228 2 18191044463369818259
88987 49 18187653513184318398

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
5.18
2.41
1.63
0.81
0.69
-0.08
-3.47
-1.22
-1.92
-0.2
0.89
0.26
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.671

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
