6604357
  -OEChem-05052414563D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.5180   -0.7229   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    1.6966    2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    2.4265    0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -2.1526    0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -0.9928   -1.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.7504    1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    1.4669   -1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -0.0083    0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -0.1628   -0.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.0908   -1.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.7398    1.2448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2322   -0.4489    0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6912    1.4098   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3715    0.3904   -0.9270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9610   -1.4062   -0.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7532   -0.0686   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -0.7129    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.7944   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.4124    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -0.9773    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    1.9115   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    0.8781   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -2.1424   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    0.7776   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -0.5442    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    0.7864   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.2362    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    2.0632    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -1.6759    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -1.2584   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -1.7009    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -0.0937    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -1.0627   -1.1323 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 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604357

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
23
31
27
14
29
33
18
15
30
5
28
20
32
9
22
4
19
21
10
2
17
11
8
25
26
16
24
7
3
12
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0064C64500000001

> <PUBCHEM_MMFF94_ENERGY>
42.8879

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.949

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17821998827093100839
12173636 292 18409446981490800175
13024252 1 13840272481030107619
15775835 57 18264210205771571064
16752209 62 18201711830186759535
16945 1 18410283731683658883
18186145 218 18189893110943168118
19862831 5 18413672400803414486
200 152 18411134736245400594
20449540 30 18042416896262522972
20645476 183 18337952268713417715
20871999 31 18059570265572438929
22926399 37 18186522141415398172
23402539 116 18272642411857732588
23557571 272 17131830980491931456
23559900 14 17488449781806665186
23598291 2 18045493115318084234
2748010 2 17838313522396924083
474 4 17531250608121449180
495365 180 14635411763417868649
84936 31 15265347431305245240

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
7.55
1.95
1.39
5.74
0.3
0.13
-0.02
-3.48
-0.6
0.33
-0.09
0.35
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.638

> <PUBCHEM_SHAPE_VOLUME>
182.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$