6532794
  -OEChem-04182411073D

 32 33  0     0  0  0  0  0  0999 V2000
    3.5085    2.2643    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -2.2634    1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -0.7946   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198    0.7766   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -0.1692   -0.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    0.1888   -0.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    0.2411   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -0.2360   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.1058    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -1.1071    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    0.5465   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.5315   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.9956   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.9986   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    0.7760    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664   -0.7849    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -1.3502   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105    1.3458   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294   -0.4827   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320    0.4717   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.4587    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -1.4262    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -1.6678   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    1.6754   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.0336   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.0485   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265    1.4043    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125   -1.4219    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -2.2688   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    2.2630   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    2.7391    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -2.6517    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6532794

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.08
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 -0.14
16 -0.14
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.54
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 7 9 13 15 17 19 rings
6 8 10 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
78

> <PUBCHEM_CONFORMER_ID>
0063AEBA00000001

> <PUBCHEM_MMFF94_ENERGY>
55.31

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.196

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341602755630774824
11045977 3 18410574019516464458
11315181 36 18272374178761145593
11524674 6 18201717358026526047
11545043 162 18334859441262098410
12616971 3 17489581294544764644
13167372 99 17561089059812421929
13533116 47 15769499725364298206
13675066 3 18410855498782867668
14341114 176 18408889559107924409
14933364 13 18408605868160093660
15183329 4 18410293575331905243
15348495 7 18338797930520018498
15537594 2 16443060603930975083
15788980 27 18272368689307521158
17844677 252 18333456451603957884
19433438 28 18408602569445810245
19489759 90 18333169462469026485
20645477 70 17917714561217777478
21033648 29 18200578255221072473
220451 1 16298384669177729002
23035841 295 17530963575029626954
23402539 116 18409726283931496975
23559900 14 18408601482866550793
239999 70 18409168814467277158
26918003 58 18342178872946246219
300161 21 16988838397645126022
351380 3 15647050477678426384
3545911 37 18333449824753762925
4073 2 18187650244978346722
4214541 1 18333450945655896165
4325135 7 9223224152546114961
542803 24 15791731901352410342
5924683 9 18198621223846150503
59755656 215 18261674783444929070
9995097 60 18412826884492828951

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
18.55
1.61
0.9
0.01
0
0.07
0.04
0.8
-0.01
0.38
0
0
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.306

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$