15568
  -OEChem-10091913433D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.4401   -1.6124    1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.6465   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -1.4952   -0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -1.4890    0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -0.7007   -0.4441 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.6912    0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306    1.6431   -0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    1.6600    0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.6648   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    0.0316    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    0.0290   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -0.8348    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -0.8477   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -0.3847    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -0.3943   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    1.2247   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    1.2388    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8642    0.4587    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    0.4595   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    1.9963   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    2.0194    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.0322   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -0.0071    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -2.0512   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -2.0301    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.1093   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.0799    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9853   -1.3240    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075   -1.3464   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    1.6023   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    1.6222    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8804    0.1940    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    0.1900   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    2.9535   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    2.9896    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15568

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.09
11 0.09
12 0.54
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.16
2 -0.57
20 0.16
21 0.16
24 0.36
25 0.36
26 0.37
27 0.37
28 0.15
29 0.15
3 -0.64
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.64
5 -0.42
6 -0.42
7 -0.62
8 -0.62
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
6 7 10 14 16 18 20 rings
6 8 11 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00003CD000000001

> <PUBCHEM_MMFF94_ENERGY>
52.5605

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186522111814655883
11991303 11 17131544037631652159
12778500 126 17968366876424815306
13167372 99 18410009914760334776
13402501 40 18410571786128825724
13403585 85 18259706705619187587
13668630 136 9799694804886513384
14251764 18 16153715348568701727
14556957 393 16486986102161818513
14598715 104 18260534607489119261
14729087 3 18335136488275375485
14933364 13 18410576188469680487
15183329 4 16917068858257502392
15419008 145 18115012001954551112
15716309 27 11746938693944768635
16079462 125 18410570686616567811
18335252 114 17846497024518481788
19377110 9 15647048248595797921
20157964 124 18131918139755402726
20281389 69 18334012778659305656
21033648 29 18338788035669885480
21150785 3 17489864951786555927
22288116 15 17203035392251010711
23035841 295 10735878370145138335
2916195 48 18409165528047155955
312425 54 17312818286473113042
4073 2 18040722506301279170
465052 167 11458418034381728362
5385378 56 17168136811512852850
5718773 13 8862355632667078001
59682541 35 18187096044822444737

> <PUBCHEM_SHAPE_MULTIPOLES>
390.55
22.7
1.93
0.89
0.02
0.53
0
11.4
-0.08
-0.06
0.01
0.05
-0.08
2.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.655

> <PUBCHEM_SHAPE_VOLUME>
214.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$