68794888
  -OEChem-04162410383D

 27 28  0     1  0  0  0  0  0999 V2000
   -1.1054   -0.4930    1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    2.4173   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.8347    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -2.8764    0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.9978    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.0325    0.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    0.2063    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.8424   -0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.8230   -0.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9826    1.0580   -0.7707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3805   -0.4890    0.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2836    0.5572    0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4440   -1.7176   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.8160    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.2852   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -1.0394   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    0.4662   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.8124   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.5551    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    1.3493    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.7518   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -1.7392   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    2.5019   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    1.6223    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.8777   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -3.6455   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -1.5097   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68794888

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.28
12 0.58
13 0.28
14 0.84
15 0.45
16 0.6
2 -0.68
23 0.4
24 0.4
25 0.06
26 0.4
27 0.06
3 -0.68
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
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 7 donor
5 1 9 10 11 12 rings
6 6 7 8 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0419BA0800000001

> <PUBCHEM_MMFF94_ENERGY>
45.7802

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412258428570825080
12138202 97 18115293476128713479
12500047 106 18338513045418590661
12524768 44 18334572417335567869
12932764 1 17967809401679093360
13024252 1 15864363406606844009
13380535 21 18412271609666856588
15219456 202 18411980256418475944
15375462 6 18267864067688943716
15775835 57 18190185593921142738
16945 1 18264476300311944273
17844478 74 18042421139748591033
19868273 325 18261110798372448749
20201158 50 18340485552267672126
21501502 16 18410011039735648728
22721475 48 18412830174580098422
22802520 49 18409729547405015177
2334 1 18337670944044595266
23388829 49 17906451378719095381
2748010 2 18338230573951341126
2871803 45 18338508767716047175
45790113 53 17903638484261841923
6333449 129 18335980883246127565
69090 78 18339075982940608765
74978 22 18342458101728868696
81228 2 18260265291527237649
8809292 202 18338239258665675666
93112 12 18413106139013444108
9709674 26 18343584036038174055

> <PUBCHEM_SHAPE_MULTIPOLES>
284.98
5.23
2.5
0.85
2.13
0.45
0.04
0.96
0.07
-1.12
0.21
-0.18
-0.16
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.849

> <PUBCHEM_SHAPE_VOLUME>
159.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$