68377768
  -OEChem-04262414453D

 27 28  0     1  0  0  0  0  0999 V2000
   -1.6204   -0.0916   -0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -1.5335   -1.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    2.0891   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.3455    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.4520   -0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -1.3603    0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -1.2301    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.8421    0.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2699    1.0314    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    0.7692    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -0.3595    0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0084   -0.4613   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    1.0246   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -0.8386    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -0.6789    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    1.7841   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    2.0323    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    0.3168    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    0.4986    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    1.6627    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.3187    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    0.4522   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -0.6481    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -1.3542    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -1.5790   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -2.1061    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317   -0.7760   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  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
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68377768

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
13
8
4
5
12
7
11
6
2
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
11 0.28
12 0.28
13 0.84
14 0.45
15 0.71
2 -0.68
24 0.06
25 0.4
26 0.4
27 0.4
3 -0.57
4 -0.42
5 -0.66
6 -0.66
7 -0.85
8 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 donor
1 7 donor
5 1 8 9 10 11 rings
6 4 5 6 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04135CA800000001

> <PUBCHEM_MMFF94_ENERGY>
37.4841

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.646

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16343989117553477273
11578080 2 18198878405971143209
11769659 78 18343580733091758867
11806522 49 18341607144443577802
12138202 97 15574716919375938891
124424 183 16443344260967304144
13581323 91 17275103920674273662
13760787 5 17822587023054049030
14115302 16 18342453785666674175
14251717 144 18187365445612156206
14993402 34 18333736801589133798
15219456 202 16805899483862267025
15653759 3 15913330169444405619
15757776 16 18186796950940585802
16945 1 18040444299424895592
18186145 218 16588018031146846301
18915474 69 18270958067708695879
19422 9 18201444674525278355
200 152 18407758127493830883
20201158 50 17313108522871591410
20279233 1 16805045137589154656
20645464 45 15123509173102334265
20645477 70 17894352180868356914
20671657 53 18260827081385769415
21639500 275 17969513773398580532
22112679 90 18130242496524071529
22646028 28 18343301461538980471
232386 152 17775279508492189191
23402539 116 18261673662906656394
23402655 69 18041554750519068989
23557571 272 16199885980681334489
23559900 14 16629701534852677372
23598291 2 18339656576118860236
25 1 16443619095929836881
2748010 2 17535212225556536536
449060 23 18268721519418661710
5902787 121 17274255184003125907
6049 1 16081668771470235869
77492 1 18342751714325550641

> <PUBCHEM_SHAPE_MULTIPOLES>
271.16
6.99
1.52
1.21
0.23
0.13
-0.05
-3.21
0.97
-0.13
0.26
0.58
0.22
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.651

> <PUBCHEM_SHAPE_VOLUME>
152.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$