2294
  -OEChem-04262411043D

 25 25  0     0  0  0  0  0  0999 V2000
    0.1847   -2.4624   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.8627    1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.3899    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -1.0012   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.1595    0.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -0.1166   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -0.5668    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    0.4046   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.3147   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    1.0462    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.1857    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    1.5821   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    0.2023    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    0.2666    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.2969   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    0.7133   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.3916   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.5004    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -2.1104    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -1.4441    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.4550   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.3399   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    1.9077   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -1.7550   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    1.9984    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2294

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
13 0.69
2 -0.57
24 0.37
25 0.37
3 -0.57
4 -0.49
5 -0.49
6 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000008F600000001

> <PUBCHEM_MMFF94_ENERGY>
33.9658

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17606698077811339724
12326174 3 17460907027713982582
12423570 1 7849402129161528452
12716758 59 18054530241925724540
13024252 1 14060945336608516770
137420 1 11477455188651998196
14713566 1 18195553534737810860
14993402 34 18188500068734941814
16945 1 18126824041584201291
20511035 2 18334848467784466603
20653085 51 17464007852462934380
21040471 1 18268711795359236015
22344851 12 12154389154387654162
23419403 2 17468145095448114736
23559900 14 18057905713276319908
241688 4 17254852866279425403
2748010 2 18056475286637851029
430814 3 17678185003523058924
4369600 1 18059310802165924789
5084963 1 18041548217863222919
528862 383 18040716978261033106

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
3.05
1.97
1.47
2.34
0.34
0.12
-0.4
0.15
-0.91
-0.18
-0.8
-0.16
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.384

> <PUBCHEM_SHAPE_VOLUME>
136.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$