774916
  -OEChem-05042413383D

 21 20  0     1  0  0  0  0  0999 V2000
    1.8787   -1.5729    0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    0.3368    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.8771   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.1538   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    1.2825   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.5898    0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -0.5691   -0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4313   -0.8524    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -1.7928    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.3174   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    1.4183   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    2.5657    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -0.3622   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -1.0846    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.7204   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    0.7656    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    3.1324    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    3.2261    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    2.1880    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -2.3760    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    1.0929    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
774916

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
11 0.57
12 0.06
16 0.37
2 -0.65
20 0.5
21 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.73
7 0.36
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000BD30400000001

> <PUBCHEM_MMFF94_ENERGY>
16.2301

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410856585557345038
12716758 59 17909272721456335832
14648413 74 18262795147428908529
15490181 7 18194681703225730322
15775835 57 18265901430585290824
16945 1 18269264682146403351
20711985 344 17256257462730373964
21028194 46 18262234546564115873
21040471 1 18121780792454165308
21501502 16 18408887356317183339
21524375 3 18265049326332404170
21930827 45 17836655484426378132
23402539 116 17262702782448835854
2748010 2 18265337385441258103
305870 269 18338222877539018152
7364860 26 18341333309928908471
81228 2 17256810516736357994

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
3.68
2.77
0.93
1.87
1.57
-0.07
-2.64
0.37
-1.36
0.09
-0.17
-0.2
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.251

> <PUBCHEM_SHAPE_VOLUME>
127.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$