3282
  -OEChem-04252410393D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.4292    0.5540   -0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -1.9738   -0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -2.9302    0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.6360   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -0.5125   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    1.8896   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -0.4071    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.2319    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    1.9949    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.8466    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -1.8309   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    0.5015    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    2.7928   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.2496    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    1.2682    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    2.2564    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    2.9708    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    0.9299    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    1.0095    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.4396   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -0.5263    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -2.9091    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -3.8603    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3282

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
2
15
11
3
4
16
14
9
13
8
12
1
10
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.54
13 0.15
14 0.15
17 0.15
18 0.15
2 -0.57
22 0.37
23 0.37
3 -0.8
4 0.08
5 0.09
6 -0.15
7 -0.15
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000CD200000006

> <PUBCHEM_MMFF94_ENERGY>
40.9394

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410293588280272581
10219947 1 18335985289751061697
11471102 22 18263941955188984881
14251717 144 18411131403830651517
161256 15 18051979112766309916
16945 1 18338226072952332388
17990270 104 18119529830222348033
193761 8 17977948221869328204
20645477 70 18265328414151375621
20871998 22 17693942886397908263
21040471 1 18338796831325278212
21501502 16 18121777494114681684
2334 1 18193835066281867988
241688 4 17401488147959377488
2748010 2 18337391651069396758
528862 383 18336541608337885339
81228 2 17761766673420974466

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
3.88
2.7
0.67
3
1.73
0.01
-1.72
0.71
-0.71
-0.02
0.05
-0.05
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.26

> <PUBCHEM_SHAPE_VOLUME>
131.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$