1050
  -OEChem-04192418503D

 21 21  0     0  0  0  0  0  0999 V2000
    1.7192    1.7115   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.9346   -0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    2.8601    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -1.8555    0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.6784    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    0.5297    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.5466   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.6622   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.7598    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.8325    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.7010   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.7760   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.6202    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.1151    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -2.8068    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -0.1193    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -1.7292   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.3185   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.7243   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.5603   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -1.6004   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.16
11 0.14
12 0.42
15 0.15
19 0.06
2 -0.68
20 0.45
21 0.4
3 -0.57
4 -0.62
5 -0.14
6 0.09
7 0.08
8 0.17
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 4 5 6 7 8 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>
4

> <PUBCHEM_CONFORMER_ID>
0000041A00000002

> <PUBCHEM_MMFF94_ENERGY>
34.8907

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335708195598431574
12423570 1 10279450370069436016
16945 1 18409174302739331170
17775402 16 18336263565003296405
193761 8 17905609899904718554
21040471 1 17904486555592821458
21501502 16 18048598123248980946
2334 1 17977108186343129226
23552423 10 18334018271874984943
23559900 14 17622734112113204406
241688 4 18411704283162931513
2748010 2 18049733106921886322
5084963 1 18202285788252026562
63268167 104 18267587003728113523

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.61
2.44
0.68
0.5
1.4
-0.03
-1.2
-0.55
-0.47
0.19
-0.19
-0.07
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.401

> <PUBCHEM_SHAPE_VOLUME>
125.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$