67036
  -OEChem-04192405573D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.6899    2.0051   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.4621    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    1.7173    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.3610    0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    1.2394   -0.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.0907   -0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.2977   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    0.6864   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.0473   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -0.2699   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -2.0034    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -1.6148   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -3.0529    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -2.3753    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    2.1329   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.7122   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67036

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.3
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.45
16 0.45
2 -0.53
3 -0.16
4 -0.16
5 -0.14
6 -0.14
7 0.3
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 7 8 9 10 11 12 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>
17

> <PUBCHEM_CONFORMER_ID>
000105DC00000002

> <PUBCHEM_MMFF94_ENERGY>
35.7347

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18119248359234656487
12423570 1 17677324055869726013
12524768 44 18410011048120108511
13380535 21 18265065784763373790
161256 15 18337111168045599652
16945 1 18338509721050801407
193761 8 16681191410482653334
21040471 1 18265336290277403614
2334 1 18265332991711280959
23552423 10 18188491392705844366
23559900 14 18197795486877899548
241688 4 17474955324478620714
2748010 2 18337113478770017183
5084963 1 18129934577222430227
53812653 166 18198062671316241296

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
3.52
2.11
0.7
1.13
0.09
0.05
-0.59
0.66
-0.81
0.04
0.07
-0.11
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.75

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$