4021
  -OEChem-04192411533D

 23 24  0     0  0  0  0  0  0999 V2000
    0.7891   -2.3365   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.0063    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    1.0648    0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -0.8635   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.6070    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -1.2221   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.1055    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    1.4448    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.9648    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    1.2899   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876   -0.8523    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.4023   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.3312    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -1.0741   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -1.3686    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    1.0838    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    2.4899    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    1.3707   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -1.8881    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    2.1364   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -1.6821    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    2.3234   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    0.4196    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4021

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.51
4 0.12
5 0.33
6 0.57
7 0.12
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
5 2 3 4 5 6 rings
6 7 9 10 11 12 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>
3

> <PUBCHEM_CONFORMER_ID>
00000FB500000002

> <PUBCHEM_MMFF94_ENERGY>
41.0465

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336825295096555597
107287 299 18130792256453182278
11132069 177 18261109698924299709
11471102 20 18341609287431967277
11543360 7 14836120022125117080
12932764 1 17604149199241220465
13214271 11 18335418019276441749
13380535 76 18408319990704689611
14144814 61 18408604729961916929
14325111 11 18410292514559534480
14648413 74 18194683661572457825
15219456 202 18409731733611927497
15775835 57 18130507521543436030
16945 1 18195530289952733387
17844478 74 18261123958579479121
17990270 104 18196372507175132486
18175812 5 18335140881900260534
18186145 218 18059867176909375360
19973954 147 18266743484862150533
200 152 18060127744196168909
20201158 50 18338798914326193075
20279233 1 18334858303375319961
20528008 55 18408318882940548933
20645477 70 18201153239862456095
20871998 184 18338524165526997151
21501502 16 18338232661553347267
23402539 116 18115015433284870823
23402655 69 18270952458855862789
23463225 33 18333729104917854224
23559900 14 18265890268561316138
2748010 2 18409735036373284510
5104073 3 18408887308792683241
53812653 166 18343016731188036800
6333449 129 18408038520397219717
69090 78 18411132520559156143
7364860 26 18268991986283591622
8809292 202 18260838063633365859

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
6.14
1.81
0.68
0.67
0.41
-0.01
-1.95
-0.45
0.44
0.17
-0.08
0.01
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.445

> <PUBCHEM_SHAPE_VOLUME>
140.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$