4624
  -OEChem-04252403333D

 23 23  0     0  0  0  0  0  0999 V2000
   -0.9424   -2.3133    0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    2.0646    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.4871   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.7187   -0.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.2636    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.0550    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.4909   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.2255    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.1576    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.9797    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -1.4033   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   -0.3007   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.5897    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.1254    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -0.3752   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    1.3551   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    2.1563    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -2.3982   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940    1.5216    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735   -0.0773    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -3.1122   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    2.8652    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.3810   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4624

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.08
11 -0.15
12 0.08
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.45
22 0.45
23 0.45
3 -0.53
4 -0.99
5 0.14
6 -0.14
7 0.27
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 6 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>
25

> <PUBCHEM_CONFORMER_ID>
0000121000000001

> <PUBCHEM_MMFF94_ENERGY>
21.52

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335979779418634903
11206711 2 18193850253407890492
11471102 20 18337950065817084205
13380535 76 18341046414898597122
13380536 305 18410291393493812545
14325111 11 18410292549256876481
14897335 6 18341326816138940456
14911166 2 18411990130780300790
14993402 34 18340210695925280966
15279308 100 18335707169159425772
15775835 57 18260830380137066943
16945 1 18340498780824959690
18186145 218 18412823564884016229
193761 8 18123472949455058490
20201158 50 18410858715760987855
20606313 2 18337669715821124749
21040471 1 18339082704216280480
21501502 16 18266454502235081774
23402539 116 18057038013305857126
23402655 69 18340478951420189053
23552423 10 18190747633795145450
23559900 14 18342187674557861620
25 1 18335700477879745429
2748010 2 18196946675899258690
3060560 45 18339635638448600599
5084963 1 18059856116936000185
528886 8 18411415090209110979

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
5.05
1.83
0.71
3.44
0.36
0.01
-1.46
-1.13
-0.67
0.08
0.19
-0.03
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.16

> <PUBCHEM_SHAPE_VOLUME>
128.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$