3651
  -OEChem-05042410193D

 24 24  0     1  0  0  0  0  0999 V2000
    3.8157   -0.2517    0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    0.3837    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    0.1252    0.4037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6501    0.4721   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.2791   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.3368    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.3321    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -0.9499   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    1.1530    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -1.1291   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.0777    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.7620    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    1.5151   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -0.1285   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -1.5481    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -2.0202   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -1.5780    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    2.2940    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -1.7754   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    1.3674   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    0.2151    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.9799    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -2.0897   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    0.5773    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3651

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
5
9
4
8
10
6
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.08
18 0.15
19 0.15
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
24 0.45
3 0.27
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000E4300000002

> <PUBCHEM_MMFF94_ENERGY>
17.0075

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131351899371339508
10857977 72 18334853939372062122
11062470 55 18260267434483764069
11471102 22 18343029899241131730
11769659 78 16805590444212589106
12032990 46 18341899550339092062
12251169 10 18412547630298923427
124424 183 18261386737225855531
12932764 1 15936397975019123653
14325111 11 18341331196815606805
15775835 57 16487536935959177555
16945 1 18202278100418685868
18175812 5 18334294300880708669
20201158 50 18409450267336135715
20279233 1 18335141981707352143
20281407 28 18040721350442833938
20871998 22 17700139803084158054
21501502 16 18190466154175236487
23380061 451 17967809406005806810
23402539 116 18409439281500772317
29004967 10 18412546492011205644
305870 269 14476421282666857709

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
5.51
1.32
0.85
1.53
0.06
-0.02
0.32
1.14
-0.11
0.07
0.16
0.09
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.099

> <PUBCHEM_SHAPE_VOLUME>
126.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$