2337
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.0604   -0.7345   -0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.4786   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043   -0.3607    0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716    0.2117   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    1.2767    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -1.0435   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.1686    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542    1.0866    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -1.2337   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.4096   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -0.6659   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -0.2563    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    2.2604    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.8887   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.9242    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -2.2158   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.6670   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.0136   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -0.2471    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    0.7405    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.9463    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126   -1.2702    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.4113    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  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
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2337

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
4
3
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.63
11 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
22 0.4
23 0.4
3 -0.9
4 0.09
5 -0.15
6 -0.15
7 0.1
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 7 8 9 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>
2

>  <PUBCHEM_CONFORMER_ID>
0000092100000002

>  <PUBCHEM_MMFF94_ENERGY>
38.7253

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410014359661037593
11062470 55 15339119035100737827
11132069 177 18202284701757097847
11401426 45 18201994418197991637
11769659 78 18041561459200073155
12251169 10 18413668024068151058
12932764 1 16370996451367170263
13581323 91 18272932717339938110
13690532 89 18334857199336863159
14144814 61 18409168779506028698
14325111 11 18341335508867806996
16945 1 18341625797407429607
20510252 161 17917151593831201385
20528008 55 17989197153354739866
20645464 45 16917067767330514775
20871998 184 17917711339802505263
21501925 9 18410290324221094112
22485316 2 16081370765053308482
23402539 116 18060128830859883133
23463225 33 18410015424654723447
23552423 10 18190183566643662813
23559900 14 18059575729393065398
369184 2 16702300131075567671
43471831 8 18264769865690873211
449060 50 17917422138738375744
4990 188 12251900378152133562
53812654 25 18201438116205260549
7364860 26 18270686488600457012

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.23
6.66
1.33
0.8
2.47
0.17
0.09
-1.17
1.74
-0.29
-0.12
0.45
0.04
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.952

>  <PUBCHEM_SHAPE_VOLUME>
133.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
