6723
  -OEChem-06042102333D

 22 22  0     0  0  0  0  0  0999 V2000
   -1.3527   -2.0639    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.8210    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -1.5360    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -1.8825   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    1.5418   -0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    1.0233   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -0.3300   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.7485    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.2183    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.5314   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    1.9108   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -0.1761    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.3093   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.8236   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    2.4538   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    2.9796   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -0.6689    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207    0.7052    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -0.8398   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -2.1961    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.0357    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.1940    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6723

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.42
11 0.16
12 0.14
13 0.63
16 0.15
2 -0.68
20 0.45
21 0.4
22 0.5
3 -0.65
4 -0.57
5 -0.62
6 -0.14
7 0.09
8 0.08
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 13 anion
6 5 6 7 8 9 11 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>
4

> <PUBCHEM_CONFORMER_ID>
00001A4300000001

> <PUBCHEM_MMFF94_ENERGY>
40.6578

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18045787784497242189
12382932 28 18337954622571572729
12423570 1 13729982002566164932
12524768 44 18411143532417479215
13140716 1 17905330985192844209
13380535 21 18266761227482768111
13380535 76 18266174109722037419
161256 15 18410019805542568357
16945 1 18264492947911405117
17990270 104 18268995297465636366
193761 8 18337955575912257645
20588541 1 18337959016370777357
20645476 183 17100035479101695972
20645477 70 18411134732715415575
20871998 184 17476930524414452692
21501502 16 18338519638304361077
2334 1 18408887308972381197
23463225 33 18189609604721479816
23552423 10 18187655682185091781
23559900 14 17261029923438656614
241688 4 18190748518189383777
2748010 2 18335139735502980957
5084963 1 17986674770812546035
528862 383 18335416889494333977
53812653 166 18198625630070704281
7364860 26 18272655631983308372

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
3.72
2.38
0.81
1.76
0.13
0.03
-0.22
0.43
-1.04
-0.05
-0.41
0.15
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.514

> <PUBCHEM_SHAPE_VOLUME>
134

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
