743
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.1569   -1.2961    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.4031   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.0285   -1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    0.1149    1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    1.5476   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    0.7284    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    0.6703   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -0.1828    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.2079   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    2.2082    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    2.1935   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.1281    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    1.3995    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    1.3022   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.0429   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.8935    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -1.9667   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
743

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
6
7
5
13
4
15
14
8
2
3
11
10
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.57
6 0.06
7 0.06
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 8 anion
3 2 4 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000002E700000006

>  <PUBCHEM_MMFF94_ENERGY>
5.6113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.564

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 9871474183943959475
15310529 11 15647065849424433561
18185500 45 18272092746248765727
20096714 4 9007059037001909668
20651381 22 15840974689248952492
20651381 6 18410019831296547658
20653085 51 11963678755185962420
23235687 12 17749674085772688157
23552449 11 18262511627646922992
24536 1 18409459080371572204
29004967 10 18412543244884197576
369184 2 17131828733833612585

>  <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.36
1.34
1.06
0
0.01
-0.01
1.28
0.08
-0.04
0
0.04
-0.03
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
305.462

>  <PUBCHEM_SHAPE_VOLUME>
99.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
