309
  -OEChem-04242420543D

 18 17  0     0  0  0  0  0  0999 V2000
    1.7585   -2.6788    0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    1.4624   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.3892   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    2.9876    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.2173   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -1.4051    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.5952    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    0.6252    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    0.7838   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -1.5609   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    1.8273    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.2744    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -0.3036    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -1.1135    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    1.7238   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -3.3115   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    2.2391   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -0.4456   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  3  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
309

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
15
5
24
16
18
23
14
22
6
13
26
8
17
27
3
9
10
21
19
20
2
11
7
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 0.71
12 0.71
15 0.15
16 0.5
17 0.5
18 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 0.2
8 -0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 3 10 anion
3 2 4 11 anion
3 5 6 12 anion

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000013500000001

> <PUBCHEM_MMFF94_ENERGY>
20.3653

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.849

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266735977138017397
12716758 59 16756623418817994042
16945 1 18410292557561968121
17990270 104 18411131450758930003
193761 8 18122342380977242120
20645476 183 17535199061819650956
20645477 70 18412819210320279159
20711985 344 17550686416866292343
20871998 184 17113830587290461776
21040471 1 17689714581268288448
23552423 10 18411699911324067151
241688 4 18051408461883786113
2748010 2 18194392299834486161
528862 383 18342451569136443503
7364860 26 18413103983150981561
81228 2 17691973656777230593

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.24
2.81
0.83
2.71
0.82
0.09
-0.9
0.37
-1.9
-0.1
-0.18
-0.25
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.193

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$