61
  -OEChem-05132407193D

 23 22  0     1  0  0  0  0  0999 V2000
   -2.7286   -0.7791    0.1197 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -0.4111    0.2173 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -0.7801   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -0.1201    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.6936   -0.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -2.2856    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -0.7528   -1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    0.8353   -0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -1.6451   -0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    1.5386    1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    0.3115    1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -0.6506    1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    0.3670   -0.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9326    0.1164   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.5623    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    0.5305   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -0.7660   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.9830   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022    3.4805   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -2.5128    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -0.6527   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.9124   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -2.0777   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
6
38
36
10
4
37
34
30
39
5
14
13
11
33
7
31
9
16
32
8
3
23
22
12
21
24
2
25
20
27
18
29
28
15
26
35
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 -0.57
11 -0.7
12 -0.7
13 0.34
14 0.28
15 0.66
19 0.5
2 1.51
20 0.5
21 0.5
22 0.5
23 0.5
3 -0.55
4 -0.55
5 -0.65
6 -0.77
7 -0.77
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 5 10 15 anion
4 1 6 7 11 anion
4 2 8 9 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000003D00000001

> <PUBCHEM_MMFF94_ENERGY>
-42.6508

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.964

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18130504154347176161
11769659 78 17967528008222547066
12932764 1 17532380768641052564
14123260 362 11455594513848519106
15375462 189 18042416887699040251
15775835 57 8790616883424660927
200 152 17530678814645502018
20279233 1 14129065803162098096
20281407 28 18130786771790540222
20671657 53 17675921018971557636
21524375 3 16908911345305475472
22959321 105 17967531310999436158
23559900 14 18340205190067312502
25 1 11386630889374635895
3248919 1 18339633435436066228
5902787 121 18262521531952225299
81228 2 18269850722055166929
81539 233 10375334209456566593
9882013 296 17274813705544688642

> <PUBCHEM_SHAPE_MULTIPOLES>
257.7
6.71
1.98
1.21
3.77
0.6
0.14
-3.12
0.69
-1.09
0.03
0.07
-0.01
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.522

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$