18189
  -OEChem-06042102353D

 21 20  0     0  0  0  0  0  0999 V2000
    3.4504   -1.3029   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    0.6813    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    0.7260    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -0.1118   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    0.9961   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.0375   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.1886   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.1874    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.1712    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -1.4789    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    0.9713    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    1.9306   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    1.0759   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.9409   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.1676   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -1.1272   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.9168   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -1.5739    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -1.5097   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -2.3162    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -1.3139    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18189

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
17
44
11
47
31
8
46
28
7
23
41
21
13
5
43
16
35
26
39
19
18
6
40
4
38
20
45
30
33
24
25
32
34
15
10
29
36
3
9
12
22
14
27
2
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.06
17 0.37
2 -0.57
21 0.5
3 -0.57
4 -0.73
6 0.3
7 0.06
8 0.66
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000470D00000001

> <PUBCHEM_MMFF94_ENERGY>
5.0219

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 12535356717881999603
10857977 72 18334848433350784156
11127187 94 15357700825029278531
12897270 3 13045940231012290869
12932764 1 16153705371628783116
14390081 3 11095884864988789119
177051 138 18409168835092891575
20211469 26 18341888606614650911
20281407 28 18114180826090509637
20653085 51 8935004788938463421
20711985 344 16371548337838590461
20871999 31 12540985148475485697
21119208 17 12252171979062431491
21293036 1 10953749905865403621
22169311 14 18130791118244566481
22485316 2 18113894970389614239
449060 23 17895196579933564086
528716 315 13912331170068398539

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
6.33
1.29
0.95
0.9
0.2
-0.08
2.61
-1.44
-0.29
0.11
-0.08
-0.19
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.325

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
