5961
  -OEChem-06042102323D

 20 19  0     1  0  0  0  0  0999 V2000
   -2.1389    1.6370    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.2475   -1.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    0.2551    1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -1.8922   -0.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    0.1932   -1.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -0.2355    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.6086    0.6590 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0032   -0.1458   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    0.4356   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.1136   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.7236    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -0.9764    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -0.7041    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.0821   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.6568   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.8186   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -2.1420   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    0.0780   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    0.3697   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    2.3081    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5961

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.57
16 0.36
17 0.36
18 0.37
19 0.37
2 -0.57
20 0.5
3 -0.57
4 -0.99
5 -0.8
7 0.33
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000174900000002

> <PUBCHEM_MMFF94_ENERGY>
9.9844

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18342740702008311338
12897270 3 16702301217734052424
12932741 1 17917999407764667114
12932764 1 18334583489935194138
14390081 3 18342735200139270448
15775835 57 17458065962502918541
19837323 101 18270688567211238441
19973954 147 18341617082840028544
20653085 51 18189068537351904184
3248919 1 18408040706409031318

> <PUBCHEM_SHAPE_MULTIPOLES>
178.23
4.89
1.19
1.08
2.71
0.25
0.05
-1.17
0.84
-0.99
-0.03
0.21
-0.1
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.458

> <PUBCHEM_SHAPE_VOLUME>
109.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
