23342
  -OEChem-04252403383D

 24 23  0     0  0  0  0  0  0999 V2000
    2.4058   -0.3237   -0.1794 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -0.0684    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.5630    0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    0.5129   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.7664   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    0.6152    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -1.2273   -0.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -1.5782    1.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    1.2775    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.2737    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.4705   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.7490    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.7683    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    2.3083    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.7974    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    1.7814   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.4971   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.5182   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.0981   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006   -0.6444   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -2.2049   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -2.5102    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    0.5187    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    0.4455   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23342

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
45
12
43
44
47
5
31
19
33
25
38
46
49
6
37
30
28
22
9
41
32
27
24
8
13
36
18
16
21
29
10
48
11
42
23
7
3
34
39
26
40
14
35
17
4
20
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.51
10 0.28
11 0.37
12 0.55
2 -0.55
20 0.4
21 0.4
22 0.4
23 0.5
24 0.5
3 -0.77
4 -0.77
5 -0.7
6 -0.79
7 -0.85
8 -0.85
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
4 1 3 4 5 anion
4 6 7 8 12 cation

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00005B2E00000001

> <PUBCHEM_MMFF94_ENERGY>
-8.8227

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18343305825399567055
12716758 59 18336261224156481785
12897270 3 17969510479195301893
12932764 1 18340781359560812096
20201158 50 18340763844467998723
20279233 1 18273208690521642848
20653085 51 17386296380540304541
21061003 4 17988088914248190128
23552423 10 18260835856151856018
3248919 1 18040156231741866150

> <PUBCHEM_SHAPE_MULTIPOLES>
212.38
5.35
1.73
1.14
2.06
0.3
0.19
1.16
1.09
-0.64
-0.07
0.02
-0.18
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.11

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$