3276
  -OEChem-05122415023D

 25 25  0     0  0  0  0  0  0999 V2000
    0.8865   -1.0024    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    1.3058   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    2.5822   -0.0819 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3797    1.9072    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.7308   -0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.7614   -0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.0697    0.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    1.6518    0.0129 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.6754   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.8322   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -0.8834    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.3201    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.8619   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    0.4791    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.4290    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -1.5076   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    0.2490   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314   -1.3275   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -1.5563    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -0.6087   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.8421   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.3817    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    0.9618    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -2.0270    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    2.1662   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3276

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
22
36
35
40
46
25
16
19
48
33
31
54
27
41
29
28
11
15
47
32
37
34
24
45
13
12
18
5
52
14
43
8
20
49
23
9
53
21
51
38
50
26
2
7
39
44
42
3
17
10
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.57
11 0.3
12 0.27
13 -0.3
14 0.28
15 0.08
2 -0.68
20 0.37
21 0.15
24 0.15
25 0.4
3 -0.52
4 -0.52
5 0.05
6 -0.73
7 -0.57
8 0.96
9 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 donor
4 5 7 8 12 cation
5 5 7 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00000CCC00000001

> <PUBCHEM_MMFF94_ENERGY>
20.0167

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18270962341195523086
11132069 177 18413107277253676010
11715629 250 18131059485603588376
122479 349 18127407856620849213
13764800 53 18270678649820599905
13897977 13 18409450293037432700
13897977 58 18339930406290887764
14289901 80 18408038520397590370
14787075 74 17825672423974112138
15207287 21 12973879325359522627
18186145 218 17918001542564204622
20510252 161 18343023250963995507
20871998 184 18272934912448372687
21652331 79 18339923826591128120
22169311 21 8142079841248964718
22802520 49 17700426783908021438
22959321 54 18189901001489460164
23236772 104 18113617859205262603
23402539 116 18339913913437610430
23557571 272 18202013126690417828
23559900 14 18198902496895886638
2748010 2 17907596739502596943
7097593 13 17827625964406195338

> <PUBCHEM_SHAPE_MULTIPOLES>
265.29
7.01
2.1
0.83
6.71
1.27
0.02
0.49
0.73
-1.48
-0.07
0.21
-0.16
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.053

> <PUBCHEM_SHAPE_VOLUME>
153.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$