5312398
  -OEChem-12272214523D

 42 41  0     0  0  0  0  0  0999 V2000
   -7.5230    1.4262    0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    1.8448   -0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -0.5964   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.2763    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.1755    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.1878   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.0906   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    0.6921    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.6876    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8408    0.1879   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -1.5638   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    1.1001    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -1.1834    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481   -0.7470   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807   -0.3673    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096    1.0720   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.5628   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.6394   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    0.2767    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.3127   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.1708    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    0.8536   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -0.2007   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -1.2204    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -2.1225    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -1.0814   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    0.7441    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    1.7144   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    0.3592    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -0.7360    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997   -0.8255    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973    0.1321   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.6107    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -1.5141   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9328    1.1529    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302    2.1148   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232    0.7225   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -1.2772    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -0.6689   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519   -1.0106   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.4829    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7446    2.3594    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312398

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
11 0.14
13 -0.29
14 -0.29
15 0.2
16 0.66
2 -0.57
38 0.15
39 0.15
42 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00510F8E00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.3274

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
10730089 173 18410292502054564129
11315181 36 17131838702289566411
12091667 2 18409730694631281731
125118 31 18337111267795743992
13073987 5 14418395665061057714
13288520 33 9871747993037159875
13964095 4 18343021099127474586
14123256 10 13614524064734211759
14251764 18 17894346687615702370
14251764 46 18113336431921792755
14428016 248 17386012797742181828
14429380 56 15267336350015558144
14729087 3 18411135839888224960
15048467 5 18409729560337584583
155225 1 18412263905587985961
155225 5 18195245516859046593
15716309 27 11530487735568589971
17093844 174 18411420647986865779
20281389 69 18259984851421354301
20621476 66 18334860532236805150
20621476 8 18412266130132794230
21095086 128 10231764384060473704
21150785 3 13686299080463581002
21267235 1 11169909481667226950
21304253 13 18261392286683000284
220451 1 16588018048574863138
22288116 15 17131258165135807791
23521765 1 18342176696236700994
246663 6 11891329846981490874
28498 318 18202568363711120902
33532 11 9655310224468792948
4325135 7 11959732668036145049
5385378 56 17240476980023411826
59567204 34 18412544289094663129
59682541 35 11963392968879666852
5969126 39 14476966661819667419
8209 1 17632580474403112394

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
27.5
1.47
0.7
23.4
0.31
-0.01
14.68
0.9
-2.48
-0.08
-0.09
0.02
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.267

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$