5282740
  -OEChem-09232115533D

 42 41  0     0  0  0  0  0  0999 V2000
    1.5951    2.2331    1.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    3.5954   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -2.3089    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -2.2642    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -1.7419    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -2.7390    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -1.7018   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -1.9944   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -1.1197   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.5140   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.0574   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    1.8832   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    0.4035   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    2.5757   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    2.0402    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    2.7102    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -3.3451   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.7370   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.2421    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -2.8844    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.7273    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -2.3456    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   -3.8055    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -2.6614    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -1.1164   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -2.7205   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -2.2159   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -2.3868   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -1.7217    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -0.1081    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -0.1892    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -0.4292   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -0.6353   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -2.0568   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    2.0951    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    2.3229   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.0817   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    3.6504   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    2.4822   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.9705    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    2.1924    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    2.6746    1.7409 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 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  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>
5282740

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
60
24
7
48
41
45
15
6
46
16
38
9
49
70
68
21
30
71
42
54
50
27
14
3
39
29
64
32
31
1
37
63
52
40
4
34
55
62
5
35
20
8
66
59
10
28
17
23
61
44
53
12
22
43
26
56
47
18
33
11
36
13
57
65
69
67
51
25
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 -0.29
12 0.14
13 -0.29
15 0.06
16 0.66
2 -0.57
31 0.15
37 0.15
42 0.5
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 16 anion
4 12 13 14 15 hydrophobe

> <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>
00509BB400000002

> <PUBCHEM_MMFF94_ENERGY>
0.5727

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
14123250 116 17695354676739612704
14251740 79 17836376943192295478
14251745 187 18338228375170802272
15006816 218 17905886233905419363
20765182 40 18338791222768032682
21141583 151 18125999369393409766
23352939 185 18342747342471109619
23557571 272 18269007413938248070
44154327 71 17331675752740048881
526903 126 18050285864648531607
5312544 6 16754374913123353685
539174 4 17549021026439328595

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.56
4.8
1.21
7.38
2.77
0.13
-2.8
-3.14
-1.37
1.2
0.3
0.17
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.891

> <PUBCHEM_SHAPE_VOLUME>
200.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$