5282819
  -OEChem-12262200393D

 50 49  0     0  0  0  0  0  0999 V2000
   -1.7293   -2.0336    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -2.1698   -1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    0.6794    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -0.3072   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    2.1625    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122   -1.7851   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    2.5723   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989   -2.3535    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -0.3478    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -0.0584   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    0.1387   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -0.4875    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    2.3529    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4213   -0.0831    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -2.1854   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -0.2670   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018    1.6154   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    0.4706    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    1.4124    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    0.6740   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    0.4352    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    0.5364    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -0.1737   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956   -0.0400   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    2.7611    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    2.4204   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990   -1.9202    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -2.3674   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043    3.6424   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    2.0534   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -3.4226    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -1.8530    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819   -1.4265    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    0.1358    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    1.0158   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -0.5737   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623    1.2094   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778   -0.3740   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    0.0428    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -1.5567    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    2.8422    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705    0.4508    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   -1.1473    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2331    0.2810   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -0.7553   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    1.1343   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    0.9493    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    1.8907    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    0.1950   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -1.9173    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 50  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282819

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
12 0.14
13 -0.29
15 0.66
16 -0.29
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
41 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.5
7 0.14
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion
5 9 10 11 12 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509C0300000001

> <PUBCHEM_MMFF94_ENERGY>
5.5321

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18121501517303141715
10670039 82 18408035221820443955
11315181 36 18260267455790055437
12091667 2 17240769440935815844
12821665 9 18188500201947766148
13885169 127 18411982447542639914
13947920 75 18114178644669084544
14461889 52 18342730824543457802
15021287 119 17312830372126072428
15183329 4 17530958108016612554
15510794 2 18202567251662724942
21236236 1 18411136939405127498
21792961 116 17561086866122934502
23559900 14 18341887506713139888
335352 9 18409161113801944861
4325135 7 18260550017984179860
445580 160 18272091591372172118
59567204 34 18409730651148559992
7062679 117 18408323280581072969
9862886 166 18341895177598200096

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
22.53
2.81
0.84
59.95
0.23
0.06
2.36
-0.19
-7.05
0.08
-0.33
0.15
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.707

> <PUBCHEM_SHAPE_VOLUME>
247.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$