5312443
  -OEChem-12282220393D

 54 53  0     0  0  0  0  0  0999 V2000
  -10.6083    0.6875    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6093   -0.8865   -1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -0.3977   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    0.2864    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.1291    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.2820   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.5771   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.3486    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    0.0260    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -0.2451   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -0.7219   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864    0.4083    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284   -0.0973    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0037   -0.1246   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -0.8662    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2674    0.5191    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261   -0.2338    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5349   -0.0007   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933    0.7308   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657    1.2970   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -0.2661   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -1.4765   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    1.3614    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.1789    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    1.1985    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.0547    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.1335   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -1.3653   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -0.5342   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -1.6380    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    1.4323    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.1880    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.0122    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    1.0828    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -0.1000   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -1.3259    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -1.7733    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.7051   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    1.4922    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842    0.2517    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -0.0911    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    0.9496    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939    0.0159   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0503   -1.2090    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.8947    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2734   -0.9633   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3209    0.3286    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2245    1.6017    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9042   -0.5776    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1017    1.1299    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4680    0.9900   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7871    2.3906   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    1.0178   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4454    0.3804   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 54  1  0  0  0  0
  2 18  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  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  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 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  2  0  0  0  0
 17 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312443

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
15 0.14
16 0.06
17 -0.29
18 0.66
19 -0.29
2 -0.57
20 0.14
49 0.15
50 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00510FBB00000001

> <PUBCHEM_MMFF94_ENERGY>
3.2783

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 18410573985151457642
14251920 1 17918274242315788755
14344974 52 17095245856190200817
14428016 248 18410580582696523744
15061470 23 18260545615025919237
15510794 2 13398631670833672340
155225 1 18259987102986790764
16120349 18 18187085079576090084
21362267 2 17604140545268151772
21362267 313 17896874366438109040
232437 2 17703789219409711447
23521765 1 18341894082370827627
23581129 1 18409448080954974579
335352 9 18344144808331854022
33684 2 18131068225276557730
59521270 166 17989200423497241453
67123 10 18273214196532520827
8209 1 17917991672496925082

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
46.66
0.91
0.84
14.2
0.18
0.09
7.3
3.62
-1.77
0.15
0.04
0.06
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.892

> <PUBCHEM_SHAPE_VOLUME>
252.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$