56848720
  -OEChem-04242419153D

 54 53  0     1  0  0  0  0  0999 V2000
   -5.9584   -0.0702    1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    1.6268   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.9582    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.9173    1.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -0.5534   -0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6559    0.6090   -0.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4689   -1.1722   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2093   -2.3059   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    1.2397    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -2.9992    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -2.0983   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -3.1815    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -1.9426   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    1.3101   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.9351   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    0.1605    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -1.8945    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    1.8949    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    1.5062   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    2.1237   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    2.3411   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.9962    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    2.6447    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    2.5755    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -1.3205    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    0.2278   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102   -0.4118   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0246   -1.5486   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126   -3.0769    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7807   -1.9443    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9166   -2.7733   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    1.6591    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -3.9875    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.5800    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.1333   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -2.5522   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -3.8633    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -3.6347   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1761   -0.8397    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    2.3075   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554   -2.7064   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    0.8983   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802   -0.9147   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    0.1563    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -0.0060    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    2.2879    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    1.8238   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    2.6306   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    1.0617   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    3.3008   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    1.5943   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    3.1004    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    2.9773    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -1.1351    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 39  1  0  0  0  0
  2  6  1  0  0  0  0
  2 40  1  0  0  0  0
  3 17  1  0  0  0  0
  3 54  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 22  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56848720

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
4
81
61
39
82
70
64
15
23
90
50
79
76
72
40
49
67
47
88
3
80
74
63
5
54
41
69
87
16
9
31
19
26
78
85
25
58
57
60
59
29
89
75
18
43
83
8
17
21
24
35
6
66
33
11
62
22
13
51
45
48
84
65
77
32
2
30
42
68
52
12
7
14
91
27
53
56
10
37
28
20
38
46
36
71
55
44
73
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
11 0.14
12 0.06
13 -0.29
14 -0.15
15 -0.29
16 0.28
17 0.66
18 -0.15
19 -0.29
2 -0.68
20 0.28
21 -0.29
22 -0.15
23 -0.29
24 -0.15
3 -0.65
32 0.15
39 0.4
4 -0.57
40 0.4
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
5 0.28
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5
6 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 3 4 17 anion
4 10 11 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0363715000000001

> <PUBCHEM_MMFF94_ENERGY>
26.196

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 12895065258903709981
11204353 107 18336266838064814443
12645989 146 17836937694423538006
12838863 1 18336257948056894730
13533116 47 18272937137336675992
14681490 219 18412827966840749529
14784336 7 18130791178337965536
14931854 50 18337687308750779980
15003188 105 18337112242594863574
16067689 302 18268156538421170927
20028762 73 18270963436892731958
20567600 247 18272367607313619501
21197605 99 18342458171123734694
21344244 246 18409451384502288786
23559900 14 18335411349583218789
484989 97 18335715974259471314
5312625 73 18408887330135799339
53794403 172 18115600373624024108
59755656 215 18334575780125934693
6669772 16 18057311997907700144

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
17.53
4.15
1.15
25.36
1.08
0.05
5.88
-5.84
-3.45
0.47
-0.07
0.06
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.537

> <PUBCHEM_SHAPE_VOLUME>
284.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$