445713
  -OEChem-06042102423D

 52 51  0     1  0  0  0  0  0999 V2000
    2.6343   -1.3772   -0.2394 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.6647    0.5375    0.6905 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.3092   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.4736   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -2.0244   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -2.3812    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.4402    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    0.9489   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    1.6866    1.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.8989   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    3.3822   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -0.3636    2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.7325    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    1.7471    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -1.7847    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    2.2685   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328    0.6678    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -2.0844    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    1.8020   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    1.6617   -2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -2.4478   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    0.6926   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -2.6068   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.7331   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    2.6337   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    3.7289    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877    3.8113    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    4.1961   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.2260    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753   -0.2599    2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    1.7741    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.4898    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -1.9625    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    0.3001    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571    1.6436   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -0.0067   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -1.9939    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    2.2686    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    2.3938   -2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    1.3549   -3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    0.8006   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.2137   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.0931   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -3.5698   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194   -2.5930   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -1.8170   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -2.6285   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.0368   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -3.7557   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -2.8031   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -0.0454    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    1.6344    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 22  1  0  0  0  0
  5 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445713

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.51
10 0.14
11 0.14
12 0.14
13 -0.28
14 -0.29
15 0.14
16 -0.28
17 0.14
18 -0.29
19 -0.29
2 1.51
20 0.14
21 -0.28
22 0.42
23 0.14
24 0.14
3 -0.55
31 0.15
37 0.15
38 0.15
4 -0.54
5 -0.77
50 0.5
51 0.5
52 0.5
6 -0.7
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 17 hydrophobe
1 20 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 21 23 24 hydrophobe
4 10 11 14 16 hydrophobe
4 12 13 15 18 hydrophobe
4 2 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006CD1100000001

> <PUBCHEM_MMFF94_ENERGY>
-24.0895

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.913

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17908145730259178190
11370993 144 17916600721214994376
11552529 35 18202562890798945257
11595378 159 18113616781353022866
12553582 1 18192731131011987119
12633257 1 17917162696506563857
13583140 156 16630805542957699754
13994607 96 16056599884702362601
14081887 123 18411699868089720240
19026451 147 17765147667809543815
21202864 24 18272371979273659940
339767 52 17894633660155761897
3459 110 18200301238694624312
581034 39 18058459866661575702

> <PUBCHEM_SHAPE_MULTIPOLES>
460.52
10.52
3.99
1.93
12.89
0.25
-0.04
-0.76
4.97
-3.27
-1.35
-0.72
-0.37
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.896

> <PUBCHEM_SHAPE_VOLUME>
290

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
