46244426
  -OEChem-12282220383D

 52 51  0     0  0  0  0  0  0999 V2000
   -7.3298   -3.2301   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -2.2484    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -0.5050    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -1.4930   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.7695   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483   -2.7524    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    1.7705    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -3.7248   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    3.0802   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    0.2485   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    1.2595    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -0.5540    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    2.0808   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -4.9633    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    4.0307    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -1.5542   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    3.0503   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    4.0117    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    3.0701   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121   -2.3466    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -0.9774    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.2468    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -1.7678   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186   -1.0118   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    0.5181   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    1.2333   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -3.2459    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -2.4735    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    1.9965    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    1.2966    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113   -4.0264   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -3.2303   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    3.5880   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    2.8786   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    0.7754   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -0.4366   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363    1.9288    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    0.7277    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    0.1335    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -1.0884    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    2.6476   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    1.4078   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -5.4994    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -5.6454   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -4.6978    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    4.7578    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019   -1.0192   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -2.2615   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    3.7776    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    4.7318    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    2.3290   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9313   -3.7696    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 52  1  0  0  0  0
  2 20  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 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  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 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  2  0  0  0  0
 15 46  1  0  0  0  0
 16 20  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
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46244426

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
69
57
31
8
65
19
12
32
5
45
40
18
3
26
47
72
54
30
9
55
2
67
17
22
53
73
23
25
58
84
61
76
48
27
78
93
91
29
51
14
80
52
62
13
88
44
39
36
82
89
85
96
95
60
86
33
71
50
37
63
15
90
77
4
56
7
64
87
59
42
70
6
24
28
97
41
66
20
81
83
43
74
21
34
68
11
35
38
94
46
49
79
92
16
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
13 0.14
15 -0.29
16 0.06
17 -0.29
18 -0.15
19 -0.15
2 -0.57
20 0.66
46 0.15
49 0.15
50 0.15
51 0.15
52 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 10 12 16 hydrophobe
3 11 13 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
02C1A24A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.6997

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18265335182619628508
11197282 1 18410854330863168302
117089 54 18339365171552580214
11761917 116 18338805503677003062
12107183 9 18200326433342639153
13533116 47 18126570256926936065
13911852 28 18411698833430142517
13955234 65 17912077553881186801
13989917 61 18193557998095311507
14251740 57 18410006680106979856
14251764 30 18411135822718892299
14429380 30 18339641119159179350
14866123 147 18126004858605116969
15019793 15 17979353384866485839
15152005 1 18340486673286980734
15475509 35 18129378383443067681
15728490 83 18194406589101093914
16728300 4 18202004356995187253
17492 89 18410853240047509332
17859628 70 18267581497517749888
19053607 189 8646481878417272318
20165401 70 18198622340637861447
20843269 155 18192707844390404538
21307412 95 18190450568077225277
229767 8 18410578353286821654
23569914 152 17981288307041771525
23569914 2 13540516887016460283
270888 7 9079106761569072772
2835820 82 18338515356892289231
345986 75 17703517691620158593
57634706 306 10663557963307064049
7970288 3 18339357440747999766
88748 71 18411135835704761756
9980921 52 17915437589002165359

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
21.49
7.69
0.89
11.43
1.13
0.07
42.09
0.85
-7.7
0.93
0.59
0.12
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.129

> <PUBCHEM_SHAPE_VOLUME>
250.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$