9839084
  -OEChem-06042102473D

 51 50  0     0  0  0  0  0  0999 V2000
    0.6266   -4.1541   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6789    2.4802    0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589    0.3346   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -0.7412   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.6296    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698    0.5243    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -1.9430   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796    0.3334   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.7839   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    1.6071    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    1.4191   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    2.8719    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -3.0877   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    0.4196    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    3.8314   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9540    1.3843    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -1.0075    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -3.0907   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    5.2725   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -2.0402    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -2.0007    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -1.0455   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -1.5532    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -0.2955    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    0.1473   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628    0.8463    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    1.3307   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.3132   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -2.7045    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888    0.0010   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -0.4717    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.0741   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -1.3858    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824    2.3949   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2514    1.9465    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583    1.3154    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    1.1732   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    2.9776    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    3.1321    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    0.5790    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    0.6385    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461    3.5636   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651    3.7445   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -1.2234    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    5.3995   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    5.5830    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803    5.9415   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -4.0568   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -3.0095    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -1.0429    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6430    2.3234    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 51  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9839084

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.06
13 0.49
14 0.14
16 0.66
17 -0.29
18 -0.14
2 -0.65
20 -0.15
21 -0.15
3 -0.57
44 0.15
48 0.15
49 0.15
50 0.15
51 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
5 11 12 14 15 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009621EC00000001

> <PUBCHEM_MMFF94_ENERGY>
11.1641

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 57 17894619340861924605
10673678 19 18412831295672304666
10693767 8 9583519802290514220
10917259 69 18193278719197751844
11273773 38 18339079393287709872
11374522 174 18043824280417279652
11578821 258 18267864979130567029
11828042 163 18339088181661430748
11828042 53 17469894741743015196
12888983 3 17823683184671619853
13944108 23 18412266160408996920
14026016 13 18268435809303932912
14142895 15 18412260654176111951
14251764 75 18337107994813912460
14429380 56 18337942412264503919
14565420 104 18333727987984589698
14598715 104 17313657128510113357
15475509 35 11025800920747053726
155225 6 18337393863358057316
17810953 82 18408886257158658694
19302320 297 18408880716566477026
19427546 62 18412262809427729470
20691028 202 18340483491015880872
21585482 57 18337943580638208583
3472631 163 18272933825800846774
444735 82 18339644439095312265
5047190 36 17606403413460446012
5364581 5 18334298703871092203
57634706 306 18261103059364010327
59682541 52 16343428319642636782

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
26.34
6.1
0.74
47.85
4.21
-0.02
33.79
-1.87
-13.55
1.33
-0.48
0.08
-2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.256

> <PUBCHEM_SHAPE_VOLUME>
256.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
