75330
  -OEChem-04262404593D

 52 52  0     0  0  0  0  0  0999 V2000
    2.9844    1.3576    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7515   -0.2914   -1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -2.0540    0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    0.5399   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -0.3147    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.0830    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    0.2095   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.7778    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2109   -0.6551    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    0.1675    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5497   -0.0825   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    1.0806    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7557   -0.9294   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.4834    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0490   -0.3585   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    0.7798    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.4107    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    1.3834   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.9975    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    0.7966   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953   -0.3939   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9929   -1.0055   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723    1.5297    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    0.6951   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -1.3246   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -0.4225    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.0685   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.2489    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655    1.2302    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9453    0.2753   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.9328   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    1.7675    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2396   -0.7621    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791   -1.6625   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    0.0017    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -0.8113    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5247    0.0101   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6705    0.9320   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    2.0606    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    1.2742   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8225   -0.9770    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283   -1.9557   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    0.3384    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -0.4921    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0238   -0.3318   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8995   -0.9762   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2197    0.6592   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824   -0.8975    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    2.3109   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383   -1.9217    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    1.3002   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6239   -0.7124   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  2 52  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  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 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75330

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
14 0.28
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 0.09
22 0.63
3 -0.57
48 0.15
49 0.15
50 0.15
51 0.15
52 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 22 anion
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001264200000001

> <PUBCHEM_MMFF94_ENERGY>
36.0405

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9511461121610120201
10299344 5 18411421700063598201
106641 1 10231755596367235201
11315181 36 12685090372934382165
11408170 108 16988572264365736239
11638347 137 14836409116489634756
12498461 61 15841262750061779967
12592606 108 18413389839073377521
14202775 3 18343024415639611487
14251764 46 16415761934138057253
14344974 52 14779556716413481897
14428016 248 13334734614491866383
15183329 4 18113618958970202088
15247644 1 17561084704974469471
155225 1 12179849407481576014
15690457 1 17704069594621476350
15773216 30 17023735715843378611
16728433 110 18272365403721558048
1754911 235 16877941655542871775
1818759 1 18272653459125833279
21095086 128 18411136935664022173
21130991 4 18263923242877137626
21150785 3 16515404066480846600
21362267 2 12829771894707676663
21362267 313 9150636590621644149
21792934 111 13398629450588716523
21792961 116 18131348597728756449
22224240 67 11095882661565694788
232437 2 18413388748937752199
246663 6 18272934920832266825
28498 318 18412543206667224793
33684 2 17275105038346906849
59520647 119 18261394498570552307
59520757 100 17676778681155550587
59521099 67 18410576219274365756
59521120 56 16271349920646185471
59682541 35 11167939173925283885
67123 10 17385441034452220587
8209 1 17748823034757797953
9663363 56 18273210907437054352

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
42.96
1.25
0.89
88.08
0.15
-0.04
16.05
-11.9
-2.41
0
-0.96
-0.02
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.439

> <PUBCHEM_SHAPE_VOLUME>
262.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$