53378100
  -OEChem-04252406353D

 44 43  0     0  0  0  0  0  0999 V2000
   -8.2750    0.6502    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650   -1.3807   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    0.4538    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -0.3738    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.4432    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    0.5256    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    0.3871    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.2517    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -0.4631    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    0.5960   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.3140    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481   -0.2336   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429   -0.5394   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037    0.6401   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200    0.2789   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.1603   -0.0117 C   2  0  0  0  0  0  0  0  0  0  0  0
    1.7637    1.0657    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    1.1424   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.0006   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -1.0477    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -1.0695   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -1.1179    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.1751    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    1.1840   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    1.0359    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    1.0470   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -0.9476   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.8704    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -1.1524   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -1.0884    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    1.1833   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    1.3131    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517    0.9607   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    0.9827    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -0.8645    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -0.9152   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860   -1.2219   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942   -1.1629    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    1.2597   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908    1.2960    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4184    0.8851   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2930   -0.3805   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283    0.9494    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1106    0.1376    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  ISO  1  16  14
M  END
> <PUBCHEM_COMPOUND_CID>
53378100

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.06
16 0.66
2 -0.57
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032E7C3400000001

> <PUBCHEM_MMFF94_ENERGY>
-0.091

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18343023294562599529
12091667 2 17530684304252074549
13533116 47 16950551152150446736
13885169 127 18412545384078649785
14123256 10 18410575080373386372
14251764 18 17748823007996178642
14251764 46 18410575084663078915
16120349 18 17822013155763624092
17834076 25 18410292510180021729
18006028 8 18060137639389791000
21150785 3 17603586326771244780
21315763 28 18409166606442831764
22224240 67 17313103064432524786
232437 2 18411700993197136675
23521765 1 18341894090834057568
246663 6 17561366184298049332
28498 318 17346882230675227188
33684 2 18410573980856483848
4325135 7 18259703397819266518
59567204 34 18200313213802606009
67123 10 18409449198284742420
8209 1 18408886235235396612

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.29
0.88
0.61
11.33
0.09
0
1.05
0.79
-0.65
0
0.1
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.101

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$