9925637
  -OEChem-12282220393D

 50 49  0     0  0  0  0  0  0999 V2000
   -8.3303   -0.0417    0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9500   -1.8433    0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    0.1422   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    1.1475   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.7563   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    0.5188   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.2691    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    1.4653   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392    0.3510    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    2.6112   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192   -0.6457    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    2.5982    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    0.3579    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    1.4744    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.9523    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    1.4660    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -1.6971    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -2.5649    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -2.9024   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.9724   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -0.2936    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.6824   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    1.9547   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    1.6046   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    1.2309   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    1.5504    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.0821   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -0.3165   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -0.7213    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404   -1.0845   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    1.8928   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    0.9012   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    0.7850   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0494    1.1458    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    3.4896   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    3.4695    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    0.1333    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909    0.7615    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    0.6007   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -1.5944    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -0.7353   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    2.3477    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -1.5439    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0343   -0.6807    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -3.0563    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -3.9353   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -2.8827   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.9616   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.9474   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -2.3056   -3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 44  1  0  0  0  0
  2 11  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 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  2  0  0  0  0
 10 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9925637

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.29
11 0.66
12 -0.15
13 0.14
14 -0.15
15 0.14
16 -0.29
17 -0.29
18 -0.29
19 0.14
2 -0.57
35 0.15
36 0.15
39 0.15
42 0.15
43 0.15
44 0.5
45 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 11 anion
4 13 15 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0097740500000001

> <PUBCHEM_MMFF94_ENERGY>
10.1105

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 17967817154021833771
10378564 45 10737285740480828454
10981352 41 18335416889848008935
11408170 132 9006789644918670691
12661589 4 16661509448466478467
12717326 69 18267872864078222975
12778500 126 17632577136817716248
13533116 47 18411703201137322649
14211702 104 17968948625313597091
14251740 57 18340774745401029222
15183329 4 12251901469564722815
15322687 12 8790879696931962076
15721738 202 18130787828600500050
1768 124 18410290354534096835
18335252 114 9223239550526539528
19377110 9 17131827686315182605
1979834 28 18272925021428521730
20397935 70 18341897385116295190
20554085 129 15267342916677766119
20578428 11 16951142788417382276
21049683 118 12607109687148997044
21150785 3 9367350336756775841
21781051 124 15575012688768825601
21792934 111 18342462500936364385
22864921 267 18272098149913788099
23016692 55 15430031054843219317
25122255 55 17531253893976951369
465052 167 18114173147327632024
5104073 3 17988094305318408801
59682541 52 12179842797146845723

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
19.71
3.08
1.55
47.72
0.66
-0.39
8.79
9.34
-5.19
-0.62
-2.2
0.29
1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.992

> <PUBCHEM_SHAPE_VOLUME>
247.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$