101928901
  -OEChem-12282219263D

 50 52  0     1  0  0  0  0  0999 V2000
    2.5825    0.5582    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -0.7864   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -2.4780   -2.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -2.8389   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    0.5315    2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -3.5718   -1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    1.7516   -0.2477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    3.9034   -0.8239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    0.1569    0.7879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    4.2364   -0.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    2.2388    0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -0.5035   -1.2666 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8873   -1.8254   -1.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2223    0.3780   -0.0122 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2869   -1.5919   -0.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2265   -0.6705    0.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6200   -0.3279    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    2.1419   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    2.8403   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    3.4813   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.5104    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    3.5385    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -0.5236    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -1.9519    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -2.9972    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -2.7901   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -4.4102    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.0263   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -2.5023   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -0.0276    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -1.1625   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -1.1407    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    0.2040    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -1.2243    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -1.5120   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -1.9102   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -3.2247    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.8029   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.7403    2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -0.4092    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    4.0933    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -0.0640    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -0.4416    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053   -2.1475    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -3.1302   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   -1.7556   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -5.0754    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -4.7706    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -4.4831    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -3.4535   -1.9583 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 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 26  1  0  0  0  0
  6 50  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101928901

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
37
77
86
48
116
42
84
105
73
78
58
107
26
33
45
89
28
95
25
100
96
102
61
38
32
108
65
64
112
109
82
122
17
6
39
119
113
120
79
54
55
14
80
23
110
19
1
40
76
118
21
83
51
98
72
85
16
20
29
91
46
123
18
114
93
41
69
125
50
52
63
27
99
124
2
22
115
71
88
13
4
121
8
75
87
92
12
66
15
111
59
60
31
30
36
106
24
43
53
103
81
94
97
90
47
74
68
44
10
5
67
57
104
11
35
117
49
56
7
101
70
62
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.56
10 -0.57
11 -0.62
12 0.28
13 0.28
14 0.54
15 0.28
16 0.28
17 0.28
18 -0.15
19 0.04
2 -0.68
20 0.48
21 0.41
22 0.47
23 0.51
24 -0.29
25 -0.28
26 0.42
27 0.14
3 -0.68
35 0.4
36 0.4
37 0.4
38 0.15
39 0.4
4 -0.68
40 0.4
41 0.15
44 0.15
5 -0.68
50 0.4
6 -0.68
7 0.05
8 -0.57
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 donor
3 10 11 22 cation
3 7 8 19 cation
3 9 11 21 cation
5 7 8 18 19 20 rings
6 1 12 13 14 15 16 rings
6 10 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
06134FC500000003

> <PUBCHEM_MMFF94_ENERGY>
64.1894

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.684

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18193014796453907363
13083527 12 18194676201235383201
14081887 123 18410006603161312346
14844126 61 18260263006235313362
14955137 171 17760638566634541576
19026451 147 17979347891545175091
20028762 73 18197232356461868537
21133410 52 17261864968291556234
21421861 104 18047216286393548385
23419403 2 17536283149755390012
3178227 256 16966061185473814817
3298306 158 17040076438273980751
469060 322 17626629994609108638
5265222 85 17470473741444700438
57527293 21 18412546509655260266
613672 6 18265044915391396923

> <PUBCHEM_SHAPE_MULTIPOLES>
495.53
7.17
6.31
1.56
2.59
3.04
0.04
-6.77
2.69
-5.23
-1.05
0.84
-1.06
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1043.656

> <PUBCHEM_SHAPE_VOLUME>
274.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$