146153051
  -OEChem-06142410173D

 45 47  0     1  0  0  0  0  0999 V2000
    0.4773   -2.1456   -1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    2.7527   -0.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    3.2646    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610    0.0571    1.9626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.6271    2.4734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -2.7743    0.5160 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.1654    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -1.4918    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    0.5580    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -2.5334    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -2.8972   -0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7201    1.2928    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.9967   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -2.5554   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.5927   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -4.3832   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    0.3983   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.2941    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    1.6668   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    1.9691   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    1.9591    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    0.9990    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    3.7613    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.5237   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -1.3689    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -1.8713    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    1.2913   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -0.1227   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -3.4888    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -2.2608   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -2.7024    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    0.5872    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    2.0277    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -3.1574    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -2.4391   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -1.9607   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -4.6375   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   -5.0071    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -4.6465   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    0.1939   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -1.0695    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    1.2332    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    4.5728   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    4.1625    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    3.0156   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  3  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153051

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.3
11 0.06
12 0.2
13 0.14
14 0.57
15 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.2
21 0.08
22 -0.15
23 0.56
24 -0.18
3 -0.36
34 0.37
4 -0.21
40 0.15
41 0.15
42 0.15
45 0.18
5 -0.21
6 -0.73
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 6 donor
5 2 3 19 21 23 rings
6 15 17 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61E5B00000002

> <PUBCHEM_MMFF94_ENERGY>
39.9548

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18130515153874797569
10291535 26 17541391571674626388
10498660 4 18194951061957365278
10871710 139 18120663679823524759
1100329 8 17906459079933294439
11211813 163 18337690667668796388
12156800 1 17041549083912460571
12422481 6 17762582168417532234
12553582 1 18195232537361174779
12788726 201 17831594428504299876
128993 33 18059280002923738360
13009979 54 17973131158691919842
13899415 154 17686619456384823767
13994607 96 17098923834296803780
14386348 128 18200864098131543635
14713325 29 18192446370849791186
14787075 74 17388262500714923659
151778 21 18125169229461565009
17492 54 17825382148493166197
17921350 177 16884969488495662004
18219364 16 17623562052361722179
18785283 64 17691143538758364065
19930381 70 14736490348801698774
21141583 151 17616816973653439956
23419403 2 14814673630960467394
23559900 14 17833553393073862805
238 59 17336139855789909525
350125 39 18198051491774826107
35225 105 17774993609551516037
3524813 1 17477475413877341927
44154327 71 18410289211982859039
469060 322 14058969926593456696
6287921 2 18264213521633958236
81228 2 17910639341300415003

> <PUBCHEM_SHAPE_MULTIPOLES>
461.36
6.65
5.21
1.76
5.25
0.72
-0.26
-3.34
1.54
-2.79
0.74
1.72
-0.19
-2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.005

> <PUBCHEM_SHAPE_VOLUME>
260.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
