8159601
  -OEChem-04242403463D

 51 53  0     0  0  0  0  0  0999 V2000
    2.6304    2.5352    1.3237 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -1.7808    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.5666    1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    1.1097   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -1.2904   -1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.7167    1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.6260   -1.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -3.3463   -0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    1.3528   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -0.0897    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    1.7820   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -2.3259   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -3.5692   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    2.6808    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1366   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -1.4432    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -2.0533   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -1.1072   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.2878    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   -0.0152   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    3.2364    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    2.1504   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -0.8981   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -2.7842   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -2.9366    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    3.2374    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    2.7020   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    0.2147    3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    1.3138   -1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.4214   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    2.0262    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -0.1614    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -0.3627    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -3.9415    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -4.3674   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -1.7074    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.7329   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -3.4957   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    3.6548    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.7346   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.7510   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -2.5418   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -3.7411   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    3.6612    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    2.7150   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.7178    3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.1908    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    1.0054    3.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307    2.2548   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    0.5273   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    1.4349   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  2  0  0  0  0
  6 25  2  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  2  0  0  0  0
 17 37  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8159601

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.06
11 0.2
12 -0.14
13 0.44
14 0.04
15 0.23
16 -0.15
17 -0.15
18 0.66
19 0.08
2 -0.43
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.34
25 0.57
26 -0.15
27 -0.15
28 0.28
29 0.28
3 -0.36
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.36
40 0.15
41 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 -0.57
8 -0.73
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 7 11 14 15 rings
6 12 16 17 19 20 23 rings
6 14 15 21 22 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
4

> <PUBCHEM_CONFORMER_ID>
007C817100000001

> <PUBCHEM_MMFF94_ENERGY>
70.0963

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18269561692109501130
107951 10 17095517367054093161
10816530 90 17467608423065272173
11513181 2 17699289863041426551
12038231 1 18194964277851231746
12156800 1 16089758741519003640
12539773 59 17775284963121922983
12596599 1 18131361807935173374
13122387 1 16896519785035747102
13402501 40 18408036303940959182
13560911 43 17397815161006310202
13615921 28 17346596408659051929
14840074 17 18265638531415793753
16067690 210 15768930121883738552
161222 619 16034674145191955505
17093844 170 18337100255135301396
20764821 26 17691691086805795046
21585483 110 18192983830272700501
22749437 52 18051971721191195698
23559900 14 18339917238075139304
3014063 31 18338794516263689086
3027735 51 18267302028437855333
35225 105 16341729466165139425
354706 35 17976528730629722492
45266715 3 17910353442882299981
463206 1 18411981398732083673
508706 21 18115300206427336399
6287921 2 15750071032488700785

> <PUBCHEM_SHAPE_MULTIPOLES>
561.35
8.8
5.06
1.83
2.05
1.32
-0.9
-0.11
2.26
0.84
-0.11
-1.45
-0.44
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1180.07

> <PUBCHEM_SHAPE_VOLUME>
318.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$