2137224
  -OEChem-04182411093D

 61 65  0     0  0  0  0  0  0999 V2000
    5.5250    0.5529    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8661   -0.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -4.1522   -1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.2778    1.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    3.1223   -0.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    3.0514   -0.9328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    0.4897    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    1.6777   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    1.2234    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    2.0678   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.1344    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -1.4878    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    1.9499   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    0.1400    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    2.4730   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    1.5284   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.6785    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    0.9328    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    2.0941   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465    0.1680    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448    2.4806    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -0.2332    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -2.8601   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -3.5832    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736    0.7225    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634    2.0794    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -3.9655   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -4.6887    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -1.6916    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -4.8799   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4925    0.3174    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337   -0.2971   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    3.9028    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -3.1790   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -0.4977    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.6869    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -1.3807    2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.7565    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    3.3793   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -0.5949   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    3.5433   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -2.1639   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -3.4457    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5367    2.8372    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876   -5.4008    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -2.3050    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -1.9288    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445   -1.9948   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -5.7430   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8512   -0.3154   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902   -0.2221    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1590    1.1855    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676    0.1945   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -1.2445   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577   -0.5056   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    4.4226   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8537    3.4841    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    4.6227    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -2.1875   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -3.1674   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -3.4789   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 32  1  0  0  0  0
  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2137224

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
10 0.35
11 -0.05
12 0.51
13 0.35
14 -0.15
15 -0.15
16 0.09
17 -0.14
18 0.08
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 -0.14
26 -0.15
27 0.08
28 -0.15
29 0.14
3 -0.36
30 -0.15
31 0.14
32 0.28
33 0.28
34 0.28
35 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
49 0.15
5 -0.45
6 -0.45
7 0.1
8 0.09
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
1 6 acceptor
5 5 6 9 10 13 rings
6 16 20 21 22 25 26 rings
6 17 23 24 27 28 30 rings
6 4 7 8 9 10 11 rings
6 7 8 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00209C8800000001

> <PUBCHEM_MMFF94_ENERGY>
160.5996

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.166

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18119247256262394081
10190206 1 18196641019993188006
10906281 52 17896056415576100289
11135926 11 18409441475954877413
11181472 205 18268431227750617105
11297010 23 18119230788719576349
11421498 54 17988366962062863337
11488393 25 18266190426160754050
11513181 2 18201434753869068719
11963148 33 18260261954380685171
12156800 1 17607840431622563751
12788726 201 17905876330228105002
1361 2 18335704965867758464
14028597 1 17703239420704349153
14040221 310 17409651387090858612
14659021 117 17548124984534073800
14790565 3 18337954605196868728
15274700 242 18117537725943773906
15927050 60 18341614862347516934
17909252 39 18123192299027952298
18681886 176 18408600396562124288
19311894 1 17908976948307378111
20028762 73 18410292514854933580
21197605 99 18261398883736572475
21344244 181 18130803239175389982
21344244 246 18196380221749117278
23559900 14 18048589318655655961
255183 313 18266999800347774776
38695281 34 18412263938924032635
4017518 198 18341624733031325534
4280585 95 17543060182862962794
4461854 278 18122644983426083827
46194498 28 18121497951799492275
5265222 85 18266750254152829868
59755656 215 18260271802222859152
6669772 16 18413114965772722062
6700243 42 16547226944389579006
9658208 31 18200306770749534880

> <PUBCHEM_SHAPE_MULTIPOLES>
667.15
13.41
6.48
1.22
12.76
7.21
-0.15
-9.9
1.53
-5.8
-2.23
-0.19
1.03
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1473.179

> <PUBCHEM_SHAPE_VOLUME>
362.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$