70116154
  -OEChem-04252402283D

 41 41  0     0  0  0  0  0  0999 V2000
    3.5860   -1.7445   -0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588    0.3734    0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    1.2808   -1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532   -0.3158    0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -1.3177    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -1.2933    2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -2.7030    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -0.4425    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.5492    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    0.6152    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    0.7649   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.5766   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.6118    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.6398   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.4228    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    1.5485    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    1.2982   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    1.8531   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -2.7858   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    1.5013    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -1.0897    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -1.9774    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.2896    2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -1.5958    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -3.4150    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -2.6941   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -3.1017    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -1.4280    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    1.6286    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -1.3726   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    2.4957    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    2.4102    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293    1.2172    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240    2.2344   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809    1.9373   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.5859   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.4543   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -3.2168   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113    1.2915    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.6397    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    2.4068    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  3  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70116154

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
47
54
44
36
9
23
11
24
40
4
55
30
51
53
1
37
38
18
58
32
34
17
57
8
50
13
31
43
28
48
26
27
45
46
29
41
56
39
42
35
22
59
6
15
20
60
2
49
14
52
21
3
10
16
12
33
25
19
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.18
11 0.62
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 -0.14
18 -0.3
19 0.28
2 -0.36
20 0.28
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.47
5 0.3
8 -0.04
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 5 6 7 hydrophobe
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
042DE33A00000005

> <PUBCHEM_MMFF94_ENERGY>
86.7668

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17132111346902869202
1100329 8 16752123109129771337
11370993 144 18270415905581168371
11405975 8 18334294249283059537
11552529 35 17559962206665802495
11796584 16 17894632501068882986
12236239 1 16343701032147448245
12403259 118 18189325943870425828
12403259 415 18270960284049022712
12500047 106 18408881850047491603
12616971 3 14851607678278171436
13296908 3 18410578391851349803
13533116 47 17775001233334705123
13544592 145 18264211318257628903
13583140 156 17988922327198406429
14386348 63 18410858754383954076
15375358 24 18412261722620570646
17349148 13 15123502593355108565
17980427 23 17458627877843884796
200 152 17346593071743840281
20279233 1 18412266142284271599
20645477 56 18333447634547607157
20645477 70 18059855004740080358
20681677 155 17821725022843714849
21709351 56 18338230582942436476
22943178 12 18410013251675565179
23402539 116 17240194461052778868
23557571 272 18259987106384861585
23559900 14 18411419475798007470
26918003 58 18342173366998749896
34934 24 18272360975941922398
3545911 37 18412825793882501921
4072396 5 18271227354200800984
4214541 1 18335136522698540881
5104073 3 18410013217089078258
59755656 520 18187071833748794885
602551 16 17458630050859946378
8272917 22 18059855022146601420
9709674 26 18411700976333616431

> <PUBCHEM_SHAPE_MULTIPOLES>
389
11.99
2.54
1.3
2
1.49
-0.33
-3.76
-0.11
-0.59
0.46
-0.97
0.4
3.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.089

> <PUBCHEM_SHAPE_VOLUME>
226.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$