69228216
  -OEChem-05142405513D

 36 38  0     0  0  0  0  0  0999 V2000
    0.8161    0.1493   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -1.8264   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    2.7109    0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    1.2939   -2.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.5450   -0.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -3.1657   -0.6652 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.7124   -2.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -1.2137   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -1.0359   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -0.2844   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -2.2342   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -0.5484   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    0.1123    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.0657    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    0.6273   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    0.4290    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    2.0608    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.4478    1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.8096    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    0.5825    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -0.4926    2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.0226    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    1.2178   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -3.0222   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -2.5213   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -4.0179   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    1.3785    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139    0.2567    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    3.0636    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.8414    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    0.9612   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -0.9258    3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -0.0122    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801   -1.8168   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    1.6970   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.1350   -3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  3  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69228216

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
33
26
32
36
21
31
27
23
20
25
22
4
35
37
30
2
28
16
29
17
34
3
19
24
10
18
15
14
1
11
13
12
8
6
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.16
11 -0.05
12 0.08
13 0.08
14 -0.15
15 0.09
16 -0.14
17 -0.14
18 -0.15
19 0.54
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.54
24 0.4
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.37
36 0.37
4 -0.57
5 -0.5
6 -0.5
7 -0.8
8 0.1
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
5 5 6 8 9 11 rings
6 10 12 14 16 17 19 rings
6 13 15 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
52

> <PUBCHEM_CONFORMER_ID>
042056B800000005

> <PUBCHEM_MMFF94_ENERGY>
116.1985

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17622151791203150047
10498660 4 18273219668648384425
10615611 76 17968954079114746429
10646746 165 18131346401797402528
10670039 82 18411709789369170396
11552529 35 17314806306348649947
11640471 11 18041851738954563004
11725454 13 16844988187756016410
12236239 1 18187359961308178040
12403259 118 18259701181853849873
12403259 415 17847061094841059098
12633257 1 17095239207237968176
12788726 201 17901391408791694875
13140716 1 17981034538371714995
13583140 156 16951132901434002671
13965767 371 18189890912041692952
14251757 17 16845577504144402915
14341114 328 17967257494245040817
14739800 52 18124585647187172560
15664445 248 15964269834901822126
15842332 3 18042114531013589166
16752209 62 18342175617456150167
17818456 19 18411693258377527914
1813 80 17604981530361482042
18186145 218 17275113833432594579
20715895 44 17682384863792192261
20739085 24 17970054557648455218
21427221 339 18114177532320046534
22149856 69 18126585448954015993
23366157 5 18118971291216923799
235170 7 15554440791194313117
23557571 272 17417528132764983429
23559900 14 18200036110062774774
23598288 3 18190749832486572346
23598291 2 18041837436903410238
341906 21 18343299279637630424
350125 39 18126289631709599859
38570 142 17459777958823058708
469060 322 18271259312968165531
474 4 18114185207226274435
495365 180 16988839463192966158
513202 73 17100004340968777466
5265222 85 18058170704236567846
57527295 17 16414377562608906692
7064713 232 18411415073050775873
7097593 13 18042387063509888986
77492 1 18114173198729777714
7808743 9 18270676597200999912
9981440 41 18411697660956909755

> <PUBCHEM_SHAPE_MULTIPOLES>
434.91
9.9
2.62
1.64
2.29
1.01
-0.03
-5.17
2.05
2.41
-0.71
-2.88
-0.49
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.598

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$