1540933
  -OEChem-06192423173D

 36 37  0     0  0  0  0  0  0999 V2000
    3.6967   -1.5826    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.0163    0.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166   -0.3882   -0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    0.6648   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.6631   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -0.7752   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.4123    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.9756    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    0.8769   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.3100   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.4011    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -1.0070   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    1.1108    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    0.6828    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938   -1.5329   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    0.5849    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -0.7370    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0778   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    0.8428    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.6899   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    1.5733   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.0055   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -1.4959    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.1148    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    1.5949    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.8572    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.9921    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428    0.4461   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.9498   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -1.6348   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.1408    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    1.2846   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    1.3231    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -2.5614   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567    1.2045    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738   -1.1463    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 18  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  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 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1540933

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.14
11 0.57
12 -0.15
13 -0.15
14 0.26
15 -0.15
16 -0.15
17 -0.15
18 0.36
2 -0.66
3 -0.56
30 0.15
31 0.15
34 0.15
35 0.15
36 0.15
7 0.3
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 10 12 13 15 16 17 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0017834500000001

> <PUBCHEM_MMFF94_ENERGY>
36.6327

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17603579755608640345
11089746 13 9583515404465412414
11128504 68 17603872225632920556
11315181 36 18272652368251470001
117890 112 9223234052878443622
12166972 35 17748830705321735708
12236239 1 18131917073970464968
12251169 10 18413388740099787373
12596602 18 17060054899447337235
13288520 33 18410856573104998773
13675066 3 17275098440449088713
13740256 8 18408886264994219089
13862211 1 18260259751056329562
14123256 10 17749108902710501430
1420 363 17748830713183377178
14251718 22 17749108902462601022
14341114 176 18272373100671704273
14350574 20 18335138712952383788
14787075 74 18113619010187938976
15209289 33 18334574659735758075
15527383 91 18413670214670627977
17834072 33 18411702114336536276
17844677 252 18202006546447722633
1813 80 17895203173035359829
19489759 90 7925913677410570399
20612939 158 18041282174377297437
21054139 6 11602827938259884241
21150785 3 17821738226364239822
21267235 1 18409734006351422491
22950370 63 18412263921775623532
23035841 295 18411419501235566842
23402539 116 18413103957433912452
23522609 53 18192740940760314012
23536379 177 17703793617624826272
23559900 14 18268983362363775449
23590187 156 11386370356806244485
351380 180 8646769997497288670
4214541 1 18342455941861699465
4325135 7 18113057134023788678
4463277 17 18413671314092519936
474229 33 17748827427301618770
5104073 3 18339071601551741264
5207 217 17095529517516274588
59755656 520 16588023533079529266

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
14.23
1.51
0.86
8.53
0.02
-0.03
-2.99
0.02
-0.49
-0.01
-0.39
0.03
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.651

> <PUBCHEM_SHAPE_VOLUME>
198.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
