208851
  -OEChem-04262421253D

 34 36  0     1  0  0  0  0  0999 V2000
    0.0254    1.8720    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    2.1355   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    0.3736    0.8070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    2.0176   -0.8929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -0.3496    1.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0437   -1.3886    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.9176    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.7998    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    0.1092    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.1470    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -2.6522    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -1.6806   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.4754    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    1.1246   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -3.4359   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -2.9535   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    1.7978   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.0461   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    1.5539   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    0.9685   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.7075    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    0.5095    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    1.9470    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -3.0325    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -1.3217   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -1.2674    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    1.5909   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -4.4309   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -3.5804   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -0.5022    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    2.3402   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    1.3018   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    2.4611   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    1.7488   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208851

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
9
10
8
7
6
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.36
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.57
20 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.37
34 0.37
4 -0.8
5 0.35
6 -0.14
7 0.12
8 0.57
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00032FD300000001

> <PUBCHEM_MMFF94_ENERGY>
57.8156

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17825969283444686284
11578080 2 18199463457926308368
12173636 292 18410288142240623045
12403814 3 18262252121833756233
12592029 89 18188497847819930083
12714826 92 18198636616465165658
13149001 5 17916573358057771841
133893 2 17764324841942311475
13583140 156 17459761302269906651
13836976 161 18192981643880742637
14181834 199 17905324022670964503
14251751 93 18333733515548554375
15210252 30 17610596980582540031
16752209 62 18341039817560298899
16945 1 18124032587867583418
17134986 127 18263926548793023895
18785283 64 17617679665090141873
19868273 293 18409169913414272680
20645476 183 18335419058279050586
20871999 31 18200879585714995510
21285901 2 17986407787045573519
21524375 3 18261112933023916425
22889148 1 18058713823350148135
22907989 373 18269276931435258773
23114952 82 17760084021589084325
23419403 2 17058632191509159098
23557571 272 17834373984697284064
23559900 14 18060702789252204122
23566358 2 18201727210570525399
23598291 2 17968082119555442106
238 59 17392440374338911701
26353 1 17619615226250716079
2748010 2 18271250404557679099
298252 57 18261392208929970472
3060560 45 18191862319114935238
352729 6 18200035023383541674
458136 41 18126292948083566643
559249 180 18408603631220922554
7164475 11 18265610056078332134
7832392 63 18186519917070874556
81228 2 18051126200954635571
90525 40 18408045108418323714
9862522 239 17824241749051324740

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
6.23
3.34
1.34
4.4
2.03
-0.17
-2.95
2.31
-3.3
1.04
0.09
-0.63
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.687

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$