11769676
  -OEChem-04252403203D

 28 30  0     1  0  0  0  0  0999 V2000
   -0.7485   -1.8039    0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -1.4733   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683   -1.2513    1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.1331   -0.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -0.1211   -1.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1102   -1.4223   -0.5144 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2775    0.9441   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -1.0912   -0.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5743    0.4122    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784    1.0904   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    2.2734    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.0605    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -1.0812    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    1.1065    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    0.4903    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    0.0115   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -2.2162   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -1.6111    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    0.9629   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    1.2728   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    2.4372    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084    3.1902   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    2.7837    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.1882    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -2.4384   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172    0.8270    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.6020    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    0.8167    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11769676

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.3
11 0.14
12 -0.29
13 0.78
14 -0.29
15 0.14
2 -0.68
23 0.15
24 0.15
25 0.4
3 -0.57
4 -0.66
5 0.44
6 0.28
7 -0.14
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 4 5 6 13 rings
5 5 6 7 8 9 rings
6 4 5 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00B3974C00000001

> <PUBCHEM_MMFF94_ENERGY>
35.1005

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.391

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18268148665249394222
12382932 28 18410572920068257256
12423570 1 8661235086515019806
12491281 212 17631450072990891553
12824470 246 16661192775763083843
13024252 1 12613301028270849709
13140716 1 18267868267945432856
13380535 76 18340473474846094044
13764800 53 18408887312866233529
15219456 202 18343303643688120582
16945 1 18339646770687080020
17844478 74 18410301340748852994
19049666 15 18268154166965512730
20510252 161 18412260679196920552
20511035 2 18269276768200114556
20871998 184 18341326807401208956
21501502 16 18269828727543202060
22344851 341 18267298734023489578
22802520 49 18199761236577047686
2334 1 18411982438188022268
23402539 116 18268127903266780863
23419403 2 11736860334083519196
23493267 7 18260258638480627368
23559900 14 17980767035456738782
2748010 2 18411985719453216420
81228 2 18260840288779560577

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
4.51
2.2
0.99
2.81
0.38
0.03
0.53
1.09
-0.78
0.13
-0.09
-0.27
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.368

> <PUBCHEM_SHAPE_VOLUME>
158.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$