262953
  -OEChem-04182411303D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.6162    2.5107   -0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    1.7254    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.8633   -0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -0.2133    2.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275    0.1487   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.1104   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    0.6304   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.6502   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    1.5817   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -0.2820    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.8279    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -0.1812   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -1.7469   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -0.5250    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -0.2729    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -1.5593   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -0.4241   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -0.5961   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    2.6589    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    1.8277    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.0485   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -2.7562   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -0.6608    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.1290    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -2.4173   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -0.4793   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.7853   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -0.0452    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.3423    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
262953

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.37
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.63
4 -0.9
5 0.36
6 0.09
7 0.12
8 0.18
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0004032900000001

> <PUBCHEM_MMFF94_ENERGY>
67.5146

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 13795255644215347531
11471102 20 18409445916745092572
11796584 16 16660636328796629402
12236239 1 17703791444466417471
12363563 72 18334861584688246518
12553582 1 18341896290305797206
13140716 1 18123465244705729376
13296908 3 18187083948891635694
13296909 8 16845294891275658929
13544653 18 18335703819169149062
13581323 91 16200434671548638791
13760787 5 18411421726202608748
14289901 80 15482675697166074966
14386348 63 18040156231520476194
15375358 24 18040431118259843946
15375462 189 18060137648010925808
16945 1 18410858793587383412
17357779 13 18334284358015860869
1813 80 18200610128352451540
18186145 218 17458339724034818061
200 152 18272083898832387647
20279233 1 17822012016605396370
20645477 70 18335417950641828774
21267235 1 18412832365414547574
22094290 60 16225764116707156335
221490 88 18119810467601808239
22646028 1 17847058891359468119
23175994 123 18186242835787633533
23402539 116 18341608196373078646
23559900 14 17240197708327694666
26918003 58 18040996241540654498
2748010 2 18267861671519387268
2871803 45 18334011653842266590
474 4 17700681033382805896
5104073 3 18268422435534649226
573450 72 16988843873839334431
602551 16 14979665650134368334
77492 1 17704077334563902901
81228 2 18042685009580944084

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
8.85
1.65
1.19
1.03
0.68
0.32
-3.04
-0.42
1.2
-0.1
-1.57
-0.15
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.68

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$