11080
  -OEChem-05072410293D

 20 21  0     0  0  0  0  0  0999 V2000
    3.5826    1.3373    1.1988 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.3224   -0.8881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    0.1628   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.6441    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.4319   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -2.0221    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.5407   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -0.0495    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   -1.8026   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   -2.5962    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    2.1148   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.3212    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.7471    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -2.6617    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    2.1973   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.6505    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -2.2648   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -3.6634    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    3.1815   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    1.7688    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11080

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.27
10 -0.15
11 -0.15
12 -0.15
13 0.57
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.48
20 0.15
5 0.18
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00002B4800000001

> <PUBCHEM_MMFF94_ENERGY>
38.5397

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.328

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18339924912901206561
12382932 28 18337114565359436592
13140716 1 17905053895287630307
13380535 76 18410007719499290023
14420673 8 18265038160557515866
14614273 12 18261382335063913965
15490181 7 18339360747445757791
15852999 172 17823680998157757373
16945 1 18336559316414219687
17804303 29 18337675213938575598
17846911 113 18411412942657112033
193761 8 18264494992252729311
20510252 161 18270123555457289240
20511035 2 18117576036535517959
20871998 184 18197223761055629982
21524375 3 18342735200302781094
21650355 55 17761193815532077914
220403 375 18263629693548904036
2334 1 18336273340433069639
23388829 49 16470642175141350140
23402539 116 18126834130684302751
23552423 10 17900835855182530183
23559900 14 18270699597483645260
257057 1 17187554487005959326
27216 239 17341790572647519528
2748010 2 18263095322640290295
305870 269 18336257925811281594
3071541 236 18187921854098511171
5255222 1 17685222668336244077
53812653 166 18193844730248538246
5706482 22 18338781390812068426
7097593 13 18116971426158779848
7364860 26 18053382089466474774
81228 2 18122631814264445778
90316 7 17968922193546897188

> <PUBCHEM_SHAPE_MULTIPOLES>
266.4
4.44
2.63
0.87
2.83
1.03
-0.08
-2.75
-1.32
-0.64
-0.13
0.44
-0.13
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.532

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$